data_27448 ####################### # 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 apo-AdcR ; _BMRB_accession_number 27448 _BMRB_flat_file_name bmr27448.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" 219 "13C chemical shifts" 509 "15N chemical shifts" 137 "T1 relaxation values" 137 "T2 relaxation values" 435 "order parameters" 75 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' 27447 ; Backbone and side-chain methyl relaxation rates, methyl order parameters, stereospecific resonance assignments, and relaxation rates for Zn(II) 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 'apo AdcR homodimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label AdcR_chain1 $AdcR_chain AdcR_chain2 $AdcR_chain stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_AdcR_chain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common AdcR_chain _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'zinc sensing transcriptional regulator' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 146 _Mol_residue_sequence ; MRQLAKDINAFLNEVILQAE NQHEILIGHCTSEVALTNTQ 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_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $AdcR_chain 'Streptococcus pneumoniae' 1313 Bacteria . Streptococcus pneumoniae D39 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $AdcR_chain 'recombinant technology' . Escherichia coli . pET3a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_DCN _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $AdcR_chain 0.45 mM 0.3 0.6 '[U-13C; U-15N; U-2H]' MES 25 mM . . 'natural abundance' 'sodium chloride' 50 mM . . 'natural abundance' 'sodium azide' 0.02 '% w/v' . . 'natural abundance' DSS 0.4 mM . . 'natural abundance' TCEP 1 mM . . 'natural abundance' stop_ save_ 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]' 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]' 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]' 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 2.013 0.020 1 2 1 1 MET CE C 16.910 0.3 1 3 3 3 GLN H H 8.765 0.020 1 4 3 3 GLN C C 177.562 0.3 1 5 3 3 GLN CA C 57.250 0.3 1 6 3 3 GLN CB C 27.295 0.3 1 7 3 3 GLN N N 124.096 0.3 1 8 4 4 LEU H H 8.716 0.020 1 9 4 4 LEU HD1 H 0.723 0.020 1 10 4 4 LEU HD2 H 0.823 0.020 1 11 4 4 LEU C C 178.012 0.3 1 12 4 4 LEU CA C 56.861 0.3 1 13 4 4 LEU CB C 39.507 0.3 1 14 4 4 LEU CG C 26.023 0.3 1 15 4 4 LEU CD1 C 22.988 0.3 1 16 4 4 LEU CD2 C 23.394 0.3 1 17 4 4 LEU N N 119.478 0.3 1 18 5 5 ALA H H 7.854 0.020 1 19 5 5 ALA HB H 1.484 0.020 1 20 5 5 ALA C C 179.105 0.3 1 21 5 5 ALA CA C 55.598 0.3 1 22 5 5 ALA CB C 18.291 0.3 1 23 5 5 ALA N N 119.115 0.3 1 24 6 6 LYS H H 7.146 0.020 1 25 6 6 LYS C C 179.761 0.3 1 26 6 6 LYS CA C 58.734 0.3 1 27 6 6 LYS CB C 30.635 0.3 1 28 6 6 LYS N N 116.424 0.3 1 29 7 7 ASP H H 8.266 0.020 1 30 7 7 ASP C C 179.664 0.3 1 31 7 7 ASP CA C 57.017 0.3 1 32 7 7 ASP CB C 39.451 0.3 1 33 7 7 ASP N N 122.998 0.3 1 34 8 8 ILE H H 8.653 0.020 1 35 8 8 ILE HD1 H 0.853 0.020 1 36 8 8 ILE C C 176.566 0.3 1 37 8 8 ILE CA C 65.348 0.3 1 38 8 8 ILE CB C 37.107 0.3 1 39 8 8 ILE CG1 C 28.883 0.3 1 40 8 8 ILE CD1 C 14.739 0.3 1 41 8 8 ILE N N 122.065 0.3 1 42 9 9 ASN H H 7.503 0.020 1 43 9 9 ASN C C 176.249 0.3 1 44 9 9 ASN CA C 56.683 0.3 1 45 9 9 ASN CB C 39.120 0.3 1 46 9 9 ASN N N 117.039 0.3 1 47 10 10 ALA H H 8.178 0.020 1 48 10 10 ALA HB H 1.526 0.020 1 49 10 10 ALA C C 180.198 0.3 1 50 10 10 ALA CA C 54.540 0.3 1 51 10 10 ALA CB C 18.371 0.3 1 52 10 10 ALA N N 120.398 0.3 1 53 11 11 PHE H H 8.160 0.020 1 54 11 11 PHE C C 175.861 0.3 1 55 11 11 PHE CA C 60.076 0.3 1 56 11 11 PHE CB C 38.453 0.3 1 57 11 11 PHE N N 120.007 0.3 1 58 12 12 LEU H H 8.454 0.020 1 59 12 12 LEU HD1 H 0.820 0.020 1 60 12 12 LEU HD2 H 0.776 0.020 1 61 12 12 LEU C C 178.922 0.3 1 62 12 12 LEU CA C 57.171 0.3 1 63 12 12 LEU CB C 39.521 0.3 1 64 12 12 LEU CG C 25.940 0.3 1 65 12 12 LEU CD1 C 26.417 0.3 1 66 12 12 LEU CD2 C 23.477 0.3 1 67 12 12 LEU N N 119.070 0.3 1 68 13 13 ASN H H 7.952 0.020 1 69 13 13 ASN C C 176.772 0.3 1 70 13 13 ASN CA C 55.685 0.3 1 71 13 13 ASN CB C 37.164 0.3 1 72 13 13 ASN N N 115.416 0.3 1 73 14 14 GLU H H 7.691 0.020 1 74 14 14 GLU C C 178.607 0.3 1 75 14 14 GLU CA C 58.689 0.3 1 76 14 14 GLU CB C 27.576 0.3 1 77 14 14 GLU N N 119.881 0.3 1 78 15 15 VAL H H 7.905 0.020 1 79 15 15 VAL HG1 H 0.631 0.020 1 80 15 15 VAL HG2 H 0.406 0.020 1 81 15 15 VAL C C 178.789 0.3 1 82 15 15 VAL CA C 65.484 0.3 1 83 15 15 VAL CB C 30.592 0.3 1 84 15 15 VAL CG1 C 21.227 0.3 1 85 15 15 VAL CG2 C 22.379 0.3 1 86 15 15 VAL N N 118.358 0.3 1 87 16 16 ILE H H 7.821 0.020 1 88 16 16 ILE HD1 H 0.703 0.020 1 89 16 16 ILE C C 178.121 0.3 1 90 16 16 ILE CA C 64.454 0.3 1 91 16 16 ILE CB C 37.118 0.3 1 92 16 16 ILE CG1 C 28.659 0.3 1 93 16 16 ILE CD1 C 13.253 0.3 1 94 16 16 ILE N N 119.523 0.3 1 95 17 17 LEU H H 8.247 0.020 1 96 17 17 LEU HD1 H 0.499 0.020 1 97 17 17 LEU HD2 H 0.537 0.020 1 98 17 17 LEU C C 180.684 0.3 1 99 17 17 LEU CA C 57.771 0.3 1 100 17 17 LEU CB C 39.507 0.3 1 101 17 17 LEU CG C 26.140 0.3 1 102 17 17 LEU CD1 C 25.065 0.3 1 103 17 17 LEU CD2 C 23.809 0.3 1 104 17 17 LEU N N 120.594 0.3 1 105 18 18 GLN H H 8.327 0.020 1 106 18 18 GLN C C 178.935 0.3 1 107 18 18 GLN CA C 57.684 0.3 1 108 18 18 GLN CB C 26.154 0.3 1 109 18 18 GLN N N 118.156 0.3 1 110 19 19 ALA H H 7.781 0.020 1 111 19 19 ALA HB H 1.513 0.020 1 112 19 19 ALA C C 180.614 0.3 1 113 19 19 ALA CA C 54.252 0.3 1 114 19 19 ALA CB C 18.571 0.3 1 115 19 19 ALA N N 121.976 0.3 1 116 20 20 GLU H H 7.931 0.020 1 117 20 20 GLU CA C 58.090 0.3 1 118 20 20 GLU N N 117.292 0.3 1 119 21 21 ASN C C 178.012 0.3 1 120 21 21 ASN CA C 54.125 0.3 1 121 21 21 ASN CB C 39.611 0.3 1 122 22 22 GLN H H 7.867 0.020 1 123 22 22 GLN C C 176.384 0.3 1 124 22 22 GLN CA C 56.313 0.3 1 125 22 22 GLN CB C 27.642 0.3 1 126 22 22 GLN N N 119.229 0.3 1 127 23 23 HIS H H 8.086 0.020 1 128 23 23 HIS C C 174.890 0.3 1 129 23 23 HIS CA C 56.130 0.3 1 130 23 23 HIS CB C 28.364 0.3 1 131 23 23 HIS N N 118.399 0.3 1 132 24 24 GLU H H 8.185 0.020 1 133 24 24 GLU C C 176.772 0.3 1 134 24 24 GLU CA C 56.406 0.3 1 135 24 24 GLU CB C 28.699 0.3 1 136 24 24 GLU N N 121.148 0.3 1 137 25 25 ILE H H 8.089 0.020 1 138 25 25 ILE HD1 H 0.666 0.020 1 139 25 25 ILE C C 176.226 0.3 1 140 25 25 ILE CA C 60.818 0.3 1 141 25 25 ILE CB C 37.466 0.3 1 142 25 25 ILE CG1 C 26.284 0.3 1 143 25 25 ILE CD1 C 12.767 0.3 1 144 25 25 ILE N N 121.147 0.3 1 145 26 26 LEU H H 8.089 0.020 1 146 26 26 LEU HD1 H 0.749 0.020 1 147 26 26 LEU HD2 H 0.689 0.020 1 148 26 26 LEU C C 177.246 0.3 1 149 26 26 LEU CA C 54.619 0.3 1 150 26 26 LEU CB C 41.177 0.3 1 151 26 26 LEU CG C 25.789 0.3 1 152 26 26 LEU CD1 C 24.930 0.3 1 153 26 26 LEU CD2 C 23.525 0.3 1 154 26 26 LEU N N 124.959 0.3 1 155 27 27 ILE H H 8.006 0.020 1 156 27 27 ILE HD1 H 0.708 0.020 1 157 27 27 ILE C C 176.833 0.3 1 158 27 27 ILE CA C 60.669 0.3 1 159 27 27 ILE CB C 37.431 0.3 1 160 27 27 ILE CD1 C 12.822 0.3 1 161 27 27 ILE N N 120.696 0.3 1 162 28 28 GLY H H 8.254 0.020 1 163 28 28 GLY C C 174.124 0.3 1 164 28 28 GLY CA C 44.805 0.3 1 165 28 28 GLY N N 112.010 0.3 1 166 29 29 HIS H H 8.289 0.020 1 167 29 29 HIS CA C 55.023 0.3 1 168 29 29 HIS CB C 28.870 0.3 1 169 29 29 HIS N N 118.610 0.3 1 170 30 30 CYS H H 8.291 0.020 1 171 30 30 CYS CA C 58.272 0.3 1 172 30 30 CYS N N 119.624 0.3 1 173 31 31 THR H H 8.289 0.020 1 174 31 31 THR C C 174.549 0.3 1 175 31 31 THR CA C 61.858 0.3 1 176 31 31 THR CB C 68.470 0.3 1 177 31 31 THR N N 115.874 0.3 1 178 32 32 SER H H 8.048 0.020 1 179 32 32 SER C C 174.039 0.3 1 180 32 32 SER CA C 57.773 0.3 1 181 32 32 SER CB C 63.067 0.3 1 182 32 32 SER N N 117.142 0.3 1 183 33 33 GLU H H 8.223 0.020 1 184 33 33 GLU C C 175.910 0.3 1 185 33 33 GLU CA C 55.958 0.3 1 186 33 33 GLU CB C 29.124 0.3 1 187 33 33 GLU N N 122.572 0.3 1 188 34 34 VAL H H 8.028 0.020 1 189 34 34 VAL HG1 H 0.759 0.020 1 190 34 34 VAL HG2 H 0.803 0.020 1 191 34 34 VAL C C 174.416 0.3 1 192 34 34 VAL CA C 60.998 0.3 1 193 34 34 VAL CB C 32.493 0.3 1 194 34 34 VAL CG1 C 20.849 0.3 1 195 34 34 VAL CG2 C 20.608 0.3 1 196 34 34 VAL N N 121.561 0.3 1 197 35 35 ALA H H 8.230 0.020 1 198 35 35 ALA HB H 1.284 0.020 1 199 35 35 ALA C C 176.651 0.3 1 200 35 35 ALA CA C 50.663 0.3 1 201 35 35 ALA CB C 19.327 0.3 1 202 35 35 ALA N N 129.071 0.3 1 203 36 36 LEU H H 8.227 0.020 1 204 36 36 LEU HD1 H 0.595 0.020 1 205 36 36 LEU HD2 H 0.608 0.020 1 206 36 36 LEU C C 178.121 0.3 1 207 36 36 LEU CA C 53.420 0.3 1 208 36 36 LEU CB C 42.486 0.3 1 209 36 36 LEU CG C 25.677 0.3 1 210 36 36 LEU CD1 C 26.181 0.3 1 211 36 36 LEU CD2 C 23.727 0.3 1 212 36 36 LEU N N 123.127 0.3 1 213 41 41 GLU H H 8.503 0.020 1 214 41 41 GLU C C 178.327 0.3 1 215 41 41 GLU CA C 59.345 0.3 1 216 41 41 GLU CB C 27.653 0.3 1 217 41 41 GLU N N 119.323 0.3 1 218 42 42 HIS H H 8.200 0.020 1 219 42 42 HIS C C 178.133 0.3 1 220 42 42 HIS CA C 59.702 0.3 1 221 42 42 HIS CB C 28.912 0.3 1 222 42 42 HIS N N 116.735 0.3 1 223 43 43 ILE H H 8.055 0.020 1 224 43 43 ILE HD1 H 0.581 0.020 1 225 43 43 ILE C C 176.748 0.3 1 226 43 43 ILE CA C 65.769 0.3 1 227 43 43 ILE CB C 36.841 0.3 1 228 43 43 ILE CG1 C 29.139 0.3 1 229 43 43 ILE CD1 C 15.505 0.3 1 230 43 43 ILE N N 121.203 0.3 1 231 44 44 LEU H H 7.958 0.020 1 232 44 44 LEU HD1 H 0.661 0.020 1 233 44 44 LEU HD2 H 0.630 0.020 1 234 44 44 LEU C C 178.607 0.3 1 235 44 44 LEU CA C 57.598 0.3 1 236 44 44 LEU CB C 40.220 0.3 1 237 44 44 LEU CG C 25.396 0.3 1 238 44 44 LEU CD1 C 25.943 0.3 1 239 44 44 LEU CD2 C 24.016 0.3 1 240 44 44 LEU N N 118.153 0.3 1 241 45 45 MET H H 7.828 0.020 1 242 45 45 MET HE H 1.482 0.020 1 243 45 45 MET C C 180.210 0.3 1 244 45 45 MET CA C 58.480 0.3 1 245 45 45 MET CB C 31.553 0.3 1 246 45 45 MET CE C 15.947 0.3 1 247 45 45 MET N N 114.632 0.3 1 248 46 46 LEU H H 8.117 0.020 1 249 46 46 LEU HD1 H 0.716 0.020 1 250 46 46 LEU HD2 H 0.803 0.020 1 251 46 46 LEU C C 179.943 0.3 1 252 46 46 LEU CA C 57.618 0.3 1 253 46 46 LEU CB C 40.638 0.3 1 254 46 46 LEU CG C 26.277 0.3 1 255 46 46 LEU CD1 C 26.569 0.3 1 256 46 46 LEU CD2 C 23.291 0.3 1 257 46 46 LEU N N 122.065 0.3 1 258 47 47 LEU H H 8.144 0.020 1 259 47 47 LEU HD1 H 0.649 0.020 1 260 47 47 LEU HD2 H 1.158 0.020 1 261 47 47 LEU C C 178.497 0.3 1 262 47 47 LEU CA C 54.719 0.3 1 263 47 47 LEU CB C 40.531 0.3 1 264 47 47 LEU CG C 25.971 0.3 1 265 47 47 LEU CD1 C 28.303 0.3 1 266 47 47 LEU CD2 C 23.792 0.3 1 267 47 47 LEU N N 117.245 0.3 1 268 48 48 SER H H 7.691 0.020 1 269 48 48 SER C C 175.072 0.3 1 270 48 48 SER CA C 60.380 0.3 1 271 48 48 SER CB C 62.061 0.3 1 272 48 48 SER N N 114.449 0.3 1 273 49 49 GLU H H 7.377 0.020 1 274 49 49 GLU C C 176.165 0.3 1 275 49 49 GLU CA C 56.413 0.3 1 276 49 49 GLU CB C 30.287 0.3 1 277 49 49 GLU N N 119.298 0.3 1 278 50 50 GLU H H 7.731 0.020 1 279 50 50 GLU C C 173.092 0.3 1 280 50 50 GLU CA C 54.676 0.3 1 281 50 50 GLU CB C 32.124 0.3 1 282 50 50 GLU N N 117.906 0.3 1 283 51 51 SER H H 8.151 0.020 1 284 51 51 SER C C 174.355 0.3 1 285 51 51 SER CA C 57.454 0.3 1 286 51 51 SER CB C 62.500 0.3 1 287 51 51 SER N N 115.617 0.3 1 288 52 52 LEU H H 6.906 0.020 1 289 52 52 LEU HD1 H 0.677 0.020 1 290 52 52 LEU HD2 H 0.823 0.020 1 291 52 52 LEU C C 176.530 0.3 1 292 52 52 LEU CA C 53.093 0.3 1 293 52 52 LEU CB C 46.744 0.3 1 294 52 52 LEU CG C 25.204 0.3 1 295 52 52 LEU CD1 C 26.701 0.3 1 296 52 52 LEU CD2 C 23.327 0.3 1 297 52 52 LEU N N 123.029 0.3 1 298 53 53 THR H H 8.041 0.020 1 299 53 53 THR C C 175.582 0.3 1 300 53 53 THR CA C 59.323 0.3 1 301 53 53 THR CB C 70.964 0.3 1 302 53 53 THR N N 110.443 0.3 1 303 54 54 ASN H H 9.306 0.020 1 304 54 54 ASN C C 177.356 0.3 1 305 54 54 ASN CA C 56.763 0.3 1 306 54 54 ASN CB C 37.127 0.3 1 307 54 54 ASN N N 119.175 0.3 1 308 55 55 SER H H 8.248 0.020 1 309 55 55 SER C C 177.015 0.3 1 310 55 55 SER CA C 60.624 0.3 1 311 55 55 SER CB C 61.653 0.3 1 312 55 55 SER N N 113.582 0.3 1 313 56 56 GLU H H 7.710 0.020 1 314 56 56 GLU C C 179.044 0.3 1 315 56 56 GLU CA C 57.819 0.3 1 316 56 56 GLU CB C 28.902 0.3 1 317 56 56 GLU N N 124.008 0.3 1 318 57 57 LEU H H 8.309 0.020 1 319 57 57 LEU HD1 H 0.683 0.020 1 320 57 57 LEU HD2 H 0.801 0.020 1 321 57 57 LEU C C 177.793 0.3 1 322 57 57 LEU CA C 57.882 0.3 1 323 57 57 LEU CB C 41.729 0.3 1 324 57 57 LEU CG C 25.763 0.3 1 325 57 57 LEU CD1 C 26.164 0.3 1 326 57 57 LEU CD2 C 25.517 0.3 1 327 57 57 LEU N N 120.745 0.3 1 328 58 58 ALA H H 7.840 0.020 1 329 58 58 ALA HB H 1.377 0.020 1 330 58 58 ALA C C 179.372 0.3 1 331 58 58 ALA CA C 55.007 0.3 1 332 58 58 ALA CB C 17.310 0.3 1 333 58 58 ALA N N 119.394 0.3 1 334 59 59 ARG H H 7.647 0.020 1 335 59 59 ARG C C 179.809 0.3 1 336 59 59 ARG CA C 58.363 0.3 1 337 59 59 ARG CB C 29.191 0.3 1 338 59 59 ARG N N 117.085 0.3 1 339 60 60 ARG H H 8.275 0.020 1 340 60 60 ARG C C 178.364 0.3 1 341 60 60 ARG CA C 57.677 0.3 1 342 60 60 ARG CB C 28.996 0.3 1 343 60 60 ARG N N 117.800 0.3 1 344 61 61 LEU H H 7.780 0.020 1 345 61 61 LEU HD1 H 0.575 0.020 1 346 61 61 LEU HD2 H 0.671 0.020 1 347 61 61 LEU C C 175.801 0.3 1 348 61 61 LEU CA C 54.418 0.3 1 349 61 61 LEU CB C 41.845 0.3 1 350 61 61 LEU CG C 25.707 0.3 1 351 61 61 LEU CD1 C 25.765 0.3 1 352 61 61 LEU CD2 C 23.879 0.3 1 353 61 61 LEU N N 116.838 0.3 1 354 62 62 ASN H H 7.855 0.020 1 355 62 62 ASN C C 174.464 0.3 1 356 62 62 ASN CA C 53.423 0.3 1 357 62 62 ASN CB C 36.752 0.3 1 358 62 62 ASN N N 116.985 0.3 1 359 63 63 VAL H H 7.529 0.020 1 360 63 63 VAL HG1 H 0.723 0.020 1 361 63 63 VAL HG2 H 0.623 0.020 1 362 63 63 VAL C C 174.610 0.3 1 363 63 63 VAL CA C 58.125 0.3 1 364 63 63 VAL CB C 34.280 0.3 1 365 63 63 VAL CG1 C 21.495 0.3 1 366 63 63 VAL CG2 C 19.403 0.3 1 367 63 63 VAL N N 109.999 0.3 1 368 64 64 SER H H 8.172 0.020 1 369 64 64 SER C C 175.375 0.3 1 370 64 64 SER CA C 57.353 0.3 1 371 64 64 SER CB C 63.864 0.3 1 372 64 64 SER N N 115.466 0.3 1 373 65 65 GLN H H 8.825 0.020 1 374 65 65 GLN C C 179.020 0.3 1 375 65 65 GLN CA C 58.976 0.3 1 376 65 65 GLN CB C 27.176 0.3 1 377 65 65 GLN N N 121.150 0.3 1 378 66 66 ALA H H 8.378 0.020 1 379 66 66 ALA HB H 1.343 0.020 1 380 66 66 ALA C C 179.992 0.3 1 381 66 66 ALA CA C 54.582 0.3 1 382 66 66 ALA CB C 17.976 0.3 1 383 66 66 ALA N N 122.369 0.3 1 384 67 67 ALA H H 7.821 0.020 1 385 67 67 ALA HB H 1.418 0.020 1 386 67 67 ALA C C 181.133 0.3 1 387 67 67 ALA CA C 54.374 0.3 1 388 67 67 ALA CB C 17.840 0.3 1 389 67 67 ALA N N 122.618 0.3 1 390 68 68 VAL H H 7.712 0.020 1 391 68 68 VAL HG1 H 0.828 0.020 1 392 68 68 VAL HG2 H 0.717 0.020 1 393 68 68 VAL C C 177.052 0.3 1 394 68 68 VAL CA C 66.336 0.3 1 395 68 68 VAL CB C 30.574 0.3 1 396 68 68 VAL CG1 C 22.254 0.3 1 397 68 68 VAL CG2 C 23.524 0.3 1 398 68 68 VAL N N 119.427 0.3 1 399 69 69 THR H H 8.627 0.020 1 400 69 69 THR C C 176.104 0.3 1 401 69 69 THR CA C 66.555 0.3 1 402 69 69 THR CB C 67.506 0.3 1 403 69 69 THR N N 118.053 0.3 1 404 70 70 LYS H H 7.657 0.020 1 405 70 70 LYS C C 178.680 0.3 1 406 70 70 LYS CA C 59.121 0.3 1 407 70 70 LYS CB C 31.182 0.3 1 408 70 70 LYS N N 121.268 0.3 1 409 71 71 ALA H H 7.477 0.020 1 410 71 71 ALA HB H 1.171 0.020 1 411 71 71 ALA C C 180.174 0.3 1 412 71 71 ALA CA C 54.295 0.3 1 413 71 71 ALA CB C 19.237 0.3 1 414 71 71 ALA N N 122.065 0.3 1 415 72 72 ILE H H 8.636 0.020 1 416 72 72 ILE HD1 H 0.127 0.020 1 417 72 72 ILE C C 177.307 0.3 1 418 72 72 ILE CA C 64.429 0.3 1 419 72 72 ILE CB C 36.449 0.3 1 420 72 72 ILE CG1 C 28.192 0.3 1 421 72 72 ILE CD1 C 12.852 0.3 1 422 72 72 ILE N N 118.720 0.3 1 423 73 73 LYS H H 8.090 0.020 1 424 73 73 LYS C C 180.040 0.3 1 425 73 73 LYS CA C 59.633 0.3 1 426 73 73 LYS CB C 30.965 0.3 1 427 73 73 LYS N N 119.688 0.3 1 428 74 74 SER H H 7.338 0.020 1 429 74 74 SER C C 175.813 0.3 1 430 74 74 SER CA C 60.661 0.3 1 431 74 74 SER CB C 61.636 0.3 1 432 74 74 SER N N 113.305 0.3 1 433 75 75 LEU H H 7.649 0.020 1 434 75 75 LEU HD1 H 0.674 0.020 1 435 75 75 LEU HD2 H 0.690 0.020 1 436 75 75 LEU C C 179.822 0.3 1 437 75 75 LEU CA C 57.338 0.3 1 438 75 75 LEU CB C 40.753 0.3 1 439 75 75 LEU CG C 25.753 0.3 1 440 75 75 LEU CD1 C 25.307 0.3 1 441 75 75 LEU CD2 C 23.096 0.3 1 442 75 75 LEU N N 121.162 0.3 1 443 76 76 VAL H H 8.840 0.020 1 444 76 76 VAL HG1 H 0.965 0.020 1 445 76 76 VAL HG2 H 0.910 0.020 1 446 76 76 VAL C C 180.429 0.3 1 447 76 76 VAL CA C 65.452 0.3 1 448 76 76 VAL CB C 30.821 0.3 1 449 76 76 VAL CG1 C 20.864 0.3 1 450 76 76 VAL CG2 C 23.143 0.3 1 451 76 76 VAL N N 121.862 0.3 1 452 77 77 LYS H H 7.759 0.020 1 453 77 77 LYS C C 178.412 0.3 1 454 77 77 LYS CA C 58.806 0.3 1 455 77 77 LYS CB C 30.879 0.3 1 456 77 77 LYS N N 123.434 0.3 1 457 78 78 GLU H H 7.671 0.020 1 458 78 78 GLU C C 176.420 0.3 1 459 78 78 GLU CA C 54.747 0.3 1 460 78 78 GLU CB C 28.098 0.3 1 461 78 78 GLU N N 114.447 0.3 1 462 79 79 GLY H H 7.883 0.020 1 463 79 79 GLY C C 175.983 0.3 1 464 79 79 GLY CA C 45.398 0.3 1 465 79 79 GLY N N 106.463 0.3 1 466 80 80 MET H H 8.312 0.020 1 467 80 80 MET HE H 1.915 0.020 1 468 80 80 MET C C 173.918 0.3 1 469 80 80 MET CA C 55.599 0.3 1 470 80 80 MET CB C 33.353 0.3 1 471 80 80 MET CE C 18.914 0.3 1 472 80 80 MET N N 116.581 0.3 1 473 81 81 LEU H H 6.673 0.020 1 474 81 81 LEU HD1 H 0.583 0.020 1 475 81 81 LEU HD2 H 0.685 0.020 1 476 81 81 LEU C C 175.218 0.3 1 477 81 81 LEU CA C 51.876 0.3 1 478 81 81 LEU CB C 46.861 0.3 1 479 81 81 LEU CG C 26.775 0.3 1 480 81 81 LEU CD1 C 26.627 0.3 1 481 81 81 LEU CD2 C 25.441 0.3 1 482 81 81 LEU N N 114.830 0.3 1 483 82 82 GLU H H 8.976 0.020 1 484 82 82 GLU C C 174.805 0.3 1 485 82 82 GLU CA C 53.267 0.3 1 486 82 82 GLU CB C 31.659 0.3 1 487 82 82 GLU N N 118.308 0.3 1 488 83 83 THR H H 8.254 0.020 1 489 83 83 THR C C 174.805 0.3 1 490 83 83 THR CA C 60.024 0.3 1 491 83 83 THR CB C 69.527 0.3 1 492 83 83 THR N N 112.569 0.3 1 493 84 84 SER H H 8.457 0.020 1 494 84 84 SER C C 174.367 0.3 1 495 84 84 SER CA C 56.975 0.3 1 496 84 84 SER CB C 63.597 0.3 1 497 84 84 SER N N 117.289 0.3 1 498 85 85 LYS H H 8.398 0.020 1 499 85 85 LYS C C 176.663 0.3 1 500 85 85 LYS CA C 55.583 0.3 1 501 85 85 LYS CB C 32.007 0.3 1 502 85 85 LYS N N 123.589 0.3 1 503 86 86 ASP H H 8.276 0.020 1 504 86 86 ASP C C 176.384 0.3 1 505 86 86 ASP CA C 54.061 0.3 1 506 86 86 ASP CB C 40.959 0.3 1 507 86 86 ASP N N 121.760 0.3 1 508 87 87 SER H H 8.000 0.020 1 509 87 87 SER C C 174.987 0.3 1 510 87 87 SER CA C 58.767 0.3 1 511 87 87 SER CB C 62.839 0.3 1 512 87 87 SER N N 117.393 0.3 1 513 88 88 LYS H H 8.282 0.020 1 514 88 88 LYS C C 176.493 0.3 1 515 88 88 LYS CA C 56.583 0.3 1 516 88 88 LYS CB C 31.529 0.3 1 517 88 88 LYS N N 122.623 0.3 1 518 89 89 ASP H H 8.015 0.020 1 519 89 89 ASP C C 175.426 0.3 1 520 89 89 ASP CA C 53.086 0.3 1 521 89 89 ASP CB C 40.542 0.3 1 522 89 89 ASP N N 119.628 0.3 1 523 90 90 ALA H H 8.199 0.020 1 524 90 90 ALA HB H 1.372 0.020 1 525 90 90 ALA C C 177.586 0.3 1 526 90 90 ALA CA C 52.728 0.3 1 527 90 90 ALA CB C 18.912 0.3 1 528 90 90 ALA N N 125.466 0.3 1 529 91 91 ARG H H 8.221 0.020 1 530 91 91 ARG C C 176.736 0.3 1 531 91 91 ARG CA C 56.388 0.3 1 532 91 91 ARG CB C 29.325 0.3 1 533 91 91 ARG N N 116.173 0.3 1 534 92 92 VAL H H 7.659 0.020 1 535 92 92 VAL HG1 H 0.607 0.020 1 536 92 92 VAL HG2 H 0.740 0.020 1 537 92 92 VAL C C 173.736 0.3 1 538 92 92 VAL CA C 61.323 0.3 1 539 92 92 VAL CB C 31.552 0.3 1 540 92 92 VAL CG1 C 21.539 0.3 1 541 92 92 VAL CG2 C 20.575 0.3 1 542 92 92 VAL N N 120.075 0.3 1 543 93 93 ILE H H 7.594 0.020 1 544 93 93 ILE HD1 H 0.663 0.020 1 545 93 93 ILE C C 174.805 0.3 1 546 93 93 ILE CA C 59.176 0.3 1 547 93 93 ILE CB C 38.173 0.3 1 548 93 93 ILE CG1 C 26.146 0.3 1 549 93 93 ILE CD1 C 12.245 0.3 1 550 93 93 ILE N N 125.565 0.3 1 551 94 94 PHE H H 8.325 0.020 1 552 94 94 PHE C C 174.610 0.3 1 553 94 94 PHE CA C 55.840 0.3 1 554 94 94 PHE CB C 40.210 0.3 1 555 94 94 PHE N N 124.810 0.3 1 556 95 95 TYR H H 8.372 0.020 1 557 95 95 TYR C C 174.610 0.3 1 558 95 95 TYR CA C 57.470 0.3 1 559 95 95 TYR CB C 40.910 0.3 1 560 95 95 TYR N N 119.068 0.3 1 561 96 96 GLN H H 8.746 0.020 1 562 96 96 GLN C C 174.756 0.3 1 563 96 96 GLN CA C 52.583 0.3 1 564 96 96 GLN CB C 31.791 0.3 1 565 96 96 GLN N N 116.438 0.3 1 566 97 97 LEU H H 8.490 0.020 1 567 97 97 LEU HD1 H 0.746 0.020 1 568 97 97 LEU HD2 H 0.784 0.020 1 569 97 97 LEU C C 178.242 0.3 1 570 97 97 LEU CA C 55.136 0.3 1 571 97 97 LEU CB C 41.103 0.3 1 572 97 97 LEU CG C 26.693 0.3 1 573 97 97 LEU CD1 C 25.815 0.3 1 574 97 97 LEU CD2 C 24.685 0.3 1 575 97 97 LEU N N 120.856 0.3 1 576 98 98 THR H H 7.250 0.020 1 577 98 98 THR C C 175.801 0.3 1 578 98 98 THR CA C 59.261 0.3 1 579 98 98 THR CB C 70.136 0.3 1 580 98 98 THR N N 110.640 0.3 1 581 99 99 ASP H H 8.687 0.020 1 582 99 99 ASP C C 178.850 0.3 1 583 99 99 ASP CA C 56.898 0.3 1 584 99 99 ASP CB C 39.022 0.3 1 585 99 99 ASP N N 119.575 0.3 1 586 100 100 LEU H H 7.725 0.020 1 587 100 100 LEU HD1 H 0.883 0.020 1 588 100 100 LEU HD2 H 0.803 0.020 1 589 100 100 LEU C C 177.404 0.3 1 590 100 100 LEU CA C 56.607 0.3 1 591 100 100 LEU CB C 41.346 0.3 1 592 100 100 LEU CG C 25.826 0.3 1 593 100 100 LEU CD1 C 24.097 0.3 1 594 100 100 LEU CD2 C 24.797 0.3 1 595 100 100 LEU N N 119.270 0.3 1 596 101 101 ALA H H 7.086 0.020 1 597 101 101 ALA HB H 1.671 0.020 1 598 101 101 ALA C C 179.193 0.3 1 599 101 101 ALA CA C 52.243 0.3 1 600 101 101 ALA CB C 22.660 0.3 1 601 101 101 ALA N N 117.200 0.3 1 602 102 102 ARG H H 7.686 0.020 1 603 102 102 ARG C C 175.281 0.3 1 604 102 102 ARG CA C 61.655 0.3 1 605 102 102 ARG CB C 26.156 0.3 1 606 102 102 ARG N N 119.017 0.3 1 607 103 103 PRO C C 179.518 0.3 1 608 103 103 PRO CA C 64.979 0.3 1 609 103 103 PRO CB C 29.902 0.3 1 610 104 104 ILE H H 6.706 0.020 1 611 104 104 ILE HD1 H 0.828 0.020 1 612 104 104 ILE C C 178.157 0.3 1 613 104 104 ILE CA C 63.228 0.3 1 614 104 104 ILE CB C 37.257 0.3 1 615 104 104 ILE CG1 C 27.387 0.3 1 616 104 104 ILE CD1 C 13.390 0.3 1 617 104 104 ILE N N 118.768 0.3 1 618 105 105 ALA H H 8.289 0.020 1 619 105 105 ALA HB H 1.337 0.020 1 620 105 105 ALA C C 179.676 0.3 1 621 105 105 ALA CA C 54.832 0.3 1 622 105 105 ALA CB C 18.757 0.3 1 623 105 105 ALA N N 122.878 0.3 1 624 106 106 GLU H H 8.135 0.020 1 625 106 106 GLU C C 178.692 0.3 1 626 106 106 GLU CA C 58.888 0.3 1 627 106 106 GLU CB C 28.094 0.3 1 628 106 106 GLU N N 117.789 0.3 1 629 107 107 GLU H H 7.882 0.020 1 630 107 107 GLU C C 179.785 0.3 1 631 107 107 GLU CA C 58.699 0.3 1 632 107 107 GLU CB C 27.800 0.3 1 633 107 107 GLU N N 120.694 0.3 1 634 108 108 HIS H H 8.374 0.020 1 635 108 108 HIS C C 177.902 0.3 1 636 108 108 HIS CA C 59.431 0.3 1 637 108 108 HIS CB C 27.546 0.3 1 638 108 108 HIS N N 118.422 0.3 1 639 109 109 HIS H H 8.720 0.020 1 640 109 109 HIS C C 177.647 0.3 1 641 109 109 HIS CA C 59.703 0.3 1 642 109 109 HIS CB C 27.696 0.3 1 643 109 109 HIS N N 121.103 0.3 1 644 110 110 HIS H H 8.336 0.020 1 645 110 110 HIS C C 177.866 0.3 1 646 110 110 HIS CA C 57.847 0.3 1 647 110 110 HIS CB C 27.367 0.3 1 648 110 110 HIS N N 118.359 0.3 1 649 111 111 HIS H H 8.364 0.020 1 650 111 111 HIS C C 177.574 0.3 1 651 111 111 HIS CA C 58.426 0.3 1 652 111 111 HIS CB C 27.993 0.3 1 653 111 111 HIS N N 119.780 0.3 1 654 112 112 HIS H H 8.426 0.020 1 655 112 112 HIS C C 177.113 0.3 1 656 112 112 HIS CA C 58.683 0.3 1 657 112 112 HIS CB C 28.115 0.3 1 658 112 112 HIS N N 119.886 0.3 1 659 113 113 GLU H H 8.100 0.020 1 660 113 113 GLU C C 178.935 0.3 1 661 113 113 GLU CA C 58.853 0.3 1 662 113 113 GLU CB C 28.174 0.3 1 663 113 113 GLU N N 119.787 0.3 1 664 114 114 HIS H H 7.703 0.020 1 665 114 114 HIS C C 177.574 0.3 1 666 114 114 HIS CA C 58.557 0.3 1 667 114 114 HIS CB C 27.254 0.3 1 668 114 114 HIS N N 117.904 0.3 1 669 115 115 THR H H 8.121 0.020 1 670 115 115 THR C C 175.606 0.3 1 671 115 115 THR CA C 65.426 0.3 1 672 115 115 THR CB C 67.196 0.3 1 673 115 115 THR N N 117.793 0.3 1 674 116 116 LEU H H 7.601 0.020 1 675 116 116 LEU HD1 H 0.796 0.020 1 676 116 116 LEU HD2 H 0.777 0.020 1 677 116 116 LEU C C 179.081 0.3 1 678 116 116 LEU CA C 57.546 0.3 1 679 116 116 LEU CB C 39.946 0.3 1 680 116 116 LEU CG C 25.855 0.3 1 681 116 116 LEU CD1 C 25.053 0.3 1 682 116 116 LEU CD2 C 23.245 0.3 1 683 116 116 LEU N N 121.105 0.3 1 684 117 117 LEU H H 7.196 0.020 1 685 117 117 LEU HD1 H 0.810 0.020 1 686 117 117 LEU HD2 H 0.772 0.020 1 687 117 117 LEU C C 180.380 0.3 1 688 117 117 LEU CA C 57.212 0.3 1 689 117 117 LEU CB C 39.687 0.3 1 690 117 117 LEU CG C 25.771 0.3 1 691 117 117 LEU CD1 C 24.695 0.3 1 692 117 117 LEU CD2 C 23.232 0.3 1 693 117 117 LEU N N 118.299 0.3 1 694 118 118 THR H H 7.567 0.020 1 695 118 118 THR C C 176.833 0.3 1 696 118 118 THR CA C 65.608 0.3 1 697 118 118 THR CB C 67.192 0.3 1 698 118 118 THR N N 117.188 0.3 1 699 119 119 TYR H H 7.629 0.020 1 700 119 119 TYR C C 178.534 0.3 1 701 119 119 TYR CA C 57.085 0.3 1 702 119 119 TYR CB C 35.009 0.3 1 703 119 119 TYR N N 121.965 0.3 1 704 120 120 GLU H H 8.255 0.020 1 705 120 120 GLU C C 178.461 0.3 1 706 120 120 GLU CA C 58.905 0.3 1 707 120 120 GLU CB C 28.084 0.3 1 708 120 120 GLU N N 121.530 0.3 1 709 121 121 GLN H H 7.856 0.020 1 710 121 121 GLN C C 178.133 0.3 1 711 121 121 GLN CA C 58.102 0.3 1 712 121 121 GLN CB C 26.800 0.3 1 713 121 121 GLN N N 119.577 0.3 1 714 122 122 VAL H H 7.908 0.020 1 715 122 122 VAL HG1 H 0.960 0.020 1 716 122 122 VAL HG2 H 1.083 0.020 1 717 122 122 VAL C C 177.878 0.3 1 718 122 122 VAL CA C 65.582 0.3 1 719 122 122 VAL CB C 30.773 0.3 1 720 122 122 VAL CG1 C 21.637 0.3 1 721 122 122 VAL CG2 C 22.895 0.3 1 722 122 122 VAL N N 120.232 0.3 1 723 123 123 ALA H H 8.271 0.020 1 724 123 123 ALA HB H 1.466 0.020 1 725 123 123 ALA C C 178.643 0.3 1 726 123 123 ALA CA C 55.225 0.3 1 727 123 123 ALA CB C 18.746 0.3 1 728 123 123 ALA N N 120.146 0.3 1 729 124 124 THR H H 7.786 0.020 1 730 124 124 THR C C 175.266 0.3 1 731 124 124 THR CA C 63.439 0.3 1 732 124 124 THR CB C 68.673 0.3 1 733 124 124 THR N N 105.717 0.3 1 734 125 125 GLN H H 7.537 0.020 1 735 125 125 GLN C C 174.379 0.3 1 736 125 125 GLN CA C 55.756 0.3 1 737 125 125 GLN CB C 26.713 0.3 1 738 125 125 GLN N N 119.157 0.3 1 739 126 126 PHE H H 7.643 0.020 1 740 126 126 PHE C C 175.764 0.3 1 741 126 126 PHE CA C 56.607 0.3 1 742 126 126 PHE CB C 39.935 0.3 1 743 126 126 PHE N N 118.987 0.3 1 744 127 127 THR H H 9.450 0.020 1 745 127 127 THR C C 173.893 0.3 1 746 127 127 THR CA C 60.314 0.3 1 747 127 127 THR CB C 66.619 0.3 1 748 127 127 THR N N 117.190 0.3 1 749 128 128 PRO C C 179.391 0.3 1 750 128 128 PRO CA C 66.228 0.3 1 751 128 128 PRO CB C 30.497 0.3 1 752 129 129 ASN H H 8.501 0.020 1 753 129 129 ASN C C 178.735 0.3 1 754 129 129 ASN CA C 55.705 0.3 1 755 129 129 ASN CB C 36.869 0.3 1 756 129 129 ASN N N 115.353 0.3 1 757 130 130 GLU H H 7.760 0.020 1 758 130 130 GLU C C 179.117 0.3 1 759 130 130 GLU CA C 58.613 0.3 1 760 130 130 GLU CB C 29.249 0.3 1 761 130 130 GLU N N 122.002 0.3 1 762 131 131 GLN H H 9.024 0.020 1 763 131 131 GLN C C 177.769 0.3 1 764 131 131 GLN CA C 59.035 0.3 1 765 131 131 GLN CB C 26.406 0.3 1 766 131 131 GLN N N 117.954 0.3 1 767 132 132 LYS H H 7.337 0.020 1 768 132 132 LYS C C 179.566 0.3 1 769 132 132 LYS CA C 58.628 0.3 1 770 132 132 LYS CB C 30.999 0.3 1 771 132 132 LYS N N 117.771 0.3 1 772 133 133 VAL H H 7.166 0.020 1 773 133 133 VAL HG1 H 0.736 0.020 1 774 133 133 VAL HG2 H 1.172 0.020 1 775 133 133 VAL C C 177.343 0.3 1 776 133 133 VAL CA C 65.795 0.3 1 777 133 133 VAL CB C 30.631 0.3 1 778 133 133 VAL CG1 C 21.656 0.3 1 779 133 133 VAL CG2 C 22.884 0.3 1 780 133 133 VAL N N 121.180 0.3 1 781 134 134 ILE H H 7.587 0.020 1 782 134 134 ILE HD1 H -0.479 0.020 1 783 134 134 ILE C C 177.428 0.3 1 784 134 134 ILE CA C 64.344 0.3 1 785 134 134 ILE CB C 35.623 0.3 1 786 134 134 ILE CG1 C 27.258 0.3 1 787 134 134 ILE CD1 C 12.195 0.3 1 788 134 134 ILE N N 119.271 0.3 1 789 135 135 GLN H H 8.354 0.020 1 790 135 135 GLN C C 178.667 0.3 1 791 135 135 GLN CA C 59.381 0.3 1 792 135 135 GLN CB C 28.118 0.3 1 793 135 135 GLN N N 118.816 0.3 1 794 136 136 ARG H H 7.794 0.020 1 795 136 136 ARG C C 179.056 0.3 1 796 136 136 ARG CA C 59.077 0.3 1 797 136 136 ARG CB C 29.710 0.3 1 798 136 136 ARG N N 120.386 0.3 1 799 137 137 PHE H H 8.234 0.020 1 800 137 137 PHE C C 175.060 0.3 1 801 137 137 PHE CA C 60.354 0.3 1 802 137 137 PHE CB C 36.775 0.3 1 803 137 137 PHE N N 122.299 0.3 1 804 138 138 LEU H H 8.372 0.020 1 805 138 138 LEU HD1 H 0.369 0.020 1 806 138 138 LEU HD2 H -0.233 0.020 1 807 138 138 LEU C C 179.190 0.3 1 808 138 138 LEU CA C 57.164 0.3 1 809 138 138 LEU CB C 38.976 0.3 1 810 138 138 LEU CG C 24.552 0.3 1 811 138 138 LEU CD1 C 25.682 0.3 1 812 138 138 LEU CD2 C 19.857 0.3 1 813 138 138 LEU N N 119.013 0.3 1 814 139 139 THR H H 7.712 0.020 1 815 139 139 THR C C 176.481 0.3 1 816 139 139 THR CA C 65.299 0.3 1 817 139 139 THR CB C 67.859 0.3 1 818 139 139 THR N N 113.563 0.3 1 819 140 140 ALA H H 7.958 0.020 1 820 140 140 ALA HB H 1.546 0.020 1 821 140 140 ALA C C 179.736 0.3 1 822 140 140 ALA CA C 53.968 0.3 1 823 140 140 ALA CB C 18.381 0.3 1 824 140 140 ALA N N 124.756 0.3 1 825 141 141 LEU H H 8.096 0.020 1 826 141 141 LEU HD1 H 0.729 0.020 1 827 141 141 LEU HD2 H 0.713 0.020 1 828 141 141 LEU C C 178.777 0.3 1 829 141 141 LEU CA C 56.672 0.3 1 830 141 141 LEU CB C 40.768 0.3 1 831 141 141 LEU CG C 25.797 0.3 1 832 141 141 LEU CD1 C 24.056 0.3 1 833 141 141 LEU CD2 C 26.019 0.3 1 834 141 141 LEU N N 117.488 0.3 1 835 142 142 VAL H H 8.025 0.020 1 836 142 142 VAL HG1 H 0.990 0.020 1 837 142 142 VAL HG2 H 1.027 0.020 1 838 142 142 VAL C C 177.319 0.3 1 839 142 142 VAL CA C 64.163 0.3 1 840 142 142 VAL CB C 30.964 0.3 1 841 142 142 VAL CG1 C 20.859 0.3 1 842 142 142 VAL CG2 C 22.387 0.3 1 843 142 142 VAL N N 116.150 0.3 1 844 143 143 GLY H H 7.581 0.020 1 845 143 143 GLY C C 174.501 0.3 1 846 143 143 GLY CA C 45.247 0.3 1 847 143 143 GLY N N 107.284 0.3 1 848 144 144 GLU H H 7.671 0.020 1 849 144 144 GLU C C 177.003 0.3 1 850 144 144 GLU CA C 55.093 0.3 1 851 144 144 GLU CB C 28.969 0.3 1 852 144 144 GLU N N 117.442 0.3 1 853 145 145 ILE H H 7.554 0.020 1 854 145 145 ILE HD1 H 0.738 0.020 1 855 145 145 ILE C C 174.877 0.3 1 856 145 145 ILE CA C 60.978 0.3 1 857 145 145 ILE CB C 36.963 0.3 1 858 145 145 ILE CG1 C 25.546 0.3 1 859 145 145 ILE CD1 C 13.400 0.3 1 860 145 145 ILE N N 119.297 0.3 1 861 146 146 LYS H H 7.513 0.020 1 862 146 146 LYS C C 180.809 0.3 1 863 146 146 LYS CA C 56.897 0.3 1 864 146 146 LYS CB C 32.601 0.3 1 865 146 146 LYS N N 128.413 0.3 1 stop_ save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details ; Residues 5, 7, 16, 18, 19, 22, 48, 50, 51, 58, 64, 68, 70, 73, 75, 78, 95, 100, 105, 106, 110, 113, 114, 115, 121, 125, 130, 135, 138, 145 should be excluded or used with caution due to resonance overlap. ; loop_ _Software_label $SPARKY stop_ loop_ _Sample_label $DCN stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 800 _T1_coherence_type Sz _T1_value_units s _Mol_system_component_name AdcR_chain1 _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 3 GLN N 1.477 0.0649 2 4 LEU N 1.803 0.0396 3 5 ALA N 1.703 0.0508 4 6 LYS N 1.889 0.0668 5 7 ASP N 1.881 0.0304 6 8 ILE N 1.959 0.0223 7 9 ASN N 2.051 0.0488 8 10 ALA N 2.072 0.381 9 11 PHE N 2.01 0.0439 10 12 LEU N 1.904 0.0515 11 13 ASN N 2.004 0.0086 12 14 GLU N 1.919 0.0345 13 15 VAL N 1.964 0.04 14 16 ILE N 2.006 0.0751 15 17 LEU N 1.936 0.0686 16 18 GLN N 1.873 0.0376 17 19 ALA N 2.286 0.0493 18 20 GLU N 1.98 0.0714 19 22 GLN N 1.484 0.0612 20 23 HIS N 1.277 0.02 21 24 GLU N 1.265 0.046 22 25 ILE N 1.293 0.0563 23 26 LEU N 1.216 0.0206 24 27 ILE N 1.232 0.0309 25 28 GLY N 1.132 0.0324 26 29 HIS N 1.186 0.0475 27 30 CYS N 1.138 0.107 28 31 THR N 1.096 0.0675 29 32 SER N 1.013 0.02 30 33 GLU N 1.058 0.0215 31 34 VAL N 1.153 0.0205 32 35 ALA N 1.209 0.0207 33 36 LEU N 1.679 0.0685 34 41 GLU N 2.169 0.0512 35 42 HIS N 2.061 0.0283 36 43 ILE N 2.047 0.0256 37 44 LEU N 2.06 0.0377 38 45 MET N 2.252 0.616 39 46 LEU N 1.976 0.0277 40 47 LEU N 2.057 0.0143 41 48 SER N 2.009 0.0239 42 49 GLU N 1.782 0.0178 43 50 GLU N 2.157 0.0176 44 51 SER N 2.011 0.0221 45 52 LEU N 2.057 0.0326 46 53 THR N 2.111 0.0131 47 54 ASN N 2.033 0.0285 48 55 SER N 1.938 0.0848 49 56 GLU N 2.066 0.0293 50 57 LEU N 2.078 0.0848 51 58 ALA N 2.096 0.0611 52 59 ARG N 2 0.0168 53 60 ARG N 1.982 0.0114 54 61 LEU N 2.066 0.0121 55 62 ASN N 1.99 0.0238 56 63 VAL N 1.899 0.0467 57 64 SER N 2.053 0.0116 58 65 GLN N 1.803 0.0542 59 66 ALA N 1.934 0.166 60 67 ALA N 2.059 0.105 61 68 VAL N 1.954 0.0463 62 69 THR N 1.925 0.0248 63 70 LYS N 1.892 0.015 64 71 ALA N 1.747 0.145 65 72 ILE N 1.865 0.0401 66 73 LYS N 1.824 0.0259 67 74 SER N 1.815 0.0342 68 75 LEU N 1.817 0.0171 69 76 VAL N 1.824 0.0284 70 77 LYS N 1.846 0.0081 71 78 GLU N 1.977 0.0362 72 79 GLY N 1.788 0.0223 73 80 MET N 2.912 1.47 74 81 LEU N 1.982 0.0611 75 82 GLU N 1.974 0.0169 76 83 THR N 2.028 0.0271 77 84 SER N 1.694 0.0135 78 85 LYS N 1.362 0.018 79 86 ASP N 1.262 0.0036 80 87 SER N 1.158 0.0164 81 88 LYS N 1.098 0.0128 82 89 ASP N 1.224 0.0074 83 90 ALA N 1.253 0.0251 84 91 ARG N 1.18 0.0123 85 92 VAL N 1.321 0.0064 86 93 ILE N 1.545 0.0036 87 94 PHE N 1.86 0.0286 88 95 TYR N 1.977 0.0152 89 96 GLN N 1.849 0.0109 90 97 LEU N 1.899 0.0232 91 98 THR N 2.113 0.045 92 99 ASP N 1.976 0.0239 93 100 LEU N 1.988 0.022 94 101 ALA N 2.322 0.216 95 102 ARG N 2.066 0.0296 96 104 ILE N 2.023 0.0556 97 105 ALA N 1.827 0.0363 98 106 GLU N 2.039 0.0732 99 107 GLU N 2.018 0.0641 100 108 HIS N 2.069 0.313 101 109 HIS N 1.731 0.0402 102 110 HIS N 1.844 0.0549 103 111 HIS N 2.05 0.103 104 112 HIS N 1.822 0.079 105 113 GLU N 1.99 0.0482 106 114 HIS N 1.926 0.0701 107 115 THR N 2.02 0.0623 108 116 LEU N 2.092 0.0499 109 117 LEU N 2.015 0.0822 110 118 THR N 2.183 0.0968 111 119 TYR N 2.387 0.0882 112 120 GLU N 1.749 0.0855 113 121 GLN N 2.108 0.0366 114 122 VAL N 2.027 0.0412 115 123 ALA N 1.703 0.0879 116 124 THR N 2.162 0.0479 117 125 GLN N 1.791 0.0226 118 126 PHE N 2.137 0.0168 119 127 THR N 2.359 0.121 120 129 ASN N 2.082 0.158 121 130 GLU N 2.24 0.129 122 131 GLN N 2.135 0.0566 123 132 LYS N 2.102 0.0284 124 133 VAL N 2.002 0.0439 125 134 ILE N 1.97 0.0253 126 135 GLN N 2.05 0.0165 127 136 ARG N 1.935 0.0146 128 137 PHE N 1.975 0.0377 129 138 LEU N 1.96 0.0266 130 139 THR N 2.172 0.103 131 140 ALA N 2.14 0.164 132 141 LEU N 2.019 0.0247 133 142 VAL N 1.901 0.0759 134 143 GLY N 1.479 0.0192 135 144 GLU N 1.433 0.0173 136 145 ILE N 1.541 0.0172 137 146 LYS N 1.01 0.0114 stop_ save_ save_heteronuclear_T2_list_600 _Saveframe_category T2_relaxation _Details ; N15_CPMG_Rex_NH_trosy_antitrosy_lek_600_v4 Residues 5, 7, 16, 18, 19, 22, 48, 50, 51, 58, 64, 68, 70, 73, 75, 78, 95, 100, 105, 106, 110, 113, 114, 115, 121, 125, 130, 135, 138, 145 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 11.5452 0.3394 0.7661 0.8397 2 4 LEU N 10.8593 0.3215 3.2740 0.7954 3 5 ALA N 9.1897 0.4291 5.5636 1.0617 4 6 LYS N 10.5662 0.4148 4.2382 1.0265 5 7 ASP N 8.6209 0.2020 3.5790 0.4999 6 8 ILE N 8.1284 0.2753 0.0000 0.6812 7 9 ASN N 8.3462 0.4938 5.2718 1.2217 8 10 ALA N 7.4937 0.3962 4.4372 0.9804 9 11 PHE N 8.8478 0.1853 0.0000 0.4584 10 12 LEU N 8.4421 0.2437 0.5116 0.6031 11 13 ASN N 8.8256 0.3468 1.1541 0.8580 12 14 GLU N 8.3921 0.2370 0.1579 0.5864 13 15 VAL N 8.8954 0.4290 0.7844 1.0615 14 16 ILE N 8.4469 0.1972 1.2371 0.4879 15 17 LEU N 9.2241 0.6215 0.0000 1.5377 16 18 GLN N 8.4422 0.5073 1.4125 1.2553 17 19 ALA N 9.7319 0.2121 0.0000 0.5248 18 20 GLU N 12.0774 0.1862 1.2423 0.4608 19 22 GLN N 9.8534 0.2573 1.6001 0.6366 20 23 HIS N 10.2156 0.1618 0.9563 0.4003 21 24 GLU N 11.6817 0.4615 0.9136 1.1419 22 25 ILE N 8.5555 0.2626 0.6103 0.6497 23 26 LEU N 9.1813 0.2179 3.0363 0.5392 24 27 ILE N 9.6174 0.2692 2.7921 0.6661 25 28 GLY N 7.9926 0.1364 1.0900 0.3375 26 29 HIS N 13.9694 0.5284 0.0000 1.3076 27 30 CYS N 17.9177 0.6111 0.0000 1.5121 28 31 THR N 11.6012 0.2428 0.0000 0.6008 29 32 SER N 6.4452 0.0670 0.3197 0.1657 30 33 GLU N 4.8693 0.0687 0.8468 0.1701 31 34 VAL N 7.4745 0.1931 3.2064 0.4778 32 35 ALA N 8.2559 0.1565 1.2851 0.3873 33 36 LEU N 11.9702 0.2521 5.4145 0.6239 34 41 GLU N 7.9722 0.4286 2.5244 1.0606 35 42 HIS N 8.5503 0.2755 0.0000 0.6817 36 43 ILE N 8.3764 0.1789 0.5804 0.4428 37 44 LEU N 7.4694 0.1612 0.0000 0.3989 38 45 MET N 9.1571 0.1589 0.0000 0.3931 39 46 LEU N 8.5538 0.2166 0.0000 0.5359 40 47 LEU N 9.1420 0.1722 0.0000 0.4261 41 48 SER N 8.8701 0.3134 0.0000 0.7754 42 49 GLU N 7.9081 0.2077 0.0000 0.5140 43 50 GLU N 8.7729 0.3316 0.0000 0.8206 44 51 SER N 5.3944 0.0859 0.7652 0.2126 45 52 LEU N 5.9821 0.0837 0.0000 0.2070 46 53 THR N 6.7548 0.1457 0.0059 0.3606 47 54 ASN N 7.6333 0.2328 0.0000 0.5761 48 55 SER N 10.1194 0.2061 0.0000 0.5099 49 56 GLU N 8.5510 0.2143 0.0000 0.5303 50 57 LEU N 8.3178 0.2683 0.0000 0.6638 51 58 ALA N 7.7655 0.1288 0.5784 0.3186 52 59 ARG N 8.6037 0.2524 0.0000 0.6246 53 60 ARG N 8.4175 0.3210 0.0000 0.7942 54 61 LEU N 8.6100 0.2157 0.0000 0.5336 55 62 ASN N 6.9882 0.1119 1.2446 0.2768 56 63 VAL N 7.3257 0.3388 3.0018 0.8383 57 64 SER N 7.7182 0.1441 0.2755 0.3566 58 65 GLN N 7.9314 0.1325 0.0000 0.3279 59 66 ALA N 13.6828 0.3446 0.0000 0.8527 60 67 ALA N 8.3484 0.1908 0.8435 0.4720 61 68 VAL N 9.8955 0.2350 1.7976 0.5815 62 69 THR N 8.9149 0.3068 1.1246 0.7591 63 70 LYS N 8.2544 0.0998 0.0000 0.2470 64 71 ALA N 7.8603 0.1993 0.1263 0.4930 65 72 ILE N 8.4354 0.2430 0.0000 0.6013 66 73 LYS N 8.0907 0.1679 1.1144 0.4155 67 74 SER N 8.0143 0.1825 2.2468 0.4516 68 75 LEU N 7.4541 0.1777 1.4188 0.4397 69 76 VAL N 8.1970 0.2238 0.0000 0.5538 70 77 LYS N 7.6306 0.1821 0.0000 0.4507 71 78 GLU N 8.2698 0.1717 0.6016 0.4249 72 79 GLY N 7.7021 0.2974 0.0000 0.7358 73 80 MET N 8.4140 0.3891 0.0000 0.9629 74 81 LEU N 7.2625 0.2408 0.1682 0.5959 75 82 GLU N 7.0459 0.1203 0.2686 0.2977 76 83 THR N 6.3702 0.1209 0.0000 0.2991 77 84 SER N 6.0021 0.0945 0.9581 0.2339 78 85 LYS N 5.8991 0.1163 0.0000 0.2878 79 86 ASP N 5.1067 0.0654 0.2484 0.1617 80 87 SER N 5.7876 0.1470 0.0000 0.3637 81 88 LYS N 6.6141 0.1114 0.0000 0.2755 82 89 ASP N 4.7399 0.0806 0.3785 0.1994 83 90 ALA N 5.4525 0.1718 0.0000 0.4250 84 91 ARG N 6.3236 0.0586 0.4895 0.1449 85 92 VAL N 5.2278 0.2033 0.0000 0.5030 86 93 ILE N 4.9039 0.0640 0.2963 0.1583 87 94 PHE N 6.1293 0.1551 0.0000 0.3837 88 95 TYR N 7.3859 0.0930 0.0000 0.2302 89 96 GLN N 7.4084 0.1189 0.0000 0.2943 90 97 LEU N 6.2483 0.2168 0.0000 0.5365 91 98 THR N 6.1674 0.1132 1.8025 0.2800 92 99 ASP N 7.3670 0.1731 0.0000 0.4283 93 100 LEU N 7.4818 0.0961 0.0000 0.2377 94 101 ALA N 9.6394 0.2309 0.0000 0.5712 95 102 ARG N 7.4536 0.1395 0.4274 0.3452 96 104 ILE N 7.3479 0.1648 0.6976 0.4079 97 105 ALA N 9.2571 0.3377 0.6363 0.8357 98 106 GLU N 9.6558 0.1979 0.0000 0.4896 99 107 GLU N 7.9509 0.1455 0.0000 0.3601 100 108 HIS N 8.7839 0.2395 2.0569 0.5927 101 109 HIS N 10.1926 0.5944 2.5345 1.4707 102 110 HIS N 9.9205 0.2667 0.9313 0.6600 103 111 HIS N 10.2701 0.1622 0.1166 0.4013 104 112 HIS N 12.0261 0.3793 0.0000 0.9385 105 113 GLU N 9.4468 0.2060 1.6649 0.5097 106 114 HIS N 7.4034 0.2124 2.9781 0.5255 107 115 THR N 8.6406 0.1257 1.9807 0.3109 108 116 LEU N 10.0580 0.3946 4.2440 0.9765 109 117 LEU N 10.3644 0.3990 5.5773 0.9872 110 118 THR N 15.5924 0.7790 5.2404 1.9275 111 119 TYR N 8.9953 0.4753 0.0000 1.1761 112 120 GLU N 8.3086 0.2520 4.3883 0.6236 113 121 GLN N 9.1963 0.1846 2.5980 0.4568 114 122 VAL N 8.8677 0.4287 4.9338 1.0607 115 123 ALA N 8.7878 0.3682 2.1317 0.9111 116 124 THR N 8.8068 0.3228 0.0000 0.7988 117 125 GLN N 8.2245 0.2208 0.6579 0.5463 118 126 PHE N 7.9589 0.1897 0.0000 0.4695 119 129 ASN N 12.2970 0.2407 0.0000 0.5955 120 130 GLU N 8.8419 0.2411 2.1108 0.5964 121 131 GLN N 8.2493 0.2179 0.8307 0.5392 122 132 LYS N 7.8490 0.3201 0.0658 0.7921 123 133 VAL N 8.5142 0.3014 0.1562 0.7457 124 134 ILE N 8.0367 0.1042 0.3894 0.2579 125 135 GLN N 7.4273 0.2809 2.3301 0.6951 126 136 ARG N 7.5945 0.1610 1.1711 0.3983 127 137 PHE N 7.9306 0.2391 0.5477 0.5917 128 138 LEU N 8.1158 0.2745 0.0000 0.6793 129 139 THR N 9.5427 0.3204 0.1828 0.7929 130 140 ALA N 7.6353 0.1477 0.3115 0.3653 131 141 LEU N 8.2108 0.3489 0.1883 0.8632 132 142 VAL N 14.5306 0.7886 8.5276 1.9513 133 143 GLY N 8.8679 0.1679 1.5959 0.4155 134 144 GLU N 7.8202 0.4183 2.8584 1.0350 135 145 ILE N 7.5369 0.1703 4.9027 0.4214 136 146 LYS N 5.9048 0.2917 6.8090 0.7217 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). CD2 of residues 4, 46, 52, 97, 100, 116, and 117 and CB of residues 10 and 140 should be excluded or used with caution due to resonance overlap. ; 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 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_T2_list_800 _Saveframe_category T2_relaxation _Details ; N15_CPMG_Rex_NH_trosy_antitrosy_lek_600_v4 was used for obtaining Rex. The R2 values were measured directly, rather than fit along with Rex. Residues 5, 7, 16, 18, 19, 22, 48, 50, 51, 58, 64, 68, 70, 73, 75, 78, 95, 100, 105, 106, 110, 113, 114, 115, 121, 125, 130, 135, 138, 145 should be excluded or used with caution due to resonance overlap. ; loop_ _Software_label $SPARKY $Origin stop_ loop_ _Sample_label $DCN $DCN stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 800 _T2_coherence_type S(+,-) _T2_value_units s _Mol_system_component_name AdcR_chain1 _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 3 GLN N 0.05067 0.00119 3.161 0.903 2 4 LEU N 0.02938 0.000904 6.035 1.311 3 5 ALA N 0.03423 0.0013 8.007 1.614 4 6 LYS N 0.03461 0.0013 4.748 1.120 5 7 ASP N 0.0414 0.000197 4.830 0.808 6 8 ILE N 0.03859 0.000543 0.000 0.809 7 9 ASN N 0.03278 0.000856 6.435 0.910 8 10 ALA N 0.02539 0.00339 6.337 0.790 9 11 PHE N 0.03564 0.000549 0.000 0.859 10 12 LEU N 0.03649 0.000243 0.000 0.678 11 13 ASN N 0.04023 0.00065 4.042 0.504 12 14 GLU N 0.0373 0.000351 0.000 0.716 13 15 VAL N 0.03574 0.00111 3.366 0.765 14 16 ILE N 0.03599 0.000398 4.427 0.677 15 17 LEU N 0.03332 0.001 2.942 0.497 16 18 GLN N 0.03615 0.00128 0.000 0.777 17 19 ALA N 0.0416 0.000386 0.000 0.269 18 20 GLU N 0.02972 0.000759 6.086 1.080 19 22 GLN N 0.03571 0.000817 6.186 1.292 20 23 HIS N 0.0429 0.00137 4.639 0.822 21 24 GLU N 0.04103 0.00295 4.657 1.325 22 25 ILE N 0.04555 0.000951 4.122 0.794 23 26 LEU N 0.03399 0.00158 6.974 1.048 24 27 ILE N 0.03641 0.00106 6.720 0.831 25 28 GLY N 0.04894 0.000589 2.455 0.679 26 29 HIS N 0.06885 0.00193 0.000 0.860 27 30 CYS N 0.06422 0.00238 3.924 1.926 28 31 THR N 0.07512 0.00121 0.839 0.855 29 32 SER N 0.08493 0.000679 1.782 0.199 30 33 GLU N 0.08002 0.00103 0.263 0.206 31 34 VAL N 0.04398 0.000843 6.879 0.738 32 35 ALA N 0.0415 0.00382 5.491 0.450 33 36 LEU N 0.02527 0.00116 11.542 2.132 34 41 GLU N 0.03553 0.00184 2.981 1.444 35 42 HIS N 0.03699 0.00156 0.861 0.522 36 43 ILE N 0.03792 0.000586 1.356 0.552 37 44 LEU N 0.03438 0.000364 0.341 0.523 38 45 MET N 0.05102 0.00673 1.697 0.464 39 46 LEU N 0.0389 0.000866 0.021 0.475 40 47 LEU N 0.03636 0.000359 0.627 0.414 41 48 SER N 0.03955 0.00103 0.075 0.347 42 49 GLU N 0.04275 0.000158 0.000 0.447 43 50 GLU N 0.04028 0.000499 0.086 0.234 44 51 SER N 0.05164 0.000426 1.635 0.231 45 52 LEU N 0.04746 0.000932 0.196 0.277 46 53 THR N 0.03977 0.000231 1.245 0.289 47 54 ASN N 0.04107 0.000107 0.000 0.402 48 55 SER N 0.03903 0.000677 0.187 0.435 49 56 GLU N 0.03667 0.00112 0.642 0.486 50 57 LEU N 0.03662 0.000687 0.893 0.381 51 58 ALA N 0.03499 0.000264 0.349 0.327 52 59 ARG N 0.03757 0.000215 0.000 0.508 53 60 ARG N 0.03652 0.000697 0.000 0.545 54 61 LEU N 0.04079 0.0004 0.000 0.567 55 62 ASN N 0.03633 0.000739 1.970 0.509 56 63 VAL N 0.03482 0.000965 1.951 0.573 57 64 SER N 0.03968 0.000388 1.158 0.340 58 65 GLN N 0.04432 0.000119 1.165 0.388 59 66 ALA N 0.03287 0.00319 0.312 0.613 60 67 ALA N 0.04378 0.00102 0.000 0.376 61 68 VAL N 0.03554 0.000305 3.843 0.960 62 69 THR N 0.03897 0.000645 1.342 0.481 63 70 LYS N 0.03881 0.000618 0.759 0.397 64 71 ALA N 0.04278 0.00306 0.000 0.975 65 72 ILE N 0.03951 0.000337 0.000 0.493 66 73 LYS N 0.04089 0.000521 1.740 0.268 67 74 SER N 0.03731 0.000835 4.405 0.728 68 75 LEU N 0.04091 0.000277 2.844 0.454 69 76 VAL N 0.04239 0.000639 0.003 0.536 70 77 LYS N 0.0391 0.000979 0.000 0.448 71 78 GLU N 0.04467 0.00156 1.404 0.466 72 79 GLY N 0.04453 0.000911 1.411 0.428 73 80 MET N 0.04139 0.00356 0.000 0.777 74 81 LEU N 0.04292 0.00172 1.306 0.512 75 82 GLU N 0.03876 0.000471 0.558 0.333 76 83 THR N 0.04381 0.000232 0.994 0.218 77 84 SER N 0.04832 0.000213 0.000 0.155 78 85 LYS N 0.06228 0.00295 1.411 0.242 79 86 ASP N 0.07118 0.000463 0.907 0.186 80 87 SER N 0.08368 0.000345 0.049 0.103 81 88 LYS N 0.08136 0.001 0.313 0.196 82 89 ASP N 0.08411 0.000845 0.000 0.216 83 90 ALA N 0.07844 0.000841 1.051 0.183 84 91 ARG N 0.06763 0.000651 0.000 0.401 85 92 VAL N 0.06183 0.000169 0.000 0.226 86 93 ILE N 0.05665 0.000202 1.136 0.234 87 94 PHE N 0.04361 0.000925 0.605 0.177 88 95 TYR N 0.04121 8.67e-05 0.266 0.236 89 96 GLN N 0.04454 0.000409 0.000 0.372 90 97 LEU N 0.04014 0.000433 1.318 0.248 91 98 THR N 0.03793 0.000435 0.134 0.310 92 99 ASP N 0.03892 0.000252 0.000 0.254 93 100 LEU N 0.04085 0.000348 0.179 0.228 94 101 ALA N 0.04026 0.00124 0.268 0.417 95 102 ARG N 0.03817 0.000374 0.000 0.353 96 104 ILE N 0.03463 0.000517 0.361 0.987 97 105 ALA N 0.04561 0.00238 1.709 0.476 98 106 GLU N 0.03641 0.000667 1.373 0.233 99 107 GLU N 0.03627 0.000506 0.806 0.502 100 108 HIS N 0.03726 0.00038 4.104 0.473 101 109 HIS N 0.03187 0.00338 8.911 1.067 102 110 HIS N 0.03822 0.000439 0.332 0.360 103 111 HIS N 0.03895 0.000382 0.490 0.422 104 112 HIS N 0.03462 0.000334 0.522 0.906 105 113 GLU N 0.03721 0.000764 0.831 0.297 106 114 HIS N 0.03674 0.000638 2.570 0.595 107 115 THR N 0.03623 0.000481 3.403 0.345 108 116 LEU N 0.03272 0.000892 8.589 0.578 109 117 LEU N 0.03098 0.00156 6.852 1.781 110 118 THR N 0.02501 0.000714 11.351 2.443 111 119 TYR N 0.03461 0.0014 2.287 1.186 112 120 GLU N 0.03117 0.0024 8.934 1.052 113 121 GLN N 0.03383 0.000533 5.610 0.635 114 122 VAL N 0.02842 0.00174 8.510 1.470 115 123 ALA N 0.02717 0.0022 5.512 0.579 116 124 THR N 0.04236 0.002 0.007 0.937 117 125 GLN N 0.03791 0.000237 0.000 0.383 118 126 PHE N 0.03967 0.000373 0.237 0.298 119 127 THR N 0.04099 0.00176 3.293 0.312 120 129 ASN N 0.04539 0.000556 0.215 0.796 121 130 GLU N 0.04872 0.000233 1.418 0.400 122 131 GLN N 0.03949 0.00031 0.428 0.478 123 132 LYS N 0.04012 0.000252 0.000 0.569 124 133 VAL N 0.04033 0.00039 0.000 0.495 125 134 ILE N 0.03985 0.000418 0.147 0.455 126 135 GLN N 0.03618 0.000318 0.000 0.363 127 136 ARG N 0.03893 0.00094 3.093 0.558 128 137 PHE N 0.04068 0.000812 0.661 0.525 129 138 LEU N 0.04403 0.000266 0.875 0.228 130 139 THR N 0.03837 0.00112 0.339 0.524 131 140 ALA N 0.03772 0.00256 0.515 0.430 132 141 LEU N 0.0404 0.00103 0.268 0.677 133 142 VAL N 0.02709 0.00207 8.960 3.580 134 143 GLY N 0.03628 0.000633 2.633 0.523 135 144 GLU N 0.04435 0.000722 6.196 0.483 136 145 ILE N 0.03669 0.00144 8.342 0.867 137 146 LYS N 0.0465 0.000495 11.080 0.918 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). CD2 of residues 4, 46, 52, 97, 100, 116, and 117 and CB of residues 10 and 140 should be excluded or used with caution due to resonance overlap. ; 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-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 0.000 0.167 0.692 0.436 2 4 LEU CD1 11.891 0.149 3.762 0.389 3 5 ALA CB 13.268 0.181 1.063 0.471 4 8 ILE CD1 15.930 0.185 0.518 0.483 5 10 ALA CB 9.365 0.090 0.000 0.236 6 12 LEU CD1 14.336 0.201 3.998 0.524 7 12 LEU CD2 4.077 0.074 0.620 0.194 8 15 VAL CG1 14.778 0.095 0.310 0.249 9 15 VAL CG2 15.729 0.106 2.366 0.278 10 16 ILE CD1 12.717 0.456 5.975 1.190 11 17 LEU CD1 16.571 0.062 0.620 0.161 12 17 LEU CD2 15.095 0.112 1.675 0.292 13 19 ALA CB 14.991 0.140 0.000 0.366 14 25 ILE CD1 6.368 0.198 0.451 0.518 15 26 LEU CD1 6.663 0.066 0.988 0.171 16 26 LEU CD2 5.647 0.063 0.000 0.163 17 27 ILE CD1 7.670 0.228 0.000 0.596 18 34 VAL CG1 7.558 0.149 4.165 0.388 19 34 VAL CG2 6.209 0.137 3.036 0.356 20 35 ALA CB 13.556 0.082 0.000 0.214 21 36 LEU CD1 29.227 0.252 2.622 0.657 22 43 ILE CD1 16.371 0.195 0.000 0.508 23 44 LEU CD1 33.080 0.227 2.606 0.591 24 44 LEU CD2 17.909 0.121 1.459 0.316 25 45 MET CE 14.017 0.106 0.946 0.277 26 46 LEU CD1 13.897 0.240 0.000 0.626 27 46 LEU CD2 6.398 0.092 0.000 0.240 28 47 LEU CD1 16.943 0.188 1.765 0.491 29 47 LEU CD2 11.312 0.084 0.000 0.220 30 52 LEU CD1 12.923 0.240 0.000 0.625 31 52 LEU CD2 6.824 0.102 0.000 0.267 32 57 LEU CD1 16.992 0.120 2.946 0.313 33 57 LEU CD2 12.382 0.086 0.203 0.224 34 58 ALA CB 7.255 0.246 0.000 0.643 35 61 LEU CD1 12.376 0.030 0.262 0.079 36 61 LEU CD2 12.202 0.126 1.011 0.328 37 63 VAL CG1 11.228 0.087 0.000 0.226 38 63 VAL CG2 13.863 0.151 3.063 0.394 39 66 ALA CB 4.369 0.167 0.000 0.436 40 67 ALA CB 10.602 0.250 0.000 0.653 41 68 VAL CG1 13.895 0.239 0.000 0.623 42 68 VAL CG2 13.536 0.077 0.339 0.202 43 71 ALA CB 11.562 0.037 0.955 0.097 44 72 ILE CD1 11.267 0.172 0.726 0.449 45 75 LEU CD1 15.866 0.131 3.007 0.341 46 75 LEU CD2 20.984 0.188 0.938 0.490 47 76 VAL CG1 4.379 0.077 0.250 0.201 48 76 VAL CG2 7.429 0.069 0.401 0.180 49 80 MET CE 7.381 0.060 0.673 0.156 50 81 LEU CD1 15.719 0.139 0.009 0.363 51 81 LEU CD2 12.917 0.181 0.000 0.471 52 90 ALA CB 1.987 0.123 0.000 0.320 53 92 VAL CG1 3.437 0.140 0.000 0.366 54 92 VAL CG2 1.488 0.079 1.097 0.207 55 93 ILE CD1 2.102 0.174 0.000 0.455 56 97 LEU CD1 15.574 0.109 0.000 0.283 57 97 LEU CD2 3.483 0.169 4.255 0.442 58 100 LEU CD1 3.156 0.182 0.000 0.475 59 100 LEU CD2 8.977 0.590 0.000 1.540 60 101 ALA CB 17.562 0.086 1.151 0.224 61 104 ILE CD1 9.551 0.124 1.532 0.322 62 105 ALA CB 13.367 0.092 0.957 0.241 63 116 LEU CD1 4.774 0.046 0.349 0.121 64 116 LEU CD2 8.301 0.083 2.780 0.216 65 117 LEU CD1 6.364 0.114 0.483 0.297 66 117 LEU CD2 10.193 0.061 1.437 0.159 67 122 VAL CG1 12.916 0.075 0.000 0.196 68 122 VAL CG2 15.325 0.149 0.000 0.389 69 123 ALA CB 18.926 0.140 0.000 0.364 70 133 VAL CG1 10.489 0.074 0.314 0.194 71 133 VAL CG2 5.833 0.163 0.000 0.425 72 134 ILE CD1 10.899 0.160 0.000 0.416 73 138 LEU CD1 18.061 0.129 0.000 0.338 74 138 LEU CD2 23.561 0.198 0.177 0.517 75 140 ALA CB 9.365 0.090 0.000 0.236 76 141 LEU CD1 22.724 0.192 2.633 0.501 77 141 LEU CD2 21.631 0.230 3.934 0.599 78 142 VAL CG1 10.031 0.096 0.640 0.252 79 142 VAL CG2 15.471 0.556 10.863 1.451 80 145 ILE CD1 6.529 0.063 2.159 0.160 stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details ; Residues 5, 7, 16, 18, 19, 22, 48, 50, 51, 58, 64, 68, 70, 73, 75, 78, 95, 100, 105, 106, 110, 113, 114, 115, 121, 125, 130, 135, 138, 145 should be excluded or used with caution due to resonance overlap. ; loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D heteronuclear NOE' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 800 _Mol_system_component_name AdcR_chain1 _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'relative intensities' _NOE_reference_value 1 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 3 GLN 0.485 0.012 4 LEU 0.654 0.018 5 ALA 0.700 0.039 6 LYS 0.639 0.024 7 ASP 0.736 0.015 8 ILE 0.842 0.016 9 ASN 0.847 0.026 10 ALA 0.913 0.021 11 PHE 0.795 0.017 12 LEU 0.706 0.017 13 ASN 0.843 0.017 14 GLU 0.906 0.016 15 VAL 0.980 0.021 16 ILE 0.951 0.016 17 LEU 0.815 0.024 18 GLN 0.572 0.020 19 ALA 1.034 0.014 20 GLU 0.775 0.025 22 GLN 0.867 0.021 23 HIS 0.554 0.013 24 GLU 0.524 0.021 25 ILE 0.551 0.016 26 LEU 0.530 0.014 27 ILE 0.488 0.015 28 GLY 0.438 0.009 29 HIS 0.411 0.014 30 CYS 0.355 0.017 31 THR 0.315 0.009 32 SER 0.357 0.007 33 GLU 0.438 0.006 34 VAL 0.486 0.014 35 ALA 0.514 0.008 36 LEU 0.557 0.020 41 GLU 0.703 0.030 42 HIS 0.741 0.017 43 ILE 0.907 0.018 44 LEU 1.037 0.017 45 MET 0.881 0.015 46 LEU 0.866 0.014 47 LEU 0.824 0.014 48 SER 0.728 0.011 49 GLU 0.540 0.011 50 GLU 0.790 0.011 51 SER 0.447 0.007 52 LEU 0.803 0.013 53 THR 0.762 0.010 54 ASN 0.777 0.012 55 SER 0.648 0.011 56 GLU 0.797 0.013 57 LEU 0.829 0.011 58 ALA 0.862 0.011 59 ARG 0.883 0.013 60 ARG 0.745 0.012 61 LEU 0.859 0.016 62 ASN 0.909 0.014 63 VAL 0.356 0.013 64 SER 0.605 0.010 65 GLN 0.650 0.008 66 ALA 0.594 0.010 67 ALA 0.743 0.011 68 VAL 0.790 0.014 69 THR 0.679 0.015 70 LYS 0.917 0.008 71 ALA 0.785 0.021 72 ILE 0.788 0.012 73 LYS 0.667 0.016 74 SER 0.621 0.015 75 LEU 0.667 0.012 76 VAL 0.830 0.015 77 LYS 0.926 0.016 78 GLU 0.880 0.011 79 GLY 0.938 0.013 80 MET 0.748 0.015 81 LEU 1.017 0.018 82 GLU 0.842 0.011 83 THR 0.727 0.009 84 SER 0.674 0.007 85 LYS 0.394 0.005 86 ASP 0.393 0.005 87 SER 0.385 0.005 88 LYS 0.291 0.005 89 ASP 0.326 0.004 90 ALA 0.391 0.006 91 ARG 0.406 0.006 92 VAL 0.461 0.006 93 ILE 0.428 0.009 94 PHE 0.659 0.008 95 TYR 0.785 0.007 96 GLN 0.844 0.012 97 LEU 0.970 0.010 98 THR 0.735 0.012 99 ASP 0.815 0.009 100 LEU 0.860 0.012 101 ALA 0.638 0.011 102 ARG 0.876 0.011 104 ILE 0.988 0.028 105 ALA 0.743 0.018 106 GLU 1.040 0.014 107 GLU 0.818 0.015 108 HIS 0.704 0.016 109 HIS 0.772 0.024 110 HIS 0.648 0.014 111 HIS 0.635 0.013 112 HIS 0.668 0.013 113 GLU 0.986 0.010 114 HIS 0.764 0.019 115 THR 0.536 0.022 116 LEU 0.683 0.019 117 LEU 0.673 0.024 118 THR 0.738 0.029 119 TYR 0.723 0.029 120 GLU 0.633 0.024 121 GLN 0.977 0.015 122 VAL 0.832 0.026 123 ALA 0.749 0.015 124 THR 0.748 0.018 125 GLN 0.814 0.013 126 PHE 0.763 0.013 127 THR 0.824 0.012 129 ASN 0.665 0.016 130 GLU 0.722 0.019 131 GLN 0.899 0.016 132 LYS 0.679 0.013 133 VAL 0.781 0.013 134 ILE 0.870 0.015 135 GLN 0.613 0.012 136 ARG 0.908 0.015 137 PHE 0.932 0.015 138 LEU 0.962 0.013 139 THR 0.915 0.018 140 ALA 0.895 0.015 141 LEU 0.772 0.018 142 VAL 0.778 0.033 143 GLY 0.724 0.016 144 GLU 0.758 0.017 145 ILE 0.610 0.022 146 LYS 0.528 0.016 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). CD2 of residues 4, 46, 52, 97, 100, 116, and 117 and CB of residues 10 and 140 should be excluded or used with caution due to resonance overlap. ; 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 . 0.116 0.003 . . . . . . . . . . . . 4 LEU CD1 . 0.546 0.016 . . . . . . . . . . . . 5 ALA CB . 0.831 0.017 . . . . . . . . . . . . 8 ILE CD1 . 0.806 0.016 . . . . . . . . . . . . 10 ALA CB . 0.971 0.010 . . . . . . . . . . . . 12 LEU CD1 . 0.579 0.019 . . . . . . . . . . . . 12 LEU CD2 . 0.182 0.007 . . . . . . . . . . . . 15 VAL CG1 . 0.579 0.024 . . . . . . . . . . . . 15 VAL CG2 . 0.646 0.028 . . . . . . . . . . . . 16 ILE CD1 . 0.462 0.009 . . . . . . . . . . . . 17 LEU CD1 . 0.337 0.014 . . . . . . . . . . . . 17 LEU CD2 . 0.330 0.013 . . . . . . . . . . . . 19 ALA CB . 0.833 0.015 . . . . . . . . . . . . 25 ILE CD1 . 0.221 0.004 . . . . . . . . . . . . 26 LEU CD1 . 0.180 0.006 . . . . . . . . . . . . 26 LEU CD2 . 0.191 0.007 . . . . . . . . . . . . 27 ILE CD1 . 0.189 0.004 . . . . . . . . . . . . 34 VAL CG1 . 0.191 0.007 . . . . . . . . . . . . 34 VAL CG2 . 0.182 0.006 . . . . . . . . . . . . 35 ALA CB . 0.821 0.018 . . . . . . . . . . . . 36 LEU CD1 . 0.443 0.028 . . . . . . . . . . . . 36 LEU CD2 . 0.459 0.029 . . . . . . . . . . . . 43 ILE CD1 . 0.653 0.016 . . . . . . . . . . . . 44 LEU CD1 . 0.332 0.016 . . . . . . . . . . . . 44 LEU CD2 . 0.336 0.017 . . . . . . . . . . . . 45 MET CE . 0.253 0.009 . . . . . . . . . . . . 46 LEU CD1 . 0.462 0.014 . . . . . . . . . . . . 47 LEU CD1 . 0.710 0.028 . . . . . . . . . . . . 47 LEU CD2 . 0.794 0.021 . . . . . . . . . . . . 52 LEU CD1 . 0.752 0.022 . . . . . . . . . . . . 57 LEU CD1 . 0.693 0.024 . . . . . . . . . . . . 57 LEU CD2 . 0.609 0.025 . . . . . . . . . . . . 58 ALA CB . 0.831 0.011 . . . . . . . . . . . . 61 LEU CD1 . 0.484 0.014 . . . . . . . . . . . . 61 LEU CD2 . 0.478 0.014 . . . . . . . . . . . . 63 VAL CG1 . 0.514 0.014 . . . . . . . . . . . . 63 VAL CG2 . 0.521 0.018 . . . . . . . . . . . . 66 ALA CB . 0.878 0.009 . . . . . . . . . . . . 67 ALA CB . 0.899 0.012 . . . . . . . . . . . . 68 VAL CG1 . 0.561 0.022 . . . . . . . . . . . . 68 VAL CG2 . 0.481 0.017 . . . . . . . . . . . . 71 ALA CB . 0.610 0.010 . . . . . . . . . . . . 72 ILE CD1 . 0.361 0.008 . . . . . . . . . . . . 75 LEU CD1 . 0.740 0.017 . . . . . . . . . . . . 75 LEU CD2 . 0.688 0.042 . . . . . . . . . . . . 76 VAL CG1 . 0.839 0.013 . . . . . . . . . . . . 76 VAL CG2 . 0.831 0.018 . . . . . . . . . . . . 80 MET CE . 0.177 0.006 . . . . . . . . . . . . 81 LEU CD1 . 0.421 0.018 . . . . . . . . . . . . 81 LEU CD2 . 0.474 0.015 . . . . . . . . . . . . 90 ALA CB . 0.422 0.004 . . . . . . . . . . . . 92 VAL CG1 . 0.349 0.007 . . . . . . . . . . . . 92 VAL CG2 . 0.363 0.007 . . . . . . . . . . . . 93 ILE CD1 . 0.176 0.003 . . . . . . . . . . . . 97 LEU CD1 . 0.403 0.015 . . . . . . . . . . . . 100 LEU CD1 . 0.117 0.005 . . . . . . . . . . . . 101 ALA CB . 0.724 0.026 . . . . . . . . . . . . 104 ILE CD1 . 0.380 0.007 . . . . . . . . . . . . 105 ALA CB . 0.841 0.018 . . . . . . . . . . . . 116 LEU CD1 . 0.272 0.007 . . . . . . . . . . . . 117 LEU CD1 . 0.223 0.007 . . . . . . . . . . . . 122 VAL CG1 . 0.689 0.022 . . . . . . . . . . . . 122 VAL CG2 . 0.721 0.022 . . . . . . . . . . . . 123 ALA CB . 0.957 0.023 . . . . . . . . . . . . 133 VAL CG1 . 0.740 0.025 . . . . . . . . . . . . 133 VAL CG2 . 0.817 0.016 . . . . . . . . . . . . 134 ILE CD1 . 0.519 0.010 . . . . . . . . . . . . 138 LEU CD1 . 0.690 0.025 . . . . . . . . . . . . 138 LEU CD2 . 0.600 0.035 . . . . . . . . . . . . 140 ALA CB . 0.954 0.010 . . . . . . . . . . . . 141 LEU CD1 . 0.405 0.020 . . . . . . . . . . . . 141 LEU CD2 . 0.430 0.020 . . . . . . . . . . . . 142 VAL CG1 . 0.416 0.011 . . . . . . . . . . . . 142 VAL CG2 . 0.316 0.014 . . . . . . . . . . . . 145 ILE CD1 . 0.219 0.005 . . . . . . . . . . . . stop_ _Tau_s_value_units . save_