data_26959 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; side-chain methyl order parameters, stereospecific resonance assignments, and relaxation rates for apo CzrA ; _BMRB_accession_number 26959 _BMRB_flat_file_name bmr26959.str _Entry_type original _Submission_date 2016-11-28 _Accession_date 2016-11-28 _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 Braymer Joseph J. . 3 Edmonds Katherine A. . 4 Wu Hongwei . . 5 Giedroc David P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 T2_relaxation 1 S2_parameters 4 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 58 "13C chemical shifts" 58 "T2 relaxation values" 58 "order parameters" 232 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-05-02 update author 'add order parameters for 30C and 35C' 2017-06-08 update BMRB 'update entry citation' 2017-04-05 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 15177 'Resonance assignments of CzrA in apo form' 27028 'side-chain methyl order parameters, stereospecific resonance assignments, and relaxation rates for Zn(II) CzrA' 7376 'Resonance assignments of CzrA in complex with Zinc ion' 7377 'Resonance assignments of CzrA in complex with DNA' stop_ _Original_release_date 2016-11-29 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Entropy redistribution controls allostery in a metalloregulatory protein ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28348247 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Capdevila Daiana A. . 2 Braymer Joseph J. . 3 Edmonds Katherine A. . 4 Wu Hongwei . . 5 Giedroc David P. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_volume 114 _Journal_issue 17 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4424 _Page_last 4429 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'CzrA homodimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CzrA1 $CzrA_chain CzrA2 $CzrA_chain stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'transcriptional repressor' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CzrA_chain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CzrA_chain _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'transcriptional repressor' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 106 _Mol_residue_sequence ; MAEQYSEINTDTLERVTEIF KALGDYNRIRIMELLSVSEA SVGHISHQLNLSQSNVSHQL KLLKSVHLVKAKRQGQSMIY SLDDIHVATMLKQAIHHANH PKESGL ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 GLU 4 GLN 5 TYR 6 SER 7 GLU 8 ILE 9 ASN 10 THR 11 ASP 12 THR 13 LEU 14 GLU 15 ARG 16 VAL 17 THR 18 GLU 19 ILE 20 PHE 21 LYS 22 ALA 23 LEU 24 GLY 25 ASP 26 TYR 27 ASN 28 ARG 29 ILE 30 ARG 31 ILE 32 MET 33 GLU 34 LEU 35 LEU 36 SER 37 VAL 38 SER 39 GLU 40 ALA 41 SER 42 VAL 43 GLY 44 HIS 45 ILE 46 SER 47 HIS 48 GLN 49 LEU 50 ASN 51 LEU 52 SER 53 GLN 54 SER 55 ASN 56 VAL 57 SER 58 HIS 59 GLN 60 LEU 61 LYS 62 LEU 63 LEU 64 LYS 65 SER 66 VAL 67 HIS 68 LEU 69 VAL 70 LYS 71 ALA 72 LYS 73 ARG 74 GLN 75 GLY 76 GLN 77 SER 78 MET 79 ILE 80 TYR 81 SER 82 LEU 83 ASP 84 ASP 85 ILE 86 HIS 87 VAL 88 ALA 89 THR 90 MET 91 LEU 92 LYS 93 GLN 94 ALA 95 ILE 96 HIS 97 HIS 98 ALA 99 ASN 100 HIS 101 PRO 102 LYS 103 GLU 104 SER 105 GLY 106 LEU 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 $CzrA_chain 'Staphylococcus aureus' 1280 Bacteria . Staphylococcus aureus 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 $CzrA_chain 'recombinant technology' . Escherichia coli . pET3a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N-13C _Saveframe_category sample _Sample_type solution _Details 'Double-labeled sample' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CzrA_chain 0.25 mM '[U-13C; U-15N]' MES 10 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 0.02 '% w/v' 'natural abundance' DSS 0.4 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. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CzrA_chain 0.25 mM '[U-12C; U-15N; U-2H; Ala, Met, Leu, Val, Ile-d methyl 100%-1H; Ala, Met, Leu, Val, Ile-d methyl 100%-13C]' MES 10 mM [U-2H] 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 0.02 '% w/v' 'natural abundance' DSS 0.4 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 _Isotopic_labeling $CzrA_chain 0.25 mM '[U-10% 13C; U-99% 15N]' MES 10 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 0.02 '% w/v' 'natural abundance' DSS 0.4 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' 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-13C_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $10percent13C save_ save_3D_1H-13C_NOESY_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $ILVAM save_ save_2D_1H-13C_CPMG_HMQC_relaxation_dispersion_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C CPMG HMQC relaxation dispersion' _Sample_label $ILVAM save_ save_2D_1H-13C_order_parameter_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C order parameter' _Sample_label $ILVAM save_ save_2D_1H-13C_order_parameter_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C order parameter' _Sample_label $ILVAM save_ ####################### # Sample conditions # ####################### save_25C _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_30C _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6 . pH pressure 1 . atm temperature 303 . K stop_ save_ save_35C _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6 . pH pressure 1 . atm temperature 308 . K stop_ save_ save_40C _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6 . pH pressure 1 . atm temperature 313 . 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 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-13C HSQC' '3D 1H-13C NOESY aliphatic' stop_ loop_ _Sample_label $10percent13C $ILVAM stop_ _Sample_conditions_label $25C _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name CzrA1 _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 2 2 ALA HB H 1.516 0.01 1 2 2 2 ALA CB C 19.085 0.05 1 3 8 8 ILE HD1 H 0.770 0.01 1 4 8 8 ILE CD1 C 12.713 0.05 1 5 13 13 LEU HD1 H 0.777 0.01 1 6 13 13 LEU HD2 H 0.631 0.01 1 7 13 13 LEU CD1 C 25.064 0.05 1 8 13 13 LEU CD2 C 22.368 0.05 1 9 16 16 VAL HG1 H 0.837 0.01 1 10 16 16 VAL HG2 H 0.887 0.01 1 11 16 16 VAL CG1 C 22.799 0.05 1 12 16 16 VAL CG2 C 23.815 0.05 1 13 19 19 ILE HD1 H 0.825 0.01 1 14 19 19 ILE CD1 C 13.833 0.05 1 15 22 22 ALA HB H 1.418 0.01 1 16 22 22 ALA CB C 18.508 0.05 1 17 23 23 LEU HD1 H 0.091 0.01 1 18 23 23 LEU HD2 H 0.496 0.01 1 19 23 23 LEU CD1 C 25.507 0.05 1 20 23 23 LEU CD2 C 23.018 0.05 1 21 29 29 ILE HD1 H 1.010 0.01 1 22 29 29 ILE CD1 C 13.231 0.05 1 23 31 31 ILE HD1 H 0.562 0.01 1 24 31 31 ILE CD1 C 13.941 0.05 1 25 32 32 MET HE H 1.828 0.01 1 26 32 32 MET CE C 16.965 0.05 1 27 34 34 LEU HD1 H 0.739 0.01 1 28 34 34 LEU HD2 H 0.757 0.01 1 29 34 34 LEU CD1 C 26.282 0.05 1 30 34 34 LEU CD2 C 26.639 0.05 1 31 35 35 LEU HD1 H 0.610 0.01 1 32 35 35 LEU HD2 H 0.910 0.01 1 33 35 35 LEU CD1 C 26.846 0.05 1 34 35 35 LEU CD2 C 23.051 0.05 1 35 37 37 VAL HG1 H 0.956 0.01 1 36 37 37 VAL HG2 H 1.040 0.01 1 37 37 37 VAL CG1 C 21.094 0.05 1 38 37 37 VAL CG2 C 21.436 0.05 1 39 40 40 ALA HB H 1.379 0.01 1 40 40 40 ALA CB C 24.439 0.05 1 41 42 42 VAL HG1 H 0.909 0.01 1 42 42 42 VAL HG2 H 1.084 0.01 1 43 42 42 VAL CG1 C 20.859 0.05 1 44 42 42 VAL CG2 C 23.512 0.05 1 45 45 45 ILE HD1 H 0.673 0.01 1 46 45 45 ILE CD1 C 14.009 0.05 1 47 49 49 LEU HD1 H 0.582 0.01 1 48 49 49 LEU HD2 H 0.686 0.01 1 49 49 49 LEU CD1 C 27.387 0.05 1 50 49 49 LEU CD2 C 22.168 0.05 1 51 51 51 LEU HD1 H 0.630 0.01 1 52 51 51 LEU HD2 H 0.849 0.01 1 53 51 51 LEU CD1 C 25.055 0.05 1 54 51 51 LEU CD2 C 22.571 0.05 1 55 56 56 VAL HG1 H 0.820 0.01 1 56 56 56 VAL HG2 H 0.849 0.01 1 57 56 56 VAL CG1 C 22.581 0.05 1 58 56 56 VAL CG2 C 24.950 0.05 1 59 60 60 LEU HD1 H -0.187 0.01 1 60 60 60 LEU HD2 H 0.349 0.01 1 61 60 60 LEU CD1 C 25.910 0.05 1 62 60 60 LEU CD2 C 22.081 0.05 1 63 62 62 LEU HD1 H 0.829 0.01 1 64 62 62 LEU HD2 H 0.790 0.01 1 65 62 62 LEU CD1 C 24.579 0.05 1 66 62 62 LEU CD2 C 23.214 0.05 1 67 63 63 LEU HD1 H 0.700 0.01 1 68 63 63 LEU HD2 H 0.814 0.01 1 69 63 63 LEU CD1 C 24.331 0.05 1 70 63 63 LEU CD2 C 22.644 0.05 1 71 66 66 VAL HG1 H 0.944 0.01 1 72 66 66 VAL HG2 H 0.921 0.01 1 73 66 66 VAL CG1 C 22.214 0.05 1 74 66 66 VAL CG2 C 19.787 0.05 1 75 68 68 LEU HD1 H 0.808 0.01 1 76 68 68 LEU HD2 H 0.796 0.01 1 77 68 68 LEU CD1 C 25.617 0.05 1 78 68 68 LEU CD2 C 23.551 0.05 1 79 69 69 VAL HG1 H 0.807 0.01 1 80 69 69 VAL HG2 H 0.690 0.01 1 81 69 69 VAL CG1 C 22.698 0.05 1 82 69 69 VAL CG2 C 19.940 0.05 1 83 71 71 ALA HB H 0.554 0.01 1 84 71 71 ALA CB C 22.465 0.05 1 85 78 78 MET HE H 1.825 0.01 1 86 78 78 MET CE C 16.386 0.05 1 87 79 79 ILE HD1 H 0.654 0.01 1 88 79 79 ILE CD1 C 10.513 0.05 1 89 82 82 LEU HD1 H 0.800 0.01 1 90 82 82 LEU HD2 H 0.905 0.01 1 91 82 82 LEU CD1 C 25.584 0.05 1 92 82 82 LEU CD2 C 23.490 0.05 1 93 85 85 ILE HD1 H 0.759 0.01 1 94 85 85 ILE CD1 C 12.906 0.05 1 95 87 87 VAL HG1 H 0.916 0.01 1 96 87 87 VAL HG2 H 0.796 0.01 1 97 87 87 VAL CG1 C 21.780 0.05 1 98 87 87 VAL CG2 C 22.160 0.05 1 99 88 88 ALA HB H 1.543 0.01 1 100 88 88 ALA CB C 18.293 0.05 1 101 90 90 MET HE H 1.857 0.01 1 102 90 90 MET CE C 17.121 0.05 1 103 91 91 LEU HD1 H 1.032 0.01 1 104 91 91 LEU HD2 H 0.916 0.01 1 105 91 91 LEU CD1 C 23.937 0.05 1 106 91 91 LEU CD2 C 25.688 0.05 1 107 94 94 ALA HB H 1.627 0.01 1 108 94 94 ALA CB C 18.842 0.05 1 109 95 95 ILE HD1 H 0.771 0.01 1 110 95 95 ILE CD1 C 13.349 0.05 1 111 98 98 ALA HB H 1.374 0.01 1 112 98 98 ALA CB C 19.393 0.05 1 113 106 106 LEU HD1 H 0.864 0.01 1 114 106 106 LEU HD2 H 0.823 0.01 1 115 106 106 LEU CD1 C 24.998 0.05 1 116 106 106 LEU CD2 C 23.122 0.05 1 stop_ save_ save_R2_Rex _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $ILVAM stop_ _Sample_conditions_label $25C _Spectrometer_frequency_1H 800 _T2_coherence_type IS _T2_value_units s-1 _Mol_system_component_name CzrA1 _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 2 ALA CB 4.67 0.03 0.00 0.10 2 8 ILE CD1 13.61 0.36 1.55 1.18 3 13 LEU CD1 11.59 0.07 1.72 0.24 4 13 LEU CD2 27.45 0.28 17.02 0.91 5 16 VAL CG1 15.21 0.07 0.86 0.22 6 16 VAL CG2 20.27 0.14 12.50 0.46 7 19 ILE CD1 26.44 0.40 7.96 1.32 8 22 ALA CB 17.80 0.09 0.00 0.31 9 23 LEU CD1 18.04 0.10 1.66 0.33 10 23 LEU CD2 24.24 0.26 3.99 0.86 11 29 ILE CD1 46.37 2.66 15.58 8.79 12 31 ILE CD1 13.55 0.23 0.00 0.77 13 32 MET CE 22.58 0.16 3.81 0.53 14 34 LEU CD1 19.91 0.15 6.00 0.51 15 34 LEU CD2 12.84 0.06 0.98 0.19 16 35 LEU CD1 19.58 0.11 0.87 0.37 17 35 LEU CD2 12.94 0.07 0.53 0.23 18 37 VAL CG1 7.51 0.05 0.20 0.16 19 37 VAL CG2 7.72 0.06 1.08 0.19 20 40 ALA CB 14.11 0.06 0.00 0.21 21 42 VAL CG1 9.50 0.03 0.33 0.10 22 42 VAL CG2 10.44 0.06 1.33 0.19 23 45 ILE CD1 14.23 0.17 0.00 0.56 24 49 LEU CD1 18.81 0.10 0.00 0.34 25 49 LEU CD2 13.44 0.09 0.00 0.28 26 51 LEU CD1 15.36 0.09 0.89 0.31 27 51 LEU CD2 10.57 0.14 0.00 0.45 28 56 VAL CG1 12.11 0.08 0.00 0.28 29 56 VAL CG2 7.84 0.03 0.00 0.11 30 60 LEU CD1 18.58 0.09 0.00 0.31 31 60 LEU CD2 14.52 0.09 0.11 0.29 32 62 LEU CD1 8.07 0.07 3.08 0.22 33 62 LEU CD2 8.84 0.04 4.16 0.13 34 63 LEU CD1 19.26 0.09 1.47 0.28 35 63 LEU CD2 19.14 0.09 0.30 0.30 36 66 VAL CG1 31.70 0.18 0.30 0.60 37 66 VAL CG2 15.01 0.10 4.78 0.34 38 68 LEU CD1 18.05 0.07 1.04 0.24 39 68 LEU CD2 22.63 0.16 0.00 0.53 40 69 VAL CG1 19.31 0.05 0.98 0.16 41 69 VAL CG2 17.83 0.09 3.23 0.29 42 71 ALA CB 14.26 0.09 0.00 0.29 43 78 MET CE 7.01 0.10 0.92 0.33 44 79 ILE CD1 10.18 0.59 0.00 1.95 45 82 LEU CD1 18.05 0.07 1.04 0.24 46 82 LEU CD2 19.00 0.11 0.99 0.37 47 85 ILE CD1 13.83 0.30 9.63 1.00 48 87 VAL CG1 14.08 0.10 6.02 0.32 49 87 VAL CG2 45.69 1.29 12.65 4.27 50 88 ALA CB 15.75 0.09 1.11 0.30 51 90 MET CE 30.96 0.30 8.27 0.98 52 91 LEU CD1 25.60 0.21 2.39 0.69 53 91 LEU CD2 39.14 0.55 5.66 1.83 54 94 ALA CB 32.08 0.27 16.01 0.89 55 95 ILE CD1 12.58 0.16 0.93 0.52 56 98 ALA CB 17.89 0.10 7.48 0.33 57 106 LEU CD1 6.44 0.04 0.76 0.13 58 106 LEU CD2 5.33 0.03 0.68 0.09 stop_ save_ save_S2_25C _Saveframe_category S2_parameters _Details . loop_ _Sample_label $ILVAM stop_ _Sample_conditions_label $25C _Mol_system_component_name CzrA1 _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 2 ALA CB . 0.039 0.002 . . . . . . . . . . . . 8 ILE CD1 . 0.234 0.019 . . . . . . . . . . . . 13 LEU CD1 . 0.468 0.010 . . . . . . . . . . . . 13 LEU CD2 . 0.399 0.016 . . . . . . . . . . . . 16 VAL CG1 . 0.377 0.011 . . . . . . . . . . . . 16 VAL CG2 . 0.354 0.013 . . . . . . . . . . . . 19 ILE CD1 . 0.482 0.042 . . . . . . . . . . . . 22 ALA CB . 0.774 0.020 . . . . . . . . . . . . 23 LEU CD1 . 0.508 0.020 . . . . . . . . . . . . 23 LEU CD2 . 0.517 0.038 . . . . . . . . . . . . 29 ILE CD1 . 0.470 0.125 . . . . . . . . . . . . 31 ILE CD1 . 0.676 0.044 . . . . . . . . . . . . 32 MET CE . 0.257 0.009 . . . . . . . . . . . . 34 LEU CD1 . 0.204 0.012 . . . . . . . . . . . . 34 LEU CD2 . 0.171 0.009 . . . . . . . . . . . . 35 LEU CD1 . 0.579 0.024 . . . . . . . . . . . . 35 LEU CD2 . 0.674 0.021 . . . . . . . . . . . . 37 VAL CG1 . 0.528 0.008 . . . . . . . . . . . . 37 VAL CG2 . 0.492 0.009 . . . . . . . . . . . . 40 ALA CB . 0.683 0.018 . . . . . . . . . . . . 42 VAL CG1 . 0.431 0.008 . . . . . . . . . . . . 42 VAL CG2 . 0.405 0.012 . . . . . . . . . . . . 45 ILE CD1 . 0.649 0.051 . . . . . . . . . . . . 49 LEU CD1 . 0.667 0.024 . . . . . . . . . . . . 49 LEU CD2 . 0.653 0.016 . . . . . . . . . . . . 51 LEU CD1 . 0.575 0.013 . . . . . . . . . . . . 51 LEU CD2 . 0.549 0.009 . . . . . . . . . . . . 56 VAL CG1 . 0.677 0.022 . . . . . . . . . . . . 56 VAL CG2 . 0.671 0.016 . . . . . . . . . . . . 60 LEU CD1 . 0.744 0.025 . . . . . . . . . . . . 60 LEU CD2 . 0.590 0.022 . . . . . . . . . . . . 62 LEU CD1 . 0.115 0.004 . . . . . . . . . . . . 62 LEU CD2 . 0.070 0.004 . . . . . . . . . . . . 63 LEU CD1 . 0.637 0.029 . . . . . . . . . . . . 63 LEU CD2 . 0.756 0.045 . . . . . . . . . . . . 66 VAL CG1 . 0.582 0.040 . . . . . . . . . . . . 66 VAL CG2 . 0.424 0.013 . . . . . . . . . . . . 68 LEU CD1 . 0.505 0.018 . . . . . . . . . . . . 68 LEU CD2 . 0.424 0.021 . . . . . . . . . . . . 69 VAL CG1 . 0.578 0.021 . . . . . . . . . . . . 69 VAL CG2 . 0.606 0.024 . . . . . . . . . . . . 71 ALA CB . 0.539 0.016 . . . . . . . . . . . . 78 MET CE . 0.120 0.003 . . . . . . . . . . . . 79 ILE CD1 . 0.191 0.012 . . . . . . . . . . . . 82 LEU CD1 . 0.539 0.016 . . . . . . . . . . . . 82 LEU CD2 . 0.514 0.025 . . . . . . . . . . . . 85 ILE CD1 . 0.195 0.021 . . . . . . . . . . . . 87 VAL CG1 . 0.410 0.012 . . . . . . . . . . . . 87 VAL CG2 . 0.696 0.066 . . . . . . . . . . . . 88 ALA CB . 0.818 0.016 . . . . . . . . . . . . 90 MET CE . 0.488 0.029 . . . . . . . . . . . . 91 LEU CD1 . 0.397 0.018 . . . . . . . . . . . . 91 LEU CD2 . 0.330 0.035 . . . . . . . . . . . . 94 ALA CB . 0.777 0.027 . . . . . . . . . . . . 95 ILE CD1 . 0.620 0.031 . . . . . . . . . . . . 98 ALA CB . 0.737 0.016 . . . . . . . . . . . . 106 LEU CD1 . 0.026 0.004 . . . . . . . . . . . . 106 LEU CD2 . 0.007 0.002 . . . . . . . . . . . . stop_ _Tau_s_value_units . save_ save_S2_30C _Saveframe_category S2_parameters _Details . loop_ _Sample_label $ILVAM stop_ _Sample_conditions_label $30C _Mol_system_component_name CzrA1 _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 2 ALA CB . 0.042 0.0027 . . . . . . . . . . . . 8 ILE CD1 . 0.217 0.0143 . . . . . . . . . . . . 13 LEU CD1 . 0.518 0.0117 . . . . . . . . . . . . 13 LEU CD2 . 0.413 0.0194 . . . . . . . . . . . . 16 VAL CG1 . 0.384 0.0097 . . . . . . . . . . . . 16 VAL CG2 . 0.394 0.0142 . . . . . . . . . . . . 19 ILE CD1 . 0.456 0.0476 . . . . . . . . . . . . 22 ALA CB . 0.771 0.0155 . . . . . . . . . . . . 23 LEU CD1 . 0.507 0.0194 . . . . . . . . . . . . 23 LEU CD2 . 0.595 0.0313 . . . . . . . . . . . . 29 ILE CD1 . 0.501 0.0913 . . . . . . . . . . . . 31 ILE CD1 . 0.709 0.0344 . . . . . . . . . . . . 32 MET CE . 0.290 0.0091 . . . . . . . . . . . . 34 LEU CD1 . 0.209 0.0128 . . . . . . . . . . . . 34 LEU CD2 . 0.175 0.0075 . . . . . . . . . . . . 35 LEU CD1 . 0.611 0.0224 . . . . . . . . . . . . 35 LEU CD2 . 0.746 0.0151 . . . . . . . . . . . . 37 VAL CG1 . 0.557 0.0077 . . . . . . . . . . . . 37 VAL CG2 . 0.524 0.0074 . . . . . . . . . . . . 40 ALA CB . 0.805 0.0150 . . . . . . . . . . . . 42 VAL CG1 . 0.427 0.0078 . . . . . . . . . . . . 42 VAL CG2 . 0.452 0.0105 . . . . . . . . . . . . 45 ILE CD1 . 0.764 0.0744 . . . . . . . . . . . . 49 LEU CD1 . 0.671 0.0183 . . . . . . . . . . . . 49 LEU CD2 . 0.698 0.0117 . . . . . . . . . . . . 51 LEU CD1 . 0.627 0.0142 . . . . . . . . . . . . 51 LEU CD2 . 0.556 0.0080 . . . . . . . . . . . . 56 VAL CG1 . 0.700 0.0203 . . . . . . . . . . . . 56 VAL CG2 . 0.742 0.0147 . . . . . . . . . . . . 60 LEU CD1 . 0.772 0.0221 . . . . . . . . . . . . 60 LEU CD2 . 0.626 0.0167 . . . . . . . . . . . . 62 LEU CD1 . 0.141 0.0044 . . . . . . . . . . . . 62 LEU CD2 . 0.076 0.0039 . . . . . . . . . . . . 63 LEU CD1 . 0.725 0.0223 . . . . . . . . . . . . 63 LEU CD2 . 0.699 0.0162 . . . . . . . . . . . . 66 VAL CG1 . 0.535 0.0350 . . . . . . . . . . . . 66 VAL CG2 . 0.465 0.0138 . . . . . . . . . . . . 68 LEU CD1 . 0.465 0.0366 . . . . . . . . . . . . 68 LEU CD2 . 0.473 0.0191 . . . . . . . . . . . . 69 VAL CG1 . 0.685 0.0169 . . . . . . . . . . . . 69 VAL CG2 . 0.540 0.0176 . . . . . . . . . . . . 71 ALA CB . 0.610 0.0128 . . . . . . . . . . . . 78 MET CE . 0.116 0.0033 . . . . . . . . . . . . 79 ILE CD1 . 0.267 0.0163 . . . . . . . . . . . . 82 LEU CD1 . 0.551 0.0122 . . . . . . . . . . . . 82 LEU CD2 . 0.467 0.0213 . . . . . . . . . . . . 85 ILE CD1 . 0.226 0.0249 . . . . . . . . . . . . 87 VAL CG1 . 0.419 0.0113 . . . . . . . . . . . . 87 VAL CG2 . 0.566 0.0893 . . . . . . . . . . . . 88 ALA CB . 0.906 0.0173 . . . . . . . . . . . . 90 MET CE . 0.506 0.0268 . . . . . . . . . . . . 91 LEU CD1 . 0.416 0.0194 . . . . . . . . . . . . 91 LEU CD2 . 0.402 0.0325 . . . . . . . . . . . . 94 ALA CB . 0.839 0.0282 . . . . . . . . . . . . 95 ILE CD1 . 0.725 0.0320 . . . . . . . . . . . . 98 ALA CB . 0.784 0.0155 . . . . . . . . . . . . 106 LEU CD1 . 0.025 0.0034 . . . . . . . . . . . . 106 LEU CD2 . 0.009 0.0022 . . . . . . . . . . . . stop_ _Tau_s_value_units . save_ save_S2_35C _Saveframe_category S2_parameters _Details . loop_ _Sample_label $ILVAM stop_ _Sample_conditions_label $35C _Mol_system_component_name CzrA1 _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 2 ALA CB . 0.035 0.0037 . . . . . . . . . . . . 8 ILE CD1 . 0.218 0.0197 . . . . . . . . . . . . 13 LEU CD1 . 0.473 0.0130 . . . . . . . . . . . . 13 LEU CD2 . 0.393 0.0167 . . . . . . . . . . . . 16 VAL CG1 . 0.424 0.0113 . . . . . . . . . . . . 16 VAL CG2 . 0.402 0.0173 . . . . . . . . . . . . 19 ILE CD1 . 0.484 0.0512 . . . . . . . . . . . . 22 ALA CB . 0.733 0.0164 . . . . . . . . . . . . 23 LEU CD1 . 0.455 0.0236 . . . . . . . . . . . . 23 LEU CD2 . 0.624 0.0366 . . . . . . . . . . . . 29 ILE CD1 . 0.537 0.1114 . . . . . . . . . . . . 31 ILE CD1 . 0.826 0.0518 . . . . . . . . . . . . 32 MET CE . 0.246 0.0077 . . . . . . . . . . . . 34 LEU CD1 . 0.247 0.0188 . . . . . . . . . . . . 34 LEU CD2 . 0.183 0.0100 . . . . . . . . . . . . 35 LEU CD1 . 0.657 0.0249 . . . . . . . . . . . . 35 LEU CD2 . 0.745 0.0190 . . . . . . . . . . . . 37 VAL CG1 . 0.494 0.0091 . . . . . . . . . . . . 37 VAL CG2 . 0.488 0.0107 . . . . . . . . . . . . 40 ALA CB . 0.791 0.0139 . . . . . . . . . . . . 42 VAL CG1 . 0.396 0.0099 . . . . . . . . . . . . 42 VAL CG2 . 0.435 0.0121 . . . . . . . . . . . . 45 ILE CD1 . 0.751 0.0586 . . . . . . . . . . . . 49 LEU CD1 . 0.726 0.0200 . . . . . . . . . . . . 49 LEU CD2 . 0.681 0.0180 . . . . . . . . . . . . 51 LEU CD1 . 0.564 0.0154 . . . . . . . . . . . . 51 LEU CD2 . 0.533 0.0099 . . . . . . . . . . . . 56 VAL CG1 . 0.644 0.0194 . . . . . . . . . . . . 56 VAL CG2 . 0.708 0.0209 . . . . . . . . . . . . 60 LEU CD1 . 0.776 0.0245 . . . . . . . . . . . . 60 LEU CD2 . 0.655 0.0207 . . . . . . . . . . . . 62 LEU CD1 . 0.126 0.0053 . . . . . . . . . . . . 62 LEU CD2 . 0.082 0.0061 . . . . . . . . . . . . 63 LEU CD1 . 0.732 0.0214 . . . . . . . . . . . . 63 LEU CD2 . 0.658 0.0250 . . . . . . . . . . . . 66 VAL CG1 . 0.478 0.0326 . . . . . . . . . . . . 66 VAL CG2 . 0.430 0.0178 . . . . . . . . . . . . 68 LEU CD1 . 0.501 0.0343 . . . . . . . . . . . . 68 LEU CD2 . 0.520 0.0253 . . . . . . . . . . . . 69 VAL CG1 . 0.630 0.0150 . . . . . . . . . . . . 69 VAL CG2 . 0.614 0.0196 . . . . . . . . . . . . 71 ALA CB . 0.570 0.0122 . . . . . . . . . . . . 78 MET CE . 0.109 0.0035 . . . . . . . . . . . . 79 ILE CD1 . 0.194 0.0142 . . . . . . . . . . . . 82 LEU CD1 . 0.506 0.0146 . . . . . . . . . . . . 82 LEU CD2 . 0.426 0.0178 . . . . . . . . . . . . 85 ILE CD1 . 0.145 0.0174 . . . . . . . . . . . . 87 VAL CG1 . 0.406 0.0128 . . . . . . . . . . . . 87 VAL CG2 . 0.589 0.0601 . . . . . . . . . . . . 88 ALA CB . 0.893 0.0193 . . . . . . . . . . . . 90 MET CE . 0.468 0.0199 . . . . . . . . . . . . 91 LEU CD1 . 0.398 0.0190 . . . . . . . . . . . . 91 LEU CD2 . 0.456 0.0343 . . . . . . . . . . . . 94 ALA CB . 0.778 0.0319 . . . . . . . . . . . . 95 ILE CD1 . 0.706 0.0312 . . . . . . . . . . . . 98 ALA CB . 0.783 0.0162 . . . . . . . . . . . . 106 LEU CD1 . 0.010 0.0029 . . . . . . . . . . . . 106 LEU CD2 . 0.006 0.0035 . . . . . . . . . . . . stop_ _Tau_s_value_units . save_ save_S2_40C _Saveframe_category S2_parameters _Details . loop_ _Sample_label $ILVAM stop_ _Sample_conditions_label $40C _Mol_system_component_name CzrA1 _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 2 ALA CB . 0.031 0.005 . . . . . . . . . . . . 8 ILE CD1 . 0.187 0.033 . . . . . . . . . . . . 13 LEU CD1 . 0.452 0.017 . . . . . . . . . . . . 13 LEU CD2 . 0.422 0.026 . . . . . . . . . . . . 16 VAL CG1 . 0.426 0.020 . . . . . . . . . . . . 16 VAL CG2 . 0.344 0.021 . . . . . . . . . . . . 19 ILE CD1 . 0.556 0.067 . . . . . . . . . . . . 22 ALA CB . 0.791 0.028 . . . . . . . . . . . . 23 LEU CD1 . 0.491 0.026 . . . . . . . . . . . . 23 LEU CD2 . 0.499 0.043 . . . . . . . . . . . . 29 ILE CD1 . 0.471 0.081 . . . . . . . . . . . . 31 ILE CD1 . 0.648 0.046 . . . . . . . . . . . . 32 MET CE . 0.221 0.010 . . . . . . . . . . . . 34 LEU CD1 . 0.214 0.017 . . . . . . . . . . . . 34 LEU CD2 . 0.135 0.011 . . . . . . . . . . . . 35 LEU CD1 . 0.655 0.032 . . . . . . . . . . . . 35 LEU CD2 . 0.697 0.031 . . . . . . . . . . . . 37 VAL CG1 . 0.470 0.013 . . . . . . . . . . . . 37 VAL CG2 . 0.440 0.015 . . . . . . . . . . . . 40 ALA CB . 0.752 0.020 . . . . . . . . . . . . 42 VAL CG1 . 0.357 0.015 . . . . . . . . . . . . 42 VAL CG2 . 0.399 0.016 . . . . . . . . . . . . 45 ILE CD1 . 0.572 0.055 . . . . . . . . . . . . 49 LEU CD1 . 0.629 0.024 . . . . . . . . . . . . 49 LEU CD2 . 0.669 0.020 . . . . . . . . . . . . 51 LEU CD1 . 0.536 0.019 . . . . . . . . . . . . 51 LEU CD2 . 0.519 0.015 . . . . . . . . . . . . 56 VAL CG1 . 0.638 0.026 . . . . . . . . . . . . 56 VAL CG2 . 0.723 0.025 . . . . . . . . . . . . 60 LEU CD1 . 0.764 0.028 . . . . . . . . . . . . 60 LEU CD2 . 0.655 0.027 . . . . . . . . . . . . 62 LEU CD1 . 0.117 0.010 . . . . . . . . . . . . 62 LEU CD2 . 0.074 0.008 . . . . . . . . . . . . 63 LEU CD1 . 0.692 0.030 . . . . . . . . . . . . 63 LEU CD2 . 0.576 0.045 . . . . . . . . . . . . 66 VAL CG1 . 0.582 0.044 . . . . . . . . . . . . 66 VAL CG2 . 0.418 0.020 . . . . . . . . . . . . 68 LEU CD1 . 0.609 0.054 . . . . . . . . . . . . 68 LEU CD2 . 0.503 0.029 . . . . . . . . . . . . 69 VAL CG1 . 0.687 0.022 . . . . . . . . . . . . 69 VAL CG2 . 0.624 0.026 . . . . . . . . . . . . 71 ALA CB . 0.552 0.017 . . . . . . . . . . . . 78 MET CE . 0.100 0.006 . . . . . . . . . . . . 79 ILE CD1 . 0.180 0.024 . . . . . . . . . . . . 82 LEU CD1 . 0.483 0.021 . . . . . . . . . . . . 82 LEU CD2 . 0.369 0.021 . . . . . . . . . . . . 85 ILE CD1 . 0.213 0.030 . . . . . . . . . . . . 87 VAL CG1 . 0.376 0.017 . . . . . . . . . . . . 87 VAL CG2 . 0.538 0.042 . . . . . . . . . . . . 88 ALA CB . 0.814 0.023 . . . . . . . . . . . . 90 MET CE . 0.429 0.025 . . . . . . . . . . . . 91 LEU CD1 . 0.416 0.024 . . . . . . . . . . . . 91 LEU CD2 . 0.424 0.041 . . . . . . . . . . . . 94 ALA CB . 0.879 0.035 . . . . . . . . . . . . 95 ILE CD1 . 0.522 0.039 . . . . . . . . . . . . 98 ALA CB . 0.769 0.021 . . . . . . . . . . . . 106 LEU CD1 . 0.015 0.006 . . . . . . . . . . . . 106 LEU CD2 . 0.003 0.056 . . . . . . . . . . . . stop_ _Tau_s_value_units . save_