data_27459 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; side-chain methyl order parameters for Zn(II)-bound CzrA L34A mutant at 25C-40C ; _BMRB_accession_number 27459 _BMRB_flat_file_name bmr27459.str _Entry_type original _Submission_date 2018-04-20 _Accession_date 2018-04-20 _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 S2_parameters 4 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 257 "13C chemical shifts" 260 "15N chemical shifts" 99 "order parameters" 224 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-09-18 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 15177 'Resonance assignments of CzrA in apo form' 26959 'side-chain methyl order parameters, stereospecific resonance assignments, and relaxation rates for apo CzrA' 27028 'side-chain methyl order parameters, stereospecific resonance assignments, and relaxation rates for Zn(II) CzrA' 27455 'side-chain methyl order parameters for apo CzrA L34A mutant at 25C-40C' 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 ; Functional Role of Solvent Entropy and Conformational Entropy of Metal Binding in a Dynamically Driven Allosteric System ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29953213 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Capdevila Daiana A. . 2 Edmonds Katherine A. . 3 Campanello Gregory C. . 4 Wu Hongwei . . 5 Gonzalez-Gutierrez Giovanni A. . 6 Giedroc David P. . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_volume 140 _Journal_issue 29 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 9108 _Page_last 9119 _Year 2018 _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 Zn1 $entity_ZN Zn2 $entity_ZN 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 KALGDYNRIRIMEALSVSEA 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 ALA 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_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_ZN (ZINC ION)" _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $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 25 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 0.02 '% w/v' 'natural abundance' DSS 0.4 mM 'natural abundance' 'zinc chloride' 0.25 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 plus alpha-ketobutyrate and alpha-ketoisovalerate. 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 _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 25 mM [U-2H] 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 0.02 '% w/v' 'natural abundance' DSS 0.4 mM 'natural abundance' 'zinc chloride' 0.25 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 25 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 0.02 '% w/v' 'natural abundance' DSS 0.4 mM 'natural abundance' 'zinc chloride' 0.25 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 'data analysis' 'peak picking' 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_ ######################### # 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_2D_1H-13C_order_parameter_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C order parameter' _Sample_label $ILVAM save_ save_2D_1H-13C_order_parameter_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C order parameter' _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_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $15N-13C save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $15N-13C save_ save_3D_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $15N-13C save_ save_3D_H(CCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $15N-13C save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $15N-13C 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 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CARA stop_ loop_ _Experiment_label '2D 1H-13C HSQC' '2D 1H-15N HSQC' '3D HNCACB' '3D C(CO)NH' '3D H(CCO)NH' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $10percent13C $15N-13C stop_ _Sample_conditions_label $40C _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 4 4 GLN H H 8.378 0.020 1 2 4 4 GLN CA C 55.732 0.3 1 3 4 4 GLN CB C 29.381 0.3 1 4 4 4 GLN N N 121.755 0.3 1 5 5 5 TYR H H 8.227 0.020 1 6 5 5 TYR CA C 57.796 0.3 1 7 5 5 TYR CB C 38.162 0.3 1 8 5 5 TYR N N 120.599 0.3 1 9 6 6 SER H H 7.961 0.020 1 10 6 6 SER CA C 57.521 0.3 1 11 6 6 SER CB C 63.782 0.3 1 12 6 6 SER N N 116.765 0.3 1 13 7 7 GLU H H 8.258 0.020 1 14 7 7 GLU CA C 56.348 0.3 1 15 7 7 GLU CB C 30.118 0.3 1 16 7 7 GLU N N 122.752 0.3 1 17 8 8 ILE H H 8.132 0.020 1 18 8 8 ILE HA H 4.101 0.020 1 19 8 8 ILE HB H 1.844 0.020 1 20 8 8 ILE HG12 H 1.204 0.020 2 21 8 8 ILE HG13 H 1.409 0.020 2 22 8 8 ILE HG2 H 0.845 0.020 1 23 8 8 ILE HD1 H 0.743 0.020 1 24 8 8 ILE CA C 60.273 0.3 1 25 8 8 ILE CB C 37.499 0.3 1 26 8 8 ILE CG1 C 26.817 0.3 1 27 8 8 ILE CG2 C 17.639 0.3 1 28 8 8 ILE CD1 C 12.247 0.3 1 29 8 8 ILE N N 121.050 0.3 1 30 9 9 ASN H H 8.201 0.020 1 31 9 9 ASN CA C 52.101 0.3 1 32 9 9 ASN CB C 39.361 0.3 1 33 9 9 ASN N N 123.313 0.3 1 34 10 10 THR H H 8.313 0.020 1 35 10 10 THR CA C 65.020 0.3 1 36 10 10 THR CB C 68.598 0.3 1 37 10 10 THR N N 113.811 0.3 1 38 11 11 ASP H H 8.250 0.020 1 39 11 11 ASP CA C 55.801 0.3 1 40 11 11 ASP CB C 40.596 0.3 1 41 11 11 ASP N N 120.383 0.3 1 42 12 12 THR H H 7.936 0.020 1 43 12 12 THR CA C 67.361 0.3 1 44 12 12 THR CB C 68.499 0.3 1 45 12 12 THR N N 117.366 0.3 1 46 13 13 LEU H H 8.296 0.020 1 47 13 13 LEU HA H 3.945 0.020 1 48 13 13 LEU HB2 H 1.717 0.020 2 49 13 13 LEU HB3 H 1.288 0.020 2 50 13 13 LEU HG H 2.020 0.020 1 51 13 13 LEU HD1 H 0.786 0.020 1 52 13 13 LEU HD2 H 0.596 0.020 1 53 13 13 LEU CA C 57.865 0.3 1 54 13 13 LEU CB C 40.252 0.3 1 55 13 13 LEU CG C 26.469 0.3 1 56 13 13 LEU CD1 C 25.615 0.3 1 57 13 13 LEU CD2 C 21.252 0.3 1 58 13 13 LEU N N 118.417 0.3 1 59 14 14 GLU H H 8.678 0.020 1 60 14 14 GLU CA C 60.341 0.3 1 61 14 14 GLU CB C 28.831 0.3 1 62 14 14 GLU N N 123.865 0.3 1 63 15 15 ARG H H 7.951 0.020 1 64 15 15 ARG CA C 59.558 0.3 1 65 15 15 ARG CB C 30.619 0.3 1 66 15 15 ARG N N 119.675 0.3 1 67 16 16 VAL H H 8.602 0.020 1 68 16 16 VAL HA H 4.450 0.020 1 69 16 16 VAL HB H 2.076 0.020 1 70 16 16 VAL HG1 H 0.673 0.020 1 71 16 16 VAL HG2 H 0.865 0.020 1 72 16 16 VAL CA C 66.465 0.3 1 73 16 16 VAL CB C 31.405 0.3 1 74 16 16 VAL CG1 C 22.929 0.3 1 75 16 16 VAL CG2 C 24.487 0.3 1 76 16 16 VAL N N 119.932 0.3 1 77 17 17 THR H H 7.948 0.020 1 78 17 17 THR CA C 68.333 0.3 1 79 17 17 THR CB C 68.778 0.3 1 80 17 17 THR N N 116.679 0.3 1 81 18 18 GLU H H 7.647 0.020 1 82 18 18 GLU CA C 59.103 0.3 1 83 18 18 GLU CB C 29.175 0.3 1 84 18 18 GLU N N 119.093 0.3 1 85 19 19 ILE H H 7.710 0.020 1 86 19 19 ILE HA H 3.383 0.020 1 87 19 19 ILE HB H 1.874 0.020 1 88 19 19 ILE HG12 H 0.429 0.020 1 89 19 19 ILE HG13 H 0.429 0.020 1 90 19 19 ILE HD1 H 0.678 0.020 1 91 19 19 ILE CA C 66.365 0.3 1 92 19 19 ILE CB C 37.362 0.3 1 93 19 19 ILE CD1 C 13.606 0.3 1 94 19 19 ILE N N 121.049 0.3 1 95 20 20 PHE H H 7.694 0.020 1 96 20 20 PHE CA C 60.456 0.3 1 97 20 20 PHE CB C 36.949 0.3 1 98 20 20 PHE N N 116.528 0.3 1 99 21 21 LYS H H 8.854 0.020 1 100 21 21 LYS CA C 59.860 0.3 1 101 21 21 LYS CB C 32.615 0.3 1 102 21 21 LYS N N 118.886 0.3 1 103 22 22 ALA H H 7.759 0.020 1 104 22 22 ALA HA H 3.892 0.020 1 105 22 22 ALA HB H 1.377 0.020 1 106 22 22 ALA CA C 54.562 0.3 1 107 22 22 ALA CB C 18.789 0.3 1 108 22 22 ALA N N 120.604 0.3 1 109 23 23 LEU H H 7.262 0.020 1 110 23 23 LEU HA H 3.947 0.020 1 111 23 23 LEU HB2 H 1.063 0.020 2 112 23 23 LEU HB3 H 1.245 0.020 2 113 23 23 LEU HG H 1.412 0.020 1 114 23 23 LEU HD1 H 0.025 0.020 1 115 23 23 LEU HD2 H 0.464 0.020 1 116 23 23 LEU CA C 54.906 0.3 1 117 23 23 LEU CB C 41.559 0.3 1 118 23 23 LEU CD1 C 25.306 0.3 1 119 23 23 LEU CD2 C 23.485 0.3 1 120 23 23 LEU N N 116.217 0.3 1 121 24 24 GLY H H 7.465 0.020 1 122 24 24 GLY CA C 47.063 0.3 1 123 24 24 GLY N N 104.699 0.3 1 124 25 25 ASP H H 8.182 0.020 1 125 25 25 ASP CA C 53.943 0.3 1 126 25 25 ASP CB C 45.427 0.3 1 127 25 25 ASP N N 123.078 0.3 1 128 26 26 TYR H H 8.946 0.020 1 129 26 26 TYR CA C 61.053 0.3 1 130 26 26 TYR CB C 38.947 0.3 1 131 26 26 TYR N N 128.457 0.3 1 132 27 27 ASN H H 8.252 0.020 1 133 27 27 ASN CA C 56.076 0.3 1 134 27 27 ASN CB C 37.499 0.3 1 135 27 27 ASN N N 116.295 0.3 1 136 28 28 ARG H H 8.691 0.020 1 137 28 28 ARG CA C 61.947 0.3 1 138 28 28 ARG CB C 30.158 0.3 1 139 28 28 ARG N N 119.418 0.3 1 140 29 29 ILE H H 8.318 0.020 1 141 29 29 ILE HA H 3.792 0.020 1 142 29 29 ILE HB H 2.276 0.020 1 143 29 29 ILE HG12 H 0.859 0.020 1 144 29 29 ILE HG13 H 0.859 0.020 1 145 29 29 ILE HD1 H 0.937 0.020 1 146 29 29 ILE CA C 62.130 0.3 1 147 29 29 ILE CB C 34.527 0.3 1 148 29 29 ILE CD1 C 11.819 0.3 1 149 29 29 ILE N N 121.034 0.3 1 150 30 30 ARG H H 8.107 0.020 1 151 30 30 ARG CA C 60.459 0.3 1 152 30 30 ARG CB C 30.826 0.3 1 153 30 30 ARG N N 120.110 0.3 1 154 31 31 ILE H H 7.885 0.020 1 155 31 31 ILE HA H 3.289 0.020 1 156 31 31 ILE HB H 1.794 0.020 1 157 31 31 ILE HG2 H 0.589 0.020 1 158 31 31 ILE HD1 H 0.581 0.020 1 159 31 31 ILE CA C 65.846 0.3 1 160 31 31 ILE CB C 38.050 0.3 1 161 31 31 ILE CG2 C 16.584 0.3 1 162 31 31 ILE CD1 C 14.558 0.3 1 163 31 31 ILE N N 120.324 0.3 1 164 32 32 MET H H 8.210 0.020 1 165 32 32 MET HA H 4.041 0.020 1 166 32 32 MET HB2 H 2.609 0.020 1 167 32 32 MET HB3 H 2.609 0.020 1 168 32 32 MET HG2 H 2.200 0.020 1 169 32 32 MET HG3 H 2.200 0.020 1 170 32 32 MET HE H 1.792 0.020 1 171 32 32 MET CA C 56.626 0.3 1 172 32 32 MET CB C 30.156 0.3 1 173 32 32 MET CG C 30.457 0.3 1 174 32 32 MET CE C 17.838 0.3 1 175 32 32 MET N N 117.324 0.3 1 176 33 33 GLU H H 8.990 0.020 1 177 33 33 GLU CA C 59.595 0.3 1 178 33 33 GLU CB C 28.057 0.3 1 179 33 33 GLU N N 119.389 0.3 1 180 34 34 ALA H H 7.854 0.020 1 181 34 34 ALA HA H 4.043 0.020 1 182 34 34 ALA HB H 1.457 0.020 1 183 34 34 ALA CA C 55.459 0.3 1 184 34 34 ALA CB C 16.810 0.3 1 185 34 34 ALA N N 123.553 0.3 1 186 35 35 LEU H H 7.974 0.020 1 187 35 35 LEU HA H 4.651 0.020 1 188 35 35 LEU HB2 H 1.177 0.020 2 189 35 35 LEU HB3 H 1.106 0.020 2 190 35 35 LEU HG H 1.867 0.020 1 191 35 35 LEU HD1 H 0.606 0.020 1 192 35 35 LEU HD2 H 0.901 0.020 1 193 35 35 LEU CA C 55.663 0.3 1 194 35 35 LEU CB C 41.972 0.3 1 195 35 35 LEU CG C 26.405 0.3 1 196 35 35 LEU CD1 C 26.944 0.3 1 197 35 35 LEU CD2 C 23.523 0.3 1 198 35 35 LEU N N 117.380 0.3 1 199 36 36 SER H H 8.030 0.020 1 200 36 36 SER CA C 60.479 0.3 1 201 36 36 SER CB C 62.268 0.3 1 202 36 36 SER N N 116.027 0.3 1 203 37 37 VAL H H 7.288 0.020 1 204 37 37 VAL HA H 3.926 0.020 1 205 37 37 VAL HB H 2.293 0.020 1 206 37 37 VAL HG1 H 0.920 0.020 1 207 37 37 VAL HG2 H 0.987 0.020 1 208 37 37 VAL CA C 64.332 0.3 1 209 37 37 VAL CB C 32.202 0.3 1 210 37 37 VAL CG1 C 21.220 0.3 1 211 37 37 VAL CG2 C 21.872 0.3 1 212 37 37 VAL N N 122.791 0.3 1 213 38 38 SER H H 7.569 0.020 1 214 38 38 SER CA C 57.314 0.3 1 215 38 38 SER CB C 65.158 0.3 1 216 38 38 SER N N 112.513 0.3 1 217 39 39 GLU H H 8.165 0.020 1 218 39 39 GLU CA C 56.420 0.3 1 219 39 39 GLU CB C 28.968 0.3 1 220 39 39 GLU N N 123.294 0.3 1 221 40 40 ALA H H 8.500 0.020 1 222 40 40 ALA HA H 4.060 0.020 1 223 40 40 ALA HB H 1.416 0.020 1 224 40 40 ALA CA C 51.851 0.3 1 225 40 40 ALA CB C 24.408 0.3 1 226 40 40 ALA N N 122.562 0.3 1 227 41 41 SER H H 8.488 0.020 1 228 41 41 SER CA C 55.938 0.3 1 229 41 41 SER CB C 65.433 0.3 1 230 41 41 SER N N 116.021 0.3 1 231 42 42 VAL H H 9.245 0.020 1 232 42 42 VAL HG1 H 0.885 0.020 1 233 42 42 VAL HG2 H 1.052 0.020 1 234 42 42 VAL CA C 67.015 0.3 1 235 42 42 VAL CB C 31.376 0.3 1 236 42 42 VAL CG1 C 21.131 0.3 1 237 42 42 VAL CG2 C 23.695 0.3 1 238 42 42 VAL N N 119.958 0.3 1 239 43 43 GLY H H 8.652 0.020 1 240 43 43 GLY CA C 46.925 0.3 1 241 43 43 GLY N N 107.859 0.3 1 242 44 44 HIS H H 7.887 0.020 1 243 44 44 HIS CA C 59.544 0.3 1 244 44 44 HIS CB C 30.792 0.3 1 245 44 44 HIS N N 122.337 0.3 1 246 45 45 ILE H H 8.234 0.020 1 247 45 45 ILE HA H 3.293 0.020 1 248 45 45 ILE HB H 1.761 0.020 1 249 45 45 ILE HG12 H 2.042 0.020 2 250 45 45 ILE HG2 H 0.758 0.020 1 251 45 45 ILE HD1 H 0.814 0.020 1 252 45 45 ILE CA C 64.803 0.3 1 253 45 45 ILE CB C 38.472 0.3 1 254 45 45 ILE CG1 C 28.294 0.3 1 255 45 45 ILE CG2 C 19.576 0.3 1 256 45 45 ILE CD1 C 13.776 0.3 1 257 45 45 ILE N N 119.322 0.3 1 258 46 46 SER H H 8.440 0.020 1 259 46 46 SER CA C 61.905 0.3 1 260 46 46 SER CB C 62.635 0.3 1 261 46 46 SER N N 113.327 0.3 1 262 47 47 HIS H H 7.783 0.020 1 263 47 47 HIS CA C 58.741 0.3 1 264 47 47 HIS CB C 29.251 0.3 1 265 47 47 HIS N N 118.364 0.3 1 266 48 48 GLN H H 8.200 0.020 1 267 48 48 GLN CA C 58.318 0.3 1 268 48 48 GLN CB C 28.938 0.3 1 269 48 48 GLN N N 118.198 0.3 1 270 49 49 LEU H H 7.874 0.020 1 271 49 49 LEU HA H 4.308 0.020 1 272 49 49 LEU HB2 H 1.473 0.020 2 273 49 49 LEU HB3 H 1.207 0.020 2 274 49 49 LEU HG H 1.680 0.020 1 275 49 49 LEU HD1 H 0.586 0.020 1 276 49 49 LEU HD2 H 0.691 0.020 1 277 49 49 LEU CA C 53.878 0.3 1 278 49 49 LEU CB C 41.857 0.3 1 279 49 49 LEU CG C 26.295 0.3 1 280 49 49 LEU CD1 C 27.075 0.3 1 281 49 49 LEU CD2 C 22.942 0.3 1 282 49 49 LEU N N 113.503 0.3 1 283 50 50 ASN H H 7.754 0.020 1 284 50 50 ASN CA C 54.012 0.3 1 285 50 50 ASN CB C 36.674 0.3 1 286 50 50 ASN N N 117.169 0.3 1 287 51 51 LEU H H 7.695 0.020 1 288 51 51 LEU HA H 4.735 0.020 1 289 51 51 LEU HB3 H 2.673 0.020 2 290 51 51 LEU HD1 H 0.628 0.020 1 291 51 51 LEU HD2 H 0.828 0.020 1 292 51 51 LEU CA C 52.085 0.3 1 293 51 51 LEU CB C 47.820 0.3 1 294 51 51 LEU CD1 C 25.234 0.3 1 295 51 51 LEU CD2 C 22.934 0.3 1 296 51 51 LEU N N 117.629 0.3 1 297 52 52 SER H H 8.802 0.020 1 298 52 52 SER CA C 57.452 0.3 1 299 52 52 SER CB C 63.782 0.3 1 300 52 52 SER N N 117.859 0.3 1 301 53 53 GLN H H 9.131 0.020 1 302 53 53 GLN CA C 60.210 0.3 1 303 53 53 GLN N N 123.162 0.3 1 304 55 55 ASN H H 7.566 0.020 1 305 55 55 ASN CA C 55.782 0.3 1 306 55 55 ASN CB C 38.807 0.3 1 307 55 55 ASN N N 122.029 0.3 1 308 56 56 VAL H H 8.333 0.020 1 309 56 56 VAL HA H 3.121 0.020 1 310 56 56 VAL HB H 1.991 0.020 1 311 56 56 VAL HG1 H 0.790 0.020 1 312 56 56 VAL HG2 H 0.829 0.020 1 313 56 56 VAL CA C 67.566 0.3 1 314 56 56 VAL CB C 31.147 0.3 1 315 56 56 VAL CG1 C 22.451 0.3 1 316 56 56 VAL CG2 C 24.905 0.3 1 317 56 56 VAL N N 118.417 0.3 1 318 57 57 SER H H 8.619 0.020 1 319 57 57 SER CA C 62.612 0.3 1 320 57 57 SER N N 113.606 0.3 1 321 58 58 HIS H H 7.784 0.020 1 322 58 58 HIS CA C 59.789 0.3 1 323 58 58 HIS CB C 30.207 0.3 1 324 58 58 HIS N N 120.926 0.3 1 325 59 59 GLN H H 8.226 0.020 1 326 59 59 GLN CA C 57.177 0.3 1 327 59 59 GLN CB C 27.592 0.3 1 328 59 59 GLN N N 116.564 0.3 1 329 60 60 LEU H H 8.541 0.020 1 330 60 60 LEU HA H 3.720 0.020 1 331 60 60 LEU HB2 H 1.540 0.020 2 332 60 60 LEU HB3 H 1.407 0.020 2 333 60 60 LEU HG H 0.786 0.020 1 334 60 60 LEU HD1 H -0.163 0.020 1 335 60 60 LEU HD2 H 0.348 0.020 1 336 60 60 LEU CA C 57.409 0.3 1 337 60 60 LEU CB C 40.610 0.3 1 338 60 60 LEU CD1 C 26.095 0.3 1 339 60 60 LEU CD2 C 22.818 0.3 1 340 60 60 LEU N N 117.868 0.3 1 341 61 61 LYS H H 7.702 0.020 1 342 61 61 LYS CA C 59.860 0.3 1 343 61 61 LYS CB C 31.789 0.3 1 344 61 61 LYS N N 120.027 0.3 1 345 62 62 LEU H H 7.277 0.020 1 346 62 62 LEU HA H 4.032 0.020 1 347 62 62 LEU HB2 H 1.639 0.020 2 348 62 62 LEU HB3 H 1.709 0.020 2 349 62 62 LEU HG H 1.490 0.020 1 350 62 62 LEU HD1 H 0.811 0.020 1 351 62 62 LEU HD2 H 0.777 0.020 1 352 62 62 LEU CA C 57.972 0.3 1 353 62 62 LEU CB C 41.234 0.3 1 354 62 62 LEU CG C 27.038 0.3 1 355 62 62 LEU CD1 C 24.700 0.3 1 356 62 62 LEU CD2 C 23.564 0.3 1 357 62 62 LEU N N 121.798 0.3 1 358 63 63 LEU H H 8.232 0.020 1 359 63 63 LEU HA H 3.848 0.020 1 360 63 63 LEU HB2 H 1.790 0.020 1 361 63 63 LEU HB3 H 1.790 0.020 1 362 63 63 LEU HG H 1.267 0.020 1 363 63 63 LEU HD1 H 0.697 0.020 1 364 63 63 LEU HD2 H 0.784 0.020 1 365 63 63 LEU CA C 57.493 0.3 1 366 63 63 LEU CB C 42.247 0.3 1 367 63 63 LEU CG C 26.974 0.3 1 368 63 63 LEU CD1 C 24.351 0.3 1 369 63 63 LEU CD2 C 22.938 0.3 1 370 63 63 LEU N N 119.224 0.3 1 371 64 64 LYS H H 8.898 0.020 1 372 64 64 LYS CA C 58.828 0.3 1 373 64 64 LYS CB C 32.408 0.3 1 374 64 64 LYS N N 122.790 0.3 1 375 65 65 SER H H 7.936 0.020 1 376 65 65 SER CA C 61.649 0.3 1 377 65 65 SER CB C 62.543 0.3 1 378 65 65 SER N N 118.137 0.3 1 379 66 66 VAL H H 6.683 0.020 1 380 66 66 VAL HA H 4.393 0.020 1 381 66 66 VAL HB H 2.382 0.020 1 382 66 66 VAL HG1 H 0.881 0.020 1 383 66 66 VAL HG2 H 0.867 0.020 1 384 66 66 VAL CA C 60.204 0.3 1 385 66 66 VAL CB C 30.275 0.3 1 386 66 66 VAL CG1 C 21.812 0.3 1 387 66 66 VAL CG2 C 19.768 0.3 1 388 66 66 VAL N N 110.868 0.3 1 389 67 67 HIS H H 7.898 0.020 1 390 67 67 HIS CA C 56.489 0.3 1 391 67 67 HIS CB C 25.390 0.3 1 392 67 67 HIS N N 113.261 0.3 1 393 68 68 LEU H H 8.479 0.020 1 394 68 68 LEU HA H 4.681 0.020 1 395 68 68 LEU HB2 H 1.687 0.020 1 396 68 68 LEU HB3 H 1.687 0.020 1 397 68 68 LEU HG H 1.576 0.020 1 398 68 68 LEU HD1 H 0.814 0.020 1 399 68 68 LEU HD2 H 0.774 0.020 1 400 68 68 LEU CA C 55.594 0.3 1 401 68 68 LEU CB C 42.362 0.3 1 402 68 68 LEU CG C 27.120 0.3 1 403 68 68 LEU CD1 C 26.733 0.3 1 404 68 68 LEU CD2 C 23.625 0.3 1 405 68 68 LEU N N 115.461 0.3 1 406 69 69 VAL H H 7.024 0.020 1 407 69 69 VAL HA H 5.094 0.020 1 408 69 69 VAL HB H 2.093 0.020 1 409 69 69 VAL HG1 H 0.794 0.020 1 410 69 69 VAL HG2 H 0.672 0.020 1 411 69 69 VAL CA C 57.658 0.3 1 412 69 69 VAL CB C 35.711 0.3 1 413 69 69 VAL CG1 C 22.904 0.3 1 414 69 69 VAL CG2 C 19.912 0.3 1 415 69 69 VAL N N 110.775 0.3 1 416 70 70 LYS H H 9.187 0.020 1 417 70 70 LYS CA C 54.012 0.3 1 418 70 70 LYS CB C 35.801 0.3 1 419 70 70 LYS N N 120.923 0.3 1 420 71 71 ALA H H 8.321 0.020 1 421 71 71 ALA HA H 3.521 0.020 1 422 71 71 ALA HB H 0.552 0.020 1 423 71 71 ALA CA C 49.887 0.3 1 424 71 71 ALA CB C 22.434 0.3 1 425 71 71 ALA N N 120.827 0.3 1 426 72 72 LYS H H 8.437 0.020 1 427 72 72 LYS CA C 53.943 0.3 1 428 72 72 LYS CB C 35.485 0.3 1 429 72 72 LYS N N 120.276 0.3 1 430 73 73 ARG H H 8.539 0.020 1 431 73 73 ARG CA C 55.732 0.3 1 432 73 73 ARG CB C 30.551 0.3 1 433 73 73 ARG N N 124.436 0.3 1 434 74 74 GLN H H 8.501 0.020 1 435 74 74 GLN CA C 54.906 0.3 1 436 74 74 GLN CB C 30.207 0.3 1 437 74 74 GLN N N 127.515 0.3 1 438 77 77 SER H H 7.896 0.020 1 439 77 77 SER CA C 57.314 0.3 1 440 77 77 SER CB C 65.226 0.3 1 441 77 77 SER N N 115.072 0.3 1 442 78 78 MET H H 8.244 0.020 1 443 78 78 MET HA H 4.888 0.020 1 444 78 78 MET HB2 H 1.939 0.020 2 445 78 78 MET HB3 H 1.604 0.020 2 446 78 78 MET HG2 H 2.323 0.020 1 447 78 78 MET HG3 H 2.323 0.020 1 448 78 78 MET HE H 1.818 0.020 1 449 78 78 MET CA C 53.530 0.3 1 450 78 78 MET CB C 32.821 0.3 1 451 78 78 MET CG C 31.596 0.3 1 452 78 78 MET CE C 16.540 0.3 1 453 78 78 MET N N 121.810 0.3 1 454 79 79 ILE H H 8.845 0.020 1 455 79 79 ILE HA H 4.156 0.020 1 456 79 79 ILE HB H 1.673 0.020 1 457 79 79 ILE HG12 H 1.207 0.020 1 458 79 79 ILE HG13 H 1.207 0.020 1 459 79 79 ILE HG2 H 0.695 0.020 1 460 79 79 ILE HD1 H 0.646 0.020 1 461 79 79 ILE CA C 58.661 0.3 1 462 79 79 ILE CB C 38.531 0.3 1 463 79 79 ILE CG1 C 26.469 0.3 1 464 79 79 ILE CG2 C 17.793 0.3 1 465 79 79 ILE CD1 C 10.851 0.3 1 466 79 79 ILE N N 124.795 0.3 1 467 80 80 TYR H H 8.817 0.020 1 468 80 80 TYR CA C 57.521 0.3 1 469 80 80 TYR CB C 41.421 0.3 1 470 80 80 TYR N N 128.036 0.3 1 471 81 81 SER H H 8.622 0.020 1 472 81 81 SER CA C 55.938 0.3 1 473 81 81 SER CB C 66.396 0.3 1 474 81 81 SER N N 108.860 0.3 1 475 82 82 LEU H H 9.022 0.020 1 476 82 82 LEU HA H 4.385 0.020 1 477 82 82 LEU HB2 H 1.826 0.020 1 478 82 82 LEU HB3 H 1.826 0.020 1 479 82 82 LEU HD1 H 0.766 0.020 1 480 82 82 LEU HD2 H 0.866 0.020 1 481 82 82 LEU CA C 55.627 0.3 1 482 82 82 LEU CB C 41.146 0.3 1 483 82 82 LEU CD1 C 25.666 0.3 1 484 82 82 LEU CD2 C 23.284 0.3 1 485 82 82 LEU N N 119.402 0.3 1 486 83 83 ASP H H 7.730 0.020 1 487 83 83 ASP CA C 59.845 0.3 1 488 83 83 ASP CB C 46.031 0.3 1 489 83 83 ASP N N 120.243 0.3 1 490 84 84 ASP H H 6.788 0.020 1 491 84 84 ASP CA C 52.164 0.3 1 492 84 84 ASP CB C 39.049 0.3 1 493 84 84 ASP N N 106.357 0.3 1 494 85 85 ILE H H 8.046 0.020 1 495 85 85 ILE HD1 H 0.834 0.020 1 496 85 85 ILE CA C 61.989 0.3 1 497 85 85 ILE CB C 38.388 0.3 1 498 85 85 ILE CD1 C 13.580 0.3 1 499 85 85 ILE N N 116.033 0.3 1 500 86 86 HIS H H 7.624 0.020 1 501 86 86 HIS CA C 58.828 0.3 1 502 86 86 HIS CB C 30.757 0.3 1 503 86 86 HIS N N 123.340 0.3 1 504 87 87 VAL H H 7.191 0.020 1 505 87 87 VAL HA H 3.336 0.020 1 506 87 87 VAL HB H 2.161 0.020 1 507 87 87 VAL HG1 H 1.127 0.020 1 508 87 87 VAL HG2 H 0.709 0.020 1 509 87 87 VAL CA C 65.708 0.3 1 510 87 87 VAL CB C 31.927 0.3 1 511 87 87 VAL CG1 C 22.374 0.3 1 512 87 87 VAL CG2 C 21.667 0.3 1 513 87 87 VAL N N 116.833 0.3 1 514 88 88 ALA H H 7.315 0.020 1 515 88 88 ALA HA H 3.824 0.020 1 516 88 88 ALA HB H 1.449 0.020 1 517 88 88 ALA CA C 55.181 0.3 1 518 88 88 ALA CB C 18.397 0.3 1 519 88 88 ALA N N 119.447 0.3 1 520 89 89 THR H H 8.511 0.020 1 521 89 89 THR CA C 66.671 0.3 1 522 89 89 THR CB C 68.185 0.3 1 523 89 89 THR N N 113.898 0.3 1 524 90 90 MET H H 8.359 0.020 1 525 90 90 MET HA H 3.769 0.020 1 526 90 90 MET HB2 H 2.367 0.020 2 527 90 90 MET HB3 H 2.173 0.020 2 528 90 90 MET HG2 H 2.725 0.020 1 529 90 90 MET HE H 1.694 0.020 1 530 90 90 MET CA C 60.823 0.3 1 531 90 90 MET CB C 34.202 0.3 1 532 90 90 MET CG C 31.075 0.3 1 533 90 90 MET CE C 16.323 0.3 1 534 90 90 MET N N 121.249 0.3 1 535 91 91 LEU H H 7.686 0.020 1 536 91 91 LEU HA H 4.164 0.020 1 537 91 91 LEU HB2 H 1.843 0.020 2 538 91 91 LEU HB3 H 1.500 0.020 2 539 91 91 LEU HG H 1.745 0.020 1 540 91 91 LEU HD1 H 0.921 0.020 1 541 91 91 LEU HD2 H 0.815 0.020 1 542 91 91 LEU CA C 57.909 0.3 1 543 91 91 LEU CB C 42.234 0.3 1 544 91 91 LEU CD1 C 23.925 0.3 1 545 91 91 LEU CD2 C 25.249 0.3 1 546 91 91 LEU N N 116.654 0.3 1 547 92 92 LYS H H 8.061 0.020 1 548 92 92 LYS CA C 59.378 0.3 1 549 92 92 LYS CB C 31.995 0.3 1 550 92 92 LYS N N 117.428 0.3 1 551 93 93 GLN H H 8.401 0.020 1 552 93 93 GLN CA C 58.071 0.3 1 553 93 93 GLN CB C 28.624 0.3 1 554 93 93 GLN N N 114.823 0.3 1 555 94 94 ALA H H 7.613 0.020 1 556 94 94 ALA HA H 3.853 0.020 1 557 94 94 ALA HB H 1.480 0.020 1 558 94 94 ALA CA C 55.869 0.3 1 559 94 94 ALA CB C 19.341 0.3 1 560 94 94 ALA N N 121.535 0.3 1 561 95 95 ILE H H 8.041 0.020 1 562 95 95 ILE HA H 3.173 0.020 1 563 95 95 ILE HB H 1.776 0.020 1 564 95 95 ILE HG2 H 0.746 0.020 1 565 95 95 ILE HD1 H 0.744 0.020 1 566 95 95 ILE CA C 65.433 0.3 1 567 95 95 ILE CB C 37.775 0.3 1 568 95 95 ILE CG1 C 30.206 0.3 1 569 95 95 ILE CG2 C 17.083 0.3 1 570 95 95 ILE CD1 C 13.502 0.3 1 571 95 95 ILE N N 118.429 0.3 1 572 96 96 HIS H H 8.285 0.020 1 573 96 96 HIS CA C 58.277 0.3 1 574 96 96 HIS CB C 29.519 0.3 1 575 96 96 HIS N N 116.436 0.3 1 576 97 97 HIS H H 8.086 0.020 1 577 97 97 HIS CA C 57.865 0.3 1 578 97 97 HIS CB C 30.207 0.3 1 579 97 97 HIS N N 116.764 0.3 1 580 98 98 ALA H H 8.250 0.020 1 581 98 98 ALA HA H 3.779 0.020 1 582 98 98 ALA HB H 1.352 0.020 1 583 98 98 ALA CA C 53.255 0.3 1 584 98 98 ALA CB C 19.634 0.3 1 585 98 98 ALA N N 119.375 0.3 1 586 99 99 ASN H H 7.313 0.020 1 587 99 99 ASN CA C 52.842 0.3 1 588 99 99 ASN CB C 39.701 0.3 1 589 99 99 ASN N N 114.246 0.3 1 590 100 100 HIS H H 7.126 0.020 1 591 100 100 HIS CA C 54.287 0.3 1 592 100 100 HIS CB C 27.042 0.3 1 593 100 100 HIS N N 117.154 0.3 1 594 102 102 LYS H H 8.427 0.020 1 595 102 102 LYS CA C 55.151 0.3 1 596 102 102 LYS CB C 32.639 0.3 1 597 102 102 LYS N N 122.122 0.3 1 598 103 103 GLU H H 8.482 0.020 1 599 103 103 GLU CA C 56.076 0.3 1 600 103 103 GLU CB C 30.151 0.3 1 601 103 103 GLU N N 121.851 0.3 1 602 104 104 SER H H 8.360 0.020 1 603 104 104 SER CA C 58.415 0.3 1 604 104 104 SER CB C 63.644 0.3 1 605 104 104 SER N N 116.806 0.3 1 606 105 105 GLY H H 8.336 0.020 1 607 105 105 GLY CA C 45.136 0.3 1 608 105 105 GLY N N 111.070 0.3 1 609 106 106 LEU H H 7.670 0.020 1 610 106 106 LEU HD1 H 0.865 0.020 1 611 106 106 LEU HD2 H 0.832 0.020 1 612 106 106 LEU CA C 56.282 0.3 1 613 106 106 LEU CB C 43.141 0.3 1 614 106 106 LEU CD1 C 25.239 0.3 1 615 106 106 LEU CD2 C 23.521 0.3 1 616 106 106 LEU N N 127.042 0.3 1 stop_ save_ save_S2_25C _Saveframe_category S2_parameters _Details . loop_ _Software_label $SPARKY stop_ 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 8 ILE CD1 . 0.320 0.0134 . . . . . . . . . . . . 13 LEU CD1 . 0.821 0.0201 . . . . . . . . . . . . 13 LEU CD2 . 0.564 0.0344 . . . . . . . . . . . . 16 VAL CG1 . 0.604 0.0217 . . . . . . . . . . . . 16 VAL CG2 . 0.602 0.0245 . . . . . . . . . . . . 19 ILE CD1 . 0.520 0.0059 . . . . . . . . . . . . 22 ALA CB . 0.873 0.0166 . . . . . . . . . . . . 23 LEU CD1 . 0.709 0.0520 . . . . . . . . . . . . 23 LEU CD2 . 0.570 0.0424 . . . . . . . . . . . . 29 ILE CD1 . 0.434 0.0088 . . . . . . . . . . . . 31 ILE CD1 . 0.789 0.0074 . . . . . . . . . . . . 32 MET CE . 0.525 0.0210 . . . . . . . . . . . . 34 ALA CB . 0.951 0.0133 . . . . . . . . . . . . 35 LEU CD1 . 0.782 0.0280 . . . . . . . . . . . . 35 LEU CD2 . 0.722 0.0206 . . . . . . . . . . . . 37 VAL CG1 . 0.764 0.0130 . . . . . . . . . . . . 37 VAL CG2 . 0.737 0.0163 . . . . . . . . . . . . 40 ALA CB . 0.850 0.0177 . . . . . . . . . . . . 42 VAL CG1 . 0.507 0.0107 . . . . . . . . . . . . 42 VAL CG2 . 0.502 0.0128 . . . . . . . . . . . . 45 ILE CD1 . 0.756 0.0078 . . . . . . . . . . . . 49 LEU CD1 . 0.652 0.0153 . . . . . . . . . . . . 49 LEU CD2 . 0.597 0.0311 . . . . . . . . . . . . 51 LEU CD1 . 0.669 0.0150 . . . . . . . . . . . . 51 LEU CD2 . 0.652 0.0105 . . . . . . . . . . . . 56 VAL CG1 . 0.685 0.0264 . . . . . . . . . . . . 56 VAL CG2 . 0.839 0.0239 . . . . . . . . . . . . 60 LEU CD1 . 0.802 0.0324 . . . . . . . . . . . . 60 LEU CD2 . 0.621 0.0229 . . . . . . . . . . . . 62 LEU CD1 . 0.148 0.0059 . . . . . . . . . . . . 62 LEU CD2 . 0.109 0.0052 . . . . . . . . . . . . 63 LEU CD1 . 0.799 0.0282 . . . . . . . . . . . . 63 LEU CD2 . 0.766 0.0274 . . . . . . . . . . . . 66 VAL CG1 . 0.570 0.0138 . . . . . . . . . . . . 66 VAL CG2 . 0.453 0.0502 . . . . . . . . . . . . 68 LEU CD1 . 0.802 0.0612 . . . . . . . . . . . . 68 LEU CD2 . 0.681 0.0415 . . . . . . . . . . . . 69 VAL CG1 . 0.855 0.0307 . . . . . . . . . . . . 69 VAL CG2 . 0.830 0.0568 . . . . . . . . . . . . 71 ALA CB . 0.671 0.0175 . . . . . . . . . . . . 78 MET CE . 0.151 0.0020 . . . . . . . . . . . . 79 ILE CD1 . 0.363 0.0031 . . . . . . . . . . . . 82 LEU CD1 . 0.688 0.0159 . . . . . . . . . . . . 82 LEU CD2 . 0.505 0.0237 . . . . . . . . . . . . 85 ILE CD1 . 0.291 0.0019 . . . . . . . . . . . . 87 VAL CG1 . 0.703 0.0543 . . . . . . . . . . . . 87 VAL CG2 . 0.810 0.0782 . . . . . . . . . . . . 88 ALA CB . 0.954 0.0128 . . . . . . . . . . . . 90 MET CE . 0.142 0.0037 . . . . . . . . . . . . 91 LEU CD1 . 0.293 0.0184 . . . . . . . . . . . . 91 LEU CD2 . 0.304 0.0200 . . . . . . . . . . . . 94 ALA CB . 0.103 0.0029 . . . . . . . . . . . . 95 ILE CD1 . 0.674 0.0113 . . . . . . . . . . . . 98 ALA CB . 0.837 0.0406 . . . . . . . . . . . . 106 LEU CD1 . 0.051 0.0026 . . . . . . . . . . . . 106 LEU CD2 . 0.039 0.0021 . . . . . . . . . . . . stop_ _Tau_s_value_units . save_ save_S2_30C _Saveframe_category S2_parameters _Details . loop_ _Software_label $SPARKY stop_ 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 8 ILE CD1 . 0.236 0.0197 . . . . . . . . . . . . 13 LEU CD1 . 0.709 0.0204 . . . . . . . . . . . . 13 LEU CD2 . 0.515 0.0533 . . . . . . . . . . . . 16 VAL CG1 . 0.720 0.0331 . . . . . . . . . . . . 16 VAL CG2 . 0.612 0.0296 . . . . . . . . . . . . 19 ILE CD1 . 0.520 0.0079 . . . . . . . . . . . . 22 ALA CB . 0.921 0.0235 . . . . . . . . . . . . 23 LEU CD1 . 0.702 0.0613 . . . . . . . . . . . . 23 LEU CD2 . 0.512 0.0494 . . . . . . . . . . . . 29 ILE CD1 . 0.426 0.0142 . . . . . . . . . . . . 31 ILE CD1 . 0.830 0.0103 . . . . . . . . . . . . 32 MET CE . 0.538 0.0276 . . . . . . . . . . . . 34 ALA CB . 0.955 0.0172 . . . . . . . . . . . . 35 LEU CD1 . 0.744 0.0346 . . . . . . . . . . . . 35 LEU CD2 . 0.752 0.0250 . . . . . . . . . . . . 37 VAL CG1 . 0.734 0.0186 . . . . . . . . . . . . 37 VAL CG2 . 0.675 0.0195 . . . . . . . . . . . . 40 ALA CB . 0.820 0.0171 . . . . . . . . . . . . 42 VAL CG1 . 0.514 0.0135 . . . . . . . . . . . . 42 VAL CG2 . 0.524 0.0171 . . . . . . . . . . . . 45 ILE CD1 . 0.764 0.0119 . . . . . . . . . . . . 49 LEU CD1 . 0.550 0.0217 . . . . . . . . . . . . 49 LEU CD2 . 0.618 0.0350 . . . . . . . . . . . . 51 LEU CD1 . 0.666 0.0196 . . . . . . . . . . . . 51 LEU CD2 . 0.636 0.0093 . . . . . . . . . . . . 56 VAL CG1 . 0.736 0.0298 . . . . . . . . . . . . 56 VAL CG2 . 0.798 0.0288 . . . . . . . . . . . . 60 LEU CD1 . 0.675 0.0311 . . . . . . . . . . . . 60 LEU CD2 . 0.698 0.0269 . . . . . . . . . . . . 62 LEU CD1 . 0.177 0.0095 . . . . . . . . . . . . 62 LEU CD2 . 0.119 0.0065 . . . . . . . . . . . . 63 LEU CD1 . 0.855 0.0363 . . . . . . . . . . . . 63 LEU CD2 . 0.772 0.0335 . . . . . . . . . . . . 66 VAL CG1 . 0.552 0.0172 . . . . . . . . . . . . 66 VAL CG2 . 0.511 0.0638 . . . . . . . . . . . . 68 LEU CD1 . 0.646 0.0489 . . . . . . . . . . . . 68 LEU CD2 . 0.595 0.0403 . . . . . . . . . . . . 69 VAL CG1 . 0.876 0.0416 . . . . . . . . . . . . 69 VAL CG2 . 0.920 0.0667 . . . . . . . . . . . . 71 ALA CB . 0.641 0.0160 . . . . . . . . . . . . 78 MET CE . 0.144 0.0030 . . . . . . . . . . . . 79 ILE CD1 . 0.308 0.0032 . . . . . . . . . . . . 82 LEU CD1 . 0.643 0.0234 . . . . . . . . . . . . 82 LEU CD2 . 0.551 0.0185 . . . . . . . . . . . . 85 ILE CD1 . 0.305 0.0026 . . . . . . . . . . . . 87 VAL CG1 . 0.873 0.0854 . . . . . . . . . . . . 87 VAL CG2 . 0.745 0.0811 . . . . . . . . . . . . 88 ALA CB . 0.930 0.0151 . . . . . . . . . . . . 90 MET CE . 0.138 0.0045 . . . . . . . . . . . . 91 LEU CD1 . 0.221 0.0210 . . . . . . . . . . . . 91 LEU CD2 . 0.427 0.0369 . . . . . . . . . . . . 94 ALA CB . 0.100 0.0036 . . . . . . . . . . . . 95 ILE CD1 . 0.643 0.0159 . . . . . . . . . . . . 98 ALA CB . 0.941 0.0652 . . . . . . . . . . . . 106 LEU CD1 . 0.050 0.0031 . . . . . . . . . . . . 106 LEU CD2 . 0.036 0.0027 . . . . . . . . . . . . stop_ _Tau_s_value_units . save_ save_S2_35C _Saveframe_category S2_parameters _Details . loop_ _Software_label $SPARKY stop_ 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 8 ILE CD1 . 0.288 0.0247 . . . . . . . . . . . . 13 LEU CD1 . 0.697 0.0222 . . . . . . . . . . . . 13 LEU CD2 . 0.350 0.0529 . . . . . . . . . . . . 16 VAL CG1 . 0.580 0.0225 . . . . . . . . . . . . 16 VAL CG2 . 0.539 0.0286 . . . . . . . . . . . . 19 ILE CD1 . 0.505 0.0067 . . . . . . . . . . . . 22 ALA CB . 0.857 0.0178 . . . . . . . . . . . . 23 LEU CD1 . 0.697 0.0616 . . . . . . . . . . . . 23 LEU CD2 . 0.647 0.0487 . . . . . . . . . . . . 29 ILE CD1 . 0.380 0.0159 . . . . . . . . . . . . 31 ILE CD1 . 0.805 0.0114 . . . . . . . . . . . . 32 MET CE . 0.522 0.0176 . . . . . . . . . . . . 34 ALA CB . 0.900 0.0170 . . . . . . . . . . . . 35 LEU CD1 . 0.704 0.0333 . . . . . . . . . . . . 35 LEU CD2 . 0.756 0.0240 . . . . . . . . . . . . 37 VAL CG1 . 0.684 0.0270 . . . . . . . . . . . . 37 VAL CG2 . 0.682 0.0258 . . . . . . . . . . . . 40 ALA CB . 0.796 0.0171 . . . . . . . . . . . . 42 VAL CG1 . 0.489 0.0121 . . . . . . . . . . . . 42 VAL CG2 . 0.523 0.0189 . . . . . . . . . . . . 45 ILE CD1 . 0.757 0.0117 . . . . . . . . . . . . 49 LEU CD1 . 0.645 0.0181 . . . . . . . . . . . . 49 LEU CD2 . 0.554 0.0111 . . . . . . . . . . . . 51 LEU CD1 . 0.630 0.0153 . . . . . . . . . . . . 51 LEU CD2 . 0.554 0.0092 . . . . . . . . . . . . 56 VAL CG1 . 0.658 0.0264 . . . . . . . . . . . . 56 VAL CG2 . 0.804 0.0294 . . . . . . . . . . . . 60 LEU CD1 . 0.665 0.0270 . . . . . . . . . . . . 60 LEU CD2 . 0.671 0.0239 . . . . . . . . . . . . 62 LEU CD1 . 0.133 0.0076 . . . . . . . . . . . . 62 LEU CD2 . 0.100 0.0061 . . . . . . . . . . . . 63 LEU CD1 . 0.718 0.0223 . . . . . . . . . . . . 63 LEU CD2 . 0.723 0.0246 . . . . . . . . . . . . 66 VAL CG1 . 0.542 0.0165 . . . . . . . . . . . . 66 VAL CG2 . 0.477 0.0475 . . . . . . . . . . . . 68 LEU CD1 . 0.819 0.0532 . . . . . . . . . . . . 68 LEU CD2 . 0.626 0.0387 . . . . . . . . . . . . 69 VAL CG1 . 0.855 0.0310 . . . . . . . . . . . . 69 VAL CG2 . 0.724 0.0448 . . . . . . . . . . . . 71 ALA CB . 0.640 0.0156 . . . . . . . . . . . . 78 MET CE . 0.133 0.0033 . . . . . . . . . . . . 79 ILE CD1 . 0.296 0.0030 . . . . . . . . . . . . 82 LEU CD1 . 0.651 0.0205 . . . . . . . . . . . . 82 LEU CD2 . 0.535 0.0142 . . . . . . . . . . . . 85 ILE CD1 . 0.292 0.0025 . . . . . . . . . . . . 87 VAL CG1 . 0.675 0.0489 . . . . . . . . . . . . 87 VAL CG2 . 0.734 0.0843 . . . . . . . . . . . . 88 ALA CB . 0.903 0.0158 . . . . . . . . . . . . 90 MET CE . 0.130 0.0061 . . . . . . . . . . . . 91 LEU CD1 . 0.263 0.0377 . . . . . . . . . . . . 91 LEU CD2 . 0.229 0.0396 . . . . . . . . . . . . 94 ALA CB . 0.087 0.0066 . . . . . . . . . . . . 95 ILE CD1 . 0.676 0.0203 . . . . . . . . . . . . 98 ALA CB . 0.803 0.0472 . . . . . . . . . . . . 106 LEU CD1 . 0.035 0.0036 . . . . . . . . . . . . 106 LEU CD2 . 0.034 0.0032 . . . . . . . . . . . . stop_ _Tau_s_value_units . save_ save_S2_40C _Saveframe_category S2_parameters _Details . loop_ _Software_label $SPARKY stop_ 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 8 ILE CD1 . 0.229 0.0084 . . . . . . . . . . . . 13 LEU CD1 . 0.673 0.0163 . . . . . . . . . . . . 13 LEU CD2 . 0.410 0.0247 . . . . . . . . . . . . 16 VAL CG1 . 0.722 0.0513 . . . . . . . . . . . . 16 VAL CG2 . 0.559 0.0328 . . . . . . . . . . . . 19 ILE CD1 . 0.504 0.0091 . . . . . . . . . . . . 22 ALA CB . 0.917 0.0165 . . . . . . . . . . . . 23 LEU CD1 . 0.570 0.0405 . . . . . . . . . . . . 23 LEU CD2 . 0.640 0.0350 . . . . . . . . . . . . 29 ILE CD1 . 0.369 0.0115 . . . . . . . . . . . . 31 ILE CD1 . 0.793 0.0094 . . . . . . . . . . . . 32 MET CE . 0.495 0.0218 . . . . . . . . . . . . 34 ALA CB . 0.948 0.0137 . . . . . . . . . . . . 35 LEU CD1 . 0.703 0.0266 . . . . . . . . . . . . 35 LEU CD2 . 0.849 0.0300 . . . . . . . . . . . . 37 VAL CG1 . 0.727 0.0149 . . . . . . . . . . . . 37 VAL CG2 . 0.630 0.0202 . . . . . . . . . . . . 40 ALA CB . 0.829 0.0182 . . . . . . . . . . . . 42 VAL CG1 . 0.544 0.0135 . . . . . . . . . . . . 42 VAL CG2 . 0.551 0.0149 . . . . . . . . . . . . 45 ILE CD1 . 0.750 0.0099 . . . . . . . . . . . . 49 LEU CD1 . 0.574 0.0197 . . . . . . . . . . . . 49 LEU CD2 . 0.521 0.0331 . . . . . . . . . . . . 51 LEU CD1 . 0.640 0.0175 . . . . . . . . . . . . 51 LEU CD2 . 0.637 0.0110 . . . . . . . . . . . . 56 VAL CG1 . 0.717 0.0268 . . . . . . . . . . . . 56 VAL CG2 . 0.857 0.0242 . . . . . . . . . . . . 60 LEU CD1 . 0.736 0.0267 . . . . . . . . . . . . 60 LEU CD2 . 0.703 0.0221 . . . . . . . . . . . . 62 LEU CD1 . 0.113 0.0073 . . . . . . . . . . . . 62 LEU CD2 . 0.110 0.0065 . . . . . . . . . . . . 63 LEU CD1 . 0.876 0.0326 . . . . . . . . . . . . 63 LEU CD2 . 0.712 0.0225 . . . . . . . . . . . . 66 VAL CG1 . 0.584 0.0170 . . . . . . . . . . . . 66 VAL CG2 . 0.663 0.0402 . . . . . . . . . . . . 68 LEU CD1 . 0.750 0.0449 . . . . . . . . . . . . 68 LEU CD2 . 0.576 0.0304 . . . . . . . . . . . . 69 VAL CG1 . 0.926 0.0241 . . . . . . . . . . . . 69 VAL CG2 . 0.684 0.0305 . . . . . . . . . . . . 71 ALA CB . 0.688 0.0141 . . . . . . . . . . . . 78 MET CE . 0.154 0.0042 . . . . . . . . . . . . 79 ILE CD1 . 0.291 0.0046 . . . . . . . . . . . . 82 LEU CD1 . 0.635 0.0186 . . . . . . . . . . . . 82 LEU CD2 . 0.563 0.0173 . . . . . . . . . . . . 85 ILE CD1 . 0.308 0.0034 . . . . . . . . . . . . 87 VAL CG1 . 0.615 0.0369 . . . . . . . . . . . . 87 VAL CG2 . 0.840 0.0507 . . . . . . . . . . . . 88 ALA CB . 0.922 0.0124 . . . . . . . . . . . . 90 MET CE . 0.134 0.0048 . . . . . . . . . . . . 91 LEU CD1 . 0.258 0.0213 . . . . . . . . . . . . 91 LEU CD2 . 0.264 0.0227 . . . . . . . . . . . . 94 ALA CB . 0.124 0.0045 . . . . . . . . . . . . 95 ILE CD1 . 0.627 0.0115 . . . . . . . . . . . . 98 ALA CB . 0.962 0.0390 . . . . . . . . . . . . 106 LEU CD1 . 0.046 0.0046 . . . . . . . . . . . . 106 LEU CD2 . 0.031 0.0035 . . . . . . . . . . . . stop_ _Tau_s_value_units . save_