data_27455 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; side-chain methyl order parameters for apo CzrA L34A mutant at 25C-40C ; _BMRB_accession_number 27455 _BMRB_flat_file_name bmr27455.str _Entry_type original _Submission_date 2018-04-19 _Accession_date 2018-04-19 _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" 261 "13C chemical shifts" 266 "15N chemical shifts" 100 "order parameters" 228 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' 27459 'side-chain methyl order parameters for Zn(II)-bound 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 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_ #################### # 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' 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' 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' 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 . . 'Keller, Wuethrich' . . stop_ loop_ _Task 'chemical shift assignment' '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 2 2 ALA HB H 1.483 0.020 1 2 2 2 ALA CB C 19.196 0.3 1 3 4 4 GLN H H 8.349 0.020 1 4 4 4 GLN CA C 55.427 0.3 1 5 4 4 GLN CB C 29.827 0.3 1 6 4 4 GLN N N 120.890 0.3 1 7 5 5 TYR H H 8.223 0.020 1 8 5 5 TYR CA C 57.658 0.3 1 9 5 5 TYR CB C 38.459 0.3 1 10 5 5 TYR N N 121.366 0.3 1 11 6 6 SER H H 7.968 0.020 1 12 6 6 SER CA C 57.814 0.3 1 13 6 6 SER CB C 63.810 0.3 1 14 6 6 SER N N 117.714 0.3 1 15 7 7 GLU H H 8.280 0.020 1 16 7 7 GLU CA C 56.484 0.3 1 17 7 7 GLU CB C 30.120 0.3 1 18 7 7 GLU N N 122.794 0.3 1 19 8 8 ILE H H 8.115 0.020 1 20 8 8 ILE HA H 4.066 0.020 1 21 8 8 ILE HB H 1.780 0.020 1 22 8 8 ILE HG12 H 1.411 0.020 2 23 8 8 ILE HG13 H 1.172 0.020 2 24 8 8 ILE HG2 H 0.836 0.020 1 25 8 8 ILE HD1 H 0.753 0.020 1 26 8 8 ILE CA C 60.805 0.3 1 27 8 8 ILE CB C 38.096 0.3 1 28 8 8 ILE CG1 C 26.937 0.3 1 29 8 8 ILE CG2 C 17.512 0.3 1 30 8 8 ILE CD1 C 12.673 0.3 1 31 8 8 ILE N N 121.311 0.3 1 32 9 9 ASN H H 8.193 0.020 1 33 9 9 ASN CA C 52.711 0.3 1 34 9 9 ASN CB C 39.210 0.3 1 35 9 9 ASN N N 122.878 0.3 1 36 10 10 THR H H 8.303 0.020 1 37 10 10 THR CA C 65.053 0.3 1 38 10 10 THR CB C 68.616 0.3 1 39 10 10 THR N N 114.496 0.3 1 40 11 11 ASP H H 8.280 0.020 1 41 11 11 ASP CA C 56.085 0.3 1 42 11 11 ASP CB C 40.200 0.3 1 43 11 11 ASP N N 120.934 0.3 1 44 12 12 THR H H 7.982 0.020 1 45 12 12 THR CA C 66.704 0.3 1 46 12 12 THR CB C 67.921 0.3 1 47 12 12 THR N N 117.480 0.3 1 48 13 13 LEU H H 8.128 0.020 1 49 13 13 LEU HA H 3.923 0.020 1 50 13 13 LEU HB2 H 1.937 0.020 1 51 13 13 LEU HB3 H 1.937 0.020 1 52 13 13 LEU HG H 1.600 0.020 1 53 13 13 LEU HD1 H 0.760 0.020 1 54 13 13 LEU HD2 H 0.604 0.020 1 55 13 13 LEU CA C 58.107 0.3 1 56 13 13 LEU CB C 41.064 0.3 1 57 13 13 LEU CG C 26.341 0.3 1 58 13 13 LEU CD1 C 25.310 0.3 1 59 13 13 LEU CD2 C 22.010 0.3 1 60 13 13 LEU N N 119.212 0.3 1 61 14 14 GLU H H 8.629 0.020 1 62 14 14 GLU CA C 60.118 0.3 1 63 14 14 GLU CB C 29.016 0.3 1 64 14 14 GLU N N 122.686 0.3 1 65 15 15 ARG H H 7.881 0.020 1 66 15 15 ARG CA C 59.350 0.3 1 67 15 15 ARG CB C 30.321 0.3 1 68 15 15 ARG N N 119.442 0.3 1 69 16 16 VAL H H 8.459 0.020 1 70 16 16 VAL HA H 3.388 0.020 1 71 16 16 VAL HB H 1.995 0.020 1 72 16 16 VAL HG1 H 0.792 0.020 1 73 16 16 VAL HG2 H 0.862 0.020 1 74 16 16 VAL CA C 66.288 0.3 1 75 16 16 VAL CB C 31.542 0.3 1 76 16 16 VAL CG1 C 22.918 0.3 1 77 16 16 VAL CG2 C 24.120 0.3 1 78 16 16 VAL N N 118.924 0.3 1 79 17 17 THR H H 7.960 0.020 1 80 17 17 THR CA C 67.921 0.3 1 81 17 17 THR CB C 68.616 0.3 1 82 17 17 THR N N 116.288 0.3 1 83 18 18 GLU H H 7.633 0.020 1 84 18 18 GLU CA C 59.097 0.3 1 85 18 18 GLU CB C 29.191 0.3 1 86 18 18 GLU N N 118.812 0.3 1 87 19 19 ILE H H 7.712 0.020 1 88 19 19 ILE HA H 4.262 0.020 1 89 19 19 ILE HB H 1.865 0.020 1 90 19 19 ILE HG12 H 0.927 0.020 2 91 19 19 ILE HG13 H 0.979 0.020 2 92 19 19 ILE HG2 H 0.472 0.020 1 93 19 19 ILE HD1 H 0.837 0.020 1 94 19 19 ILE CA C 65.835 0.3 1 95 19 19 ILE CB C 37.369 0.3 1 96 19 19 ILE CG2 C 16.544 0.3 1 97 19 19 ILE CD1 C 14.185 0.3 1 98 19 19 ILE N N 120.310 0.3 1 99 20 20 PHE H H 7.722 0.020 1 100 20 20 PHE CA C 60.357 0.3 1 101 20 20 PHE CB C 36.551 0.3 1 102 20 20 PHE N N 117.063 0.3 1 103 21 21 LYS H H 8.669 0.020 1 104 21 21 LYS CA C 59.855 0.3 1 105 21 21 LYS CB C 32.618 0.3 1 106 21 21 LYS N N 117.874 0.3 1 107 22 22 ALA H H 7.819 0.020 1 108 22 22 ALA HA H 3.905 0.020 1 109 22 22 ALA HB H 1.378 0.020 1 110 22 22 ALA CA C 54.451 0.3 1 111 22 22 ALA CB C 18.494 0.3 1 112 22 22 ALA N N 120.627 0.3 1 113 23 23 LEU H H 7.396 0.020 1 114 23 23 LEU HA H 4.012 0.020 1 115 23 23 LEU HB2 H 1.492 0.020 1 116 23 23 LEU HB3 H 1.492 0.020 1 117 23 23 LEU HG H 1.174 0.020 1 118 23 23 LEU HD1 H 0.093 0.020 1 119 23 23 LEU HD2 H 0.477 0.020 1 120 23 23 LEU CA C 54.583 0.3 1 121 23 23 LEU CB C 41.668 0.3 1 122 23 23 LEU CD1 C 25.527 0.3 1 123 23 23 LEU CD2 C 23.133 0.3 1 124 23 23 LEU N N 115.644 0.3 1 125 24 24 GLY H H 7.469 0.020 1 126 24 24 GLY CA C 47.239 0.3 1 127 24 24 GLY N N 104.833 0.3 1 128 25 25 ASP H H 8.236 0.020 1 129 25 25 ASP CA C 54.017 0.3 1 130 25 25 ASP CB C 45.302 0.3 1 131 25 25 ASP N N 122.801 0.3 1 132 26 26 TYR H H 8.865 0.020 1 133 26 26 TYR CA C 60.821 0.3 1 134 26 26 TYR CB C 38.992 0.3 1 135 26 26 TYR N N 127.968 0.3 1 136 27 27 ASN H H 8.227 0.020 1 137 27 27 ASN CA C 55.989 0.3 1 138 27 27 ASN CB C 37.626 0.3 1 139 27 27 ASN N N 115.608 0.3 1 140 28 28 ARG H H 8.701 0.020 1 141 28 28 ARG CA C 62.139 0.3 1 142 28 28 ARG CB C 30.334 0.3 1 143 28 28 ARG N N 119.677 0.3 1 144 29 29 ILE H H 8.168 0.020 1 145 29 29 ILE HA H 3.658 0.020 1 146 29 29 ILE HB H 2.112 0.020 1 147 29 29 ILE HG12 H 1.845 0.020 2 148 29 29 ILE HG13 H 1.537 0.020 2 149 29 29 ILE HG2 H 0.818 0.020 1 150 29 29 ILE HD1 H 0.960 0.020 1 151 29 29 ILE CA C 63.600 0.3 1 152 29 29 ILE CB C 35.358 0.3 1 153 29 29 ILE CG2 C 18.334 0.3 1 154 29 29 ILE CD1 C 12.968 0.3 1 155 29 29 ILE N N 120.077 0.3 1 156 30 30 ARG H H 7.933 0.020 1 157 30 30 ARG CA C 60.284 0.3 1 158 30 30 ARG CB C 30.796 0.3 1 159 30 30 ARG N N 119.123 0.3 1 160 31 31 ILE H H 7.994 0.020 1 161 31 31 ILE HG12 H 1.724 0.020 2 162 31 31 ILE HG13 H 1.777 0.020 2 163 31 31 ILE HG2 H 0.556 0.020 1 164 31 31 ILE HD1 H 0.574 0.020 1 165 31 31 ILE CA C 65.752 0.3 1 166 31 31 ILE CB C 38.027 0.3 1 167 31 31 ILE CG1 C 26.155 0.3 1 168 31 31 ILE CG2 C 16.596 0.3 1 169 31 31 ILE CD1 C 14.479 0.3 1 170 31 31 ILE N N 120.142 0.3 1 171 32 32 MET H H 8.085 0.020 1 172 32 32 MET HA H 4.044 0.020 1 173 32 32 MET HB2 H 2.266 0.020 2 174 32 32 MET HB3 H 2.222 0.020 2 175 32 32 MET HG2 H 2.484 0.020 2 176 32 32 MET HG3 H 2.514 0.020 2 177 32 32 MET HE H 1.757 0.020 1 178 32 32 MET CA C 56.829 0.3 1 179 32 32 MET CB C 30.284 0.3 1 180 32 32 MET CG C 32.237 0.3 1 181 32 32 MET CE C 16.624 0.3 1 182 32 32 MET N N 117.433 0.3 1 183 33 33 GLU H H 8.842 0.020 1 184 33 33 GLU CA C 59.152 0.3 1 185 33 33 GLU CB C 28.422 0.3 1 186 33 33 GLU N N 118.965 0.3 1 187 34 34 ALA H H 7.988 0.020 1 188 34 34 ALA HA H 4.039 0.020 1 189 34 34 ALA HB H 1.433 0.020 1 190 34 34 ALA CA C 55.425 0.3 1 191 34 34 ALA CB C 16.733 0.3 1 192 34 34 ALA N N 123.741 0.3 1 193 35 35 LEU H H 8.009 0.020 1 194 35 35 LEU HA H 4.741 0.020 1 195 35 35 LEU HB2 H 1.848 0.020 1 196 35 35 LEU HB3 H 1.848 0.020 1 197 35 35 LEU HG H 1.133 0.020 1 198 35 35 LEU HD1 H 0.597 0.020 1 199 35 35 LEU HD2 H 0.893 0.020 1 200 35 35 LEU CA C 55.728 0.3 1 201 35 35 LEU CB C 41.829 0.3 1 202 35 35 LEU CD1 C 26.816 0.3 1 203 35 35 LEU CD2 C 23.468 0.3 1 204 35 35 LEU N N 117.265 0.3 1 205 36 36 SER H H 7.964 0.020 1 206 36 36 SER CA C 60.558 0.3 1 207 36 36 SER CB C 62.367 0.3 1 208 36 36 SER N N 115.367 0.3 1 209 37 37 VAL H H 7.291 0.020 1 210 37 37 VAL HA H 3.942 0.020 1 211 37 37 VAL HB H 2.306 0.020 1 212 37 37 VAL HG1 H 0.908 0.020 1 213 37 37 VAL HG2 H 0.972 0.020 1 214 37 37 VAL CA C 64.538 0.3 1 215 37 37 VAL CB C 32.015 0.3 1 216 37 37 VAL CG1 C 21.124 0.3 1 217 37 37 VAL CG2 C 21.658 0.3 1 218 37 37 VAL N N 122.324 0.3 1 219 38 38 SER H H 7.506 0.020 1 220 38 38 SER CA C 57.319 0.3 1 221 38 38 SER CB C 64.921 0.3 1 222 38 38 SER N N 111.976 0.3 1 223 39 39 GLU H H 8.164 0.020 1 224 39 39 GLU CA C 56.178 0.3 1 225 39 39 GLU CB C 29.000 0.3 1 226 39 39 GLU N N 122.713 0.3 1 227 40 40 ALA H H 8.560 0.020 1 228 40 40 ALA HA H 3.987 0.020 1 229 40 40 ALA HB H 1.415 0.020 1 230 40 40 ALA CA C 51.860 0.3 1 231 40 40 ALA CB C 24.275 0.3 1 232 40 40 ALA N N 122.427 0.3 1 233 41 41 SER H H 8.484 0.020 1 234 41 41 SER CA C 55.989 0.3 1 235 41 41 SER CB C 65.390 0.3 1 236 41 41 SER N N 115.799 0.3 1 237 42 42 VAL H H 9.218 0.020 1 238 42 42 VAL HA H 3.466 0.020 1 239 42 42 VAL HB H 2.085 0.020 1 240 42 42 VAL HG1 H 0.906 0.020 1 241 42 42 VAL HG2 H 1.057 0.020 1 242 42 42 VAL CA C 66.937 0.3 1 243 42 42 VAL CB C 31.476 0.3 1 244 42 42 VAL CG1 C 21.019 0.3 1 245 42 42 VAL CG2 C 23.556 0.3 1 246 42 42 VAL N N 119.737 0.3 1 247 43 43 GLY H H 8.777 0.020 1 248 43 43 GLY CA C 46.992 0.3 1 249 43 43 GLY N N 107.885 0.3 1 250 44 44 HIS H H 7.905 0.020 1 251 44 44 HIS CA C 59.534 0.3 1 252 44 44 HIS CB C 31.046 0.3 1 253 44 44 HIS N N 122.233 0.3 1 254 45 45 ILE H H 8.228 0.020 1 255 45 45 ILE HA H 3.311 0.020 1 256 45 45 ILE HB H 2.039 0.020 1 257 45 45 ILE HG12 H 1.771 0.020 1 258 45 45 ILE HG13 H 1.771 0.020 1 259 45 45 ILE HG2 H 0.750 0.020 1 260 45 45 ILE HD1 H 0.669 0.020 1 261 45 45 ILE CA C 64.881 0.3 1 262 45 45 ILE CB C 38.263 0.3 1 263 45 45 ILE CG1 C 31.603 0.3 1 264 45 45 ILE CG2 C 19.561 0.3 1 265 45 45 ILE CD1 C 13.480 0.3 1 266 45 45 ILE N N 119.171 0.3 1 267 46 46 SER H H 8.445 0.020 1 268 46 46 SER CA C 61.756 0.3 1 269 46 46 SER CB C 63.055 0.3 1 270 46 46 SER N N 113.157 0.3 1 271 47 47 HIS H H 7.780 0.020 1 272 47 47 HIS CA C 58.615 0.3 1 273 47 47 HIS CB C 29.247 0.3 1 274 47 47 HIS N N 118.253 0.3 1 275 48 48 GLN H H 8.196 0.020 1 276 48 48 GLN CA C 58.288 0.3 1 277 48 48 GLN CB C 29.009 0.3 1 278 48 48 GLN N N 117.875 0.3 1 279 49 49 LEU H H 7.879 0.020 1 280 49 49 LEU HA H 4.309 0.020 1 281 49 49 LEU HB2 H 1.687 0.020 1 282 49 49 LEU HB3 H 1.687 0.020 1 283 49 49 LEU HG H 1.487 0.020 1 284 49 49 LEU HD1 H 0.576 0.020 1 285 49 49 LEU HD2 H 0.662 0.020 1 286 49 49 LEU CA C 53.935 0.3 1 287 49 49 LEU CB C 41.762 0.3 1 288 49 49 LEU CG C 26.652 0.3 1 289 49 49 LEU CD1 C 26.874 0.3 1 290 49 49 LEU CD2 C 22.921 0.3 1 291 49 49 LEU N N 113.325 0.3 1 292 50 50 ASN H H 7.744 0.020 1 293 50 50 ASN CA C 53.906 0.3 1 294 50 50 ASN CB C 36.551 0.3 1 295 50 50 ASN N N 117.108 0.3 1 296 51 51 LEU H H 7.718 0.020 1 297 51 51 LEU HA H 4.741 0.020 1 298 51 51 LEU HG H 1.455 0.020 1 299 51 51 LEU HD1 H 0.631 0.020 1 300 51 51 LEU HD2 H 0.833 0.020 1 301 51 51 LEU CA C 52.089 0.3 1 302 51 51 LEU CB C 47.818 0.3 1 303 51 51 LEU CG C 30.162 0.3 1 304 51 51 LEU CD1 C 25.037 0.3 1 305 51 51 LEU CD2 C 22.806 0.3 1 306 51 51 LEU N N 117.442 0.3 1 307 52 52 SER H H 8.792 0.020 1 308 52 52 SER CA C 57.483 0.3 1 309 52 52 SER CB C 63.896 0.3 1 310 52 52 SER N N 117.605 0.3 1 311 53 53 GLN H H 9.088 0.020 1 312 53 53 GLN CA C 60.209 0.3 1 313 53 53 GLN CB C 27.513 0.3 1 314 53 53 GLN N N 123.132 0.3 1 315 55 55 ASN H H 7.563 0.020 1 316 55 55 ASN CA C 55.803 0.3 1 317 55 55 ASN CB C 38.769 0.3 1 318 55 55 ASN N N 121.810 0.3 1 319 56 56 VAL H H 8.319 0.020 1 320 56 56 VAL HA H 3.154 0.020 1 321 56 56 VAL HB H 1.987 0.020 1 322 56 56 VAL HG1 H 0.785 0.020 1 323 56 56 VAL HG2 H 0.826 0.020 1 324 56 56 VAL CA C 67.446 0.3 1 325 56 56 VAL CB C 31.484 0.3 1 326 56 56 VAL CG1 C 22.384 0.3 1 327 56 56 VAL CG2 C 24.859 0.3 1 328 56 56 VAL N N 118.209 0.3 1 329 57 57 SER H H 8.613 0.020 1 330 57 57 SER CA C 62.507 0.3 1 331 57 57 SER N N 113.390 0.3 1 332 58 58 HIS H H 7.757 0.020 1 333 58 58 HIS CA C 59.812 0.3 1 334 58 58 HIS CB C 30.190 0.3 1 335 58 58 HIS N N 120.732 0.3 1 336 59 59 GLN H H 8.208 0.020 1 337 59 59 GLN CA C 57.321 0.3 1 338 59 59 GLN CB C 27.767 0.3 1 339 59 59 GLN N N 116.338 0.3 1 340 60 60 LEU H H 8.528 0.020 1 341 60 60 LEU HA H 3.706 0.020 1 342 60 60 LEU HG H 0.783 0.020 1 343 60 60 LEU HD1 H -0.149 0.020 1 344 60 60 LEU HD2 H 0.342 0.020 1 345 60 60 LEU CA C 57.395 0.3 1 346 60 60 LEU CB C 40.701 0.3 1 347 60 60 LEU CG C 30.036 0.3 1 348 60 60 LEU CD1 C 25.993 0.3 1 349 60 60 LEU CD2 C 22.738 0.3 1 350 60 60 LEU N N 117.724 0.3 1 351 61 61 LYS H H 7.700 0.020 1 352 61 61 LYS CA C 59.855 0.3 1 353 61 61 LYS CB C 31.636 0.3 1 354 61 61 LYS N N 119.789 0.3 1 355 62 62 LEU H H 7.314 0.020 1 356 62 62 LEU HA H 4.007 0.020 1 357 62 62 LEU HB2 H 1.532 0.020 1 358 62 62 LEU HB3 H 1.532 0.020 1 359 62 62 LEU HG H 1.745 0.020 1 360 62 62 LEU HD1 H 0.807 0.020 1 361 62 62 LEU HD2 H 0.766 0.020 1 362 62 62 LEU CA C 58.010 0.3 1 363 62 62 LEU CB C 41.316 0.3 1 364 62 62 LEU CG C 27.110 0.3 1 365 62 62 LEU CD1 C 24.688 0.3 1 366 62 62 LEU CD2 C 23.282 0.3 1 367 62 62 LEU N N 121.595 0.3 1 368 63 63 LEU H H 8.236 0.020 1 369 63 63 LEU HA H 3.833 0.020 1 370 63 63 LEU HB2 H 1.796 0.020 1 371 63 63 LEU HB3 H 1.796 0.020 1 372 63 63 LEU HG H 1.198 0.020 1 373 63 63 LEU HD1 H 0.676 0.020 1 374 63 63 LEU HD2 H 0.785 0.020 1 375 63 63 LEU CA C 57.374 0.3 1 376 63 63 LEU CB C 42.122 0.3 1 377 63 63 LEU CG C 28.036 0.3 1 378 63 63 LEU CD1 C 24.405 0.3 1 379 63 63 LEU CD2 C 22.743 0.3 1 380 63 63 LEU N N 119.048 0.3 1 381 64 64 LYS H H 8.863 0.020 1 382 64 64 LYS CA C 58.976 0.3 1 383 64 64 LYS CB C 32.443 0.3 1 384 64 64 LYS N N 122.321 0.3 1 385 65 65 SER H H 7.978 0.020 1 386 65 65 SER CA C 61.437 0.3 1 387 65 65 SER CB C 62.374 0.3 1 388 65 65 SER N N 118.067 0.3 1 389 66 66 VAL H H 6.779 0.020 1 390 66 66 VAL HA H 4.385 0.020 1 391 66 66 VAL HB H 2.358 0.020 1 392 66 66 VAL HG1 H 0.932 0.020 1 393 66 66 VAL HG2 H 0.890 0.020 1 394 66 66 VAL CA C 60.120 0.3 1 395 66 66 VAL CB C 30.486 0.3 1 396 66 66 VAL CG1 C 22.222 0.3 1 397 66 66 VAL CG2 C 19.830 0.3 1 398 66 66 VAL N N 110.864 0.3 1 399 67 67 HIS H H 7.950 0.020 1 400 67 67 HIS CA C 56.662 0.3 1 401 67 67 HIS CB C 25.544 0.3 1 402 67 67 HIS N N 113.950 0.3 1 403 68 68 LEU H H 8.251 0.020 1 404 68 68 LEU HA H 4.489 0.020 1 405 68 68 LEU HB2 H 1.829 0.020 2 406 68 68 LEU HB3 H 1.452 0.020 2 407 68 68 LEU HG H 1.681 0.020 1 408 68 68 LEU HD1 H 0.784 0.020 1 409 68 68 LEU HD2 H 0.743 0.020 1 410 68 68 LEU CA C 55.813 0.3 1 411 68 68 LEU CB C 42.873 0.3 1 412 68 68 LEU CG C 27.632 0.3 1 413 68 68 LEU CD1 C 26.111 0.3 1 414 68 68 LEU CD2 C 23.621 0.3 1 415 68 68 LEU N N 114.154 0.3 1 416 69 69 VAL H H 7.013 0.020 1 417 69 69 VAL HA H 5.012 0.020 1 418 69 69 VAL HB H 2.069 0.020 1 419 69 69 VAL HG1 H 0.776 0.020 1 420 69 69 VAL HG2 H 0.657 0.020 1 421 69 69 VAL CA C 57.815 0.3 1 422 69 69 VAL CB C 35.587 0.3 1 423 69 69 VAL CG1 C 22.796 0.3 1 424 69 69 VAL CG2 C 19.903 0.3 1 425 69 69 VAL N N 110.111 0.3 1 426 70 70 LYS H H 9.227 0.020 1 427 70 70 LYS CA C 54.234 0.3 1 428 70 70 LYS CB C 35.626 0.3 1 429 70 70 LYS N N 120.725 0.3 1 430 71 71 ALA H H 8.290 0.020 1 431 71 71 ALA HB H 0.567 0.020 1 432 71 71 ALA CA C 50.159 0.3 1 433 71 71 ALA CB C 22.339 0.3 1 434 71 71 ALA N N 120.670 0.3 1 435 72 72 LYS H H 8.473 0.020 1 436 72 72 LYS CA C 54.144 0.3 1 437 72 72 LYS CB C 35.342 0.3 1 438 72 72 LYS N N 120.274 0.3 1 439 73 73 ARG H H 8.524 0.020 1 440 73 73 ARG CA C 55.813 0.3 1 441 73 73 ARG CB C 30.686 0.3 1 442 73 73 ARG N N 124.269 0.3 1 443 74 74 GLN H H 8.496 0.020 1 444 74 74 GLN CA C 54.759 0.3 1 445 74 74 GLN CB C 30.598 0.3 1 446 74 74 GLN N N 127.273 0.3 1 447 75 75 GLY H H 8.882 0.020 1 448 75 75 GLY N N 116.952 0.3 1 449 77 77 SER H H 7.891 0.020 1 450 77 77 SER CA C 57.324 0.3 1 451 77 77 SER CB C 65.169 0.3 1 452 77 77 SER N N 114.886 0.3 1 453 78 78 MET H H 8.250 0.020 1 454 78 78 MET HA H 4.889 0.020 1 455 78 78 MET HB2 H 1.596 0.020 2 456 78 78 MET HB3 H 1.936 0.020 2 457 78 78 MET HG2 H 2.316 0.020 1 458 78 78 MET HG3 H 2.316 0.020 1 459 78 78 MET HE H 1.802 0.020 1 460 78 78 MET CA C 53.616 0.3 1 461 78 78 MET CB C 32.871 0.3 1 462 78 78 MET CG C 31.803 0.3 1 463 78 78 MET CE C 16.354 0.3 1 464 78 78 MET N N 121.694 0.3 1 465 79 79 ILE H H 8.842 0.020 1 466 79 79 ILE HA H 4.186 0.020 1 467 79 79 ILE HB H 1.665 0.020 1 468 79 79 ILE HG12 H 1.231 0.020 2 469 79 79 ILE HG13 H 1.189 0.020 2 470 79 79 ILE HG2 H 0.670 0.020 1 471 79 79 ILE HD1 H 0.641 0.020 1 472 79 79 ILE CA C 58.713 0.3 1 473 79 79 ILE CB C 38.417 0.3 1 474 79 79 ILE CG1 C 26.589 0.3 1 475 79 79 ILE CG2 C 17.591 0.3 1 476 79 79 ILE CD1 C 10.823 0.3 1 477 79 79 ILE N N 124.658 0.3 1 478 80 80 TYR H H 8.813 0.020 1 479 80 80 TYR CA C 57.395 0.3 1 480 80 80 TYR CB C 41.404 0.3 1 481 80 80 TYR N N 127.734 0.3 1 482 81 81 SER H H 8.656 0.020 1 483 81 81 SER CA C 56.016 0.3 1 484 81 81 SER CB C 66.270 0.3 1 485 81 81 SER N N 109.151 0.3 1 486 82 82 LEU H H 8.994 0.020 1 487 82 82 LEU HA H 4.349 0.020 1 488 82 82 LEU HG H 1.155 0.020 1 489 82 82 LEU HD1 H 0.768 0.020 1 490 82 82 LEU HD2 H 0.872 0.020 1 491 82 82 LEU CA C 55.637 0.3 1 492 82 82 LEU CB C 41.756 0.3 1 493 82 82 LEU CG C 26.666 0.3 1 494 82 82 LEU CD1 C 25.570 0.3 1 495 82 82 LEU CD2 C 23.621 0.3 1 496 82 82 LEU N N 119.743 0.3 1 497 83 83 ASP H H 7.767 0.020 1 498 83 83 ASP CA C 57.820 0.3 1 499 83 83 ASP CB C 44.442 0.3 1 500 83 83 ASP N N 119.822 0.3 1 501 84 84 ASP H H 6.917 0.020 1 502 84 84 ASP CA C 52.984 0.3 1 503 84 84 ASP CB C 42.173 0.3 1 504 84 84 ASP N N 109.127 0.3 1 505 85 85 ILE H H 7.908 0.020 1 506 85 85 ILE HD1 H 0.766 0.020 1 507 85 85 ILE CA C 61.465 0.3 1 508 85 85 ILE CD1 C 13.281 0.3 1 509 85 85 ILE N N 116.110 0.3 1 510 86 86 HIS H H 7.893 0.020 1 511 86 86 HIS CA C 58.449 0.3 1 512 86 86 HIS CB C 27.784 0.3 1 513 86 86 HIS N N 124.226 0.3 1 514 87 87 VAL H H 8.208 0.020 1 515 87 87 VAL HA H 3.455 0.020 1 516 87 87 VAL HB H 2.061 0.020 1 517 87 87 VAL HG1 H 0.890 0.020 1 518 87 87 VAL HG2 H 0.676 0.020 1 519 87 87 VAL CA C 66.129 0.3 1 520 87 87 VAL CB C 31.471 0.3 1 521 87 87 VAL CG1 C 21.662 0.3 1 522 87 87 VAL CG2 C 22.012 0.3 1 523 87 87 VAL N N 119.771 0.3 1 524 88 88 ALA H H 7.332 0.020 1 525 88 88 ALA HA H 3.870 0.020 1 526 88 88 ALA HB H 1.495 0.020 1 527 88 88 ALA CA C 55.550 0.3 1 528 88 88 ALA CB C 18.218 0.3 1 529 88 88 ALA N N 119.903 0.3 1 530 89 89 THR H H 8.375 0.020 1 531 89 89 THR HG2 H 1.162 0.020 1 532 89 89 THR CA C 66.458 0.3 1 533 89 89 THR CB C 67.940 0.3 1 534 89 89 THR N N 114.709 0.3 1 535 90 90 MET H H 8.379 0.020 1 536 90 90 MET HA H 3.881 0.020 1 537 90 90 MET HB2 H 2.399 0.020 1 538 90 90 MET HB3 H 2.399 0.020 1 539 90 90 MET HG2 H 2.843 0.020 1 540 90 90 MET HG3 H 2.843 0.020 1 541 90 90 MET HE H 1.789 0.020 1 542 90 90 MET CA C 59.873 0.3 1 543 90 90 MET CB C 33.506 0.3 1 544 90 90 MET CG C 31.299 0.3 1 545 90 90 MET CE C 17.245 0.3 1 546 90 90 MET N N 122.344 0.3 1 547 91 91 LEU H H 7.933 0.020 1 548 91 91 LEU HA H 4.131 0.020 1 549 91 91 LEU HB2 H 1.991 0.020 2 550 91 91 LEU HB3 H 1.448 0.020 2 551 91 91 LEU HG H 1.720 0.020 1 552 91 91 LEU HD1 H 0.959 0.020 1 553 91 91 LEU HD2 H 0.849 0.020 1 554 91 91 LEU CA C 58.047 0.3 1 555 91 91 LEU CB C 41.877 0.3 1 556 91 91 LEU CG C 26.763 0.3 1 557 91 91 LEU CD1 C 23.899 0.3 1 558 91 91 LEU CD2 C 25.462 0.3 1 559 91 91 LEU N N 117.868 0.3 1 560 92 92 LYS H H 8.115 0.020 1 561 92 92 LYS CA C 59.461 0.3 1 562 92 92 LYS CB C 32.028 0.3 1 563 92 92 LYS N N 117.415 0.3 1 564 93 93 GLN H H 8.463 0.020 1 565 93 93 GLN CA C 58.308 0.3 1 566 93 93 GLN CB C 28.014 0.3 1 567 93 93 GLN N N 116.902 0.3 1 568 94 94 ALA H H 7.964 0.020 1 569 94 94 ALA HA H 4.039 0.020 1 570 94 94 ALA HB H 1.576 0.020 1 571 94 94 ALA CA C 55.542 0.3 1 572 94 94 ALA CB C 19.034 0.3 1 573 94 94 ALA N N 122.634 0.3 1 574 95 95 ILE H H 8.115 0.020 1 575 95 95 ILE HA H 4.025 0.020 1 576 95 95 ILE HG2 H 0.765 0.020 1 577 95 95 ILE HD1 H 0.757 0.020 1 578 95 95 ILE CA C 65.431 0.3 1 579 95 95 ILE CB C 37.810 0.3 1 580 95 95 ILE CG2 C 17.172 0.3 1 581 95 95 ILE CD1 C 13.391 0.3 1 582 95 95 ILE N N 117.916 0.3 1 583 96 96 HIS H H 8.196 0.020 1 584 96 96 HIS CA C 59.267 0.3 1 585 96 96 HIS CB C 29.736 0.3 1 586 96 96 HIS N N 117.564 0.3 1 587 97 97 HIS H H 8.169 0.020 1 588 97 97 HIS CA C 58.583 0.3 1 589 97 97 HIS CB C 29.102 0.3 1 590 97 97 HIS N N 115.991 0.3 1 591 98 98 ALA H H 8.014 0.020 1 592 98 98 ALA HA H 3.958 0.020 1 593 98 98 ALA HB H 1.360 0.020 1 594 98 98 ALA CA C 53.235 0.3 1 595 98 98 ALA CB C 19.539 0.3 1 596 98 98 ALA N N 119.508 0.3 1 597 99 99 ASN H H 7.618 0.020 1 598 99 99 ASN CA C 52.738 0.3 1 599 99 99 ASN CB C 38.944 0.3 1 600 99 99 ASN N N 115.247 0.3 1 601 100 100 HIS H H 7.549 0.020 1 602 100 100 HIS CA C 53.759 0.3 1 603 100 100 HIS CB C 28.566 0.3 1 604 100 100 HIS N N 118.535 0.3 1 605 102 102 LYS H H 8.357 0.020 1 606 102 102 LYS CA C 56.456 0.3 1 607 102 102 LYS CB C 32.813 0.3 1 608 102 102 LYS N N 120.974 0.3 1 609 103 103 GLU H H 8.375 0.020 1 610 103 103 GLU CA C 56.252 0.3 1 611 103 103 GLU CB C 30.070 0.3 1 612 103 103 GLU N N 121.585 0.3 1 613 104 104 SER H H 8.294 0.020 1 614 104 104 SER CA C 58.308 0.3 1 615 104 104 SER CB C 63.659 0.3 1 616 104 104 SER N N 116.230 0.3 1 617 105 105 GLY H H 8.332 0.020 1 618 105 105 GLY CA C 45.240 0.3 1 619 105 105 GLY N N 110.763 0.3 1 620 106 106 LEU H H 7.645 0.020 1 621 106 106 LEU HD1 H 0.850 0.020 1 622 106 106 LEU HD2 H 0.817 0.020 1 623 106 106 LEU CA C 56.340 0.3 1 624 106 106 LEU CB C 43.161 0.3 1 625 106 106 LEU CD1 C 25.102 0.3 1 626 106 106 LEU CD2 C 23.364 0.3 1 627 106 106 LEU N N 126.795 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 2 ALA CB . 0.036 0.0008 . . . . . . . . . . . . 8 ILE CD1 . 0.195 0.0017 . . . . . . . . . . . . 13 LEU CD1 . 0.515 0.0049 . . . . . . . . . . . . 13 LEU CD2 . 0.445 0.0091 . . . . . . . . . . . . 16 VAL CG1 . 0.437 0.0101 . . . . . . . . . . . . 16 VAL CG2 . 0.426 0.0107 . . . . . . . . . . . . 19 ILE CD1 . 0.569 0.0047 . . . . . . . . . . . . 22 ALA CB . 0.741 0.0103 . . . . . . . . . . . . 23 LEU CD1 . 0.552 0.0132 . . . . . . . . . . . . 23 LEU CD2 . 0.559 0.0214 . . . . . . . . . . . . 29 ILE CD1 . 0.360 0.0079 . . . . . . . . . . . . 31 ILE CD1 . 0.682 0.0034 . . . . . . . . . . . . 32 MET CE . 0.286 0.0035 . . . . . . . . . . . . 34 ALA CB . 0.762 0.0127 . . . . . . . . . . . . 35 LEU CD1 . 0.637 0.0110 . . . . . . . . . . . . 35 LEU CD2 . 0.723 0.0114 . . . . . . . . . . . . 37 VAL CG1 . 0.427 0.0054 . . . . . . . . . . . . 37 VAL CG2 . 0.620 0.0057 . . . . . . . . . . . . 40 ALA CB . 0.757 0.0054 . . . . . . . . . . . . 42 VAL CG1 . 0.580 0.0057 . . . . . . . . . . . . 42 VAL CG2 . 0.436 0.0081 . . . . . . . . . . . . 45 ILE CD1 . 0.484 0.0035 . . . . . . . . . . . . 49 LEU CD1 . 0.530 0.0083 . . . . . . . . . . . . 49 LEU CD2 . 0.499 0.0052 . . . . . . . . . . . . 51 LEU CD1 . 0.572 0.0078 . . . . . . . . . . . . 51 LEU CD2 . 0.517 0.0060 . . . . . . . . . . . . 56 VAL CG1 . 0.653 0.0139 . . . . . . . . . . . . 56 VAL CG2 . 0.719 0.0116 . . . . . . . . . . . . 60 LEU CD1 . 0.732 0.0135 . . . . . . . . . . . . 60 LEU CD2 . 0.609 0.0104 . . . . . . . . . . . . 62 LEU CD1 . 0.122 0.0019 . . . . . . . . . . . . 62 LEU CD2 . 0.084 0.0018 . . . . . . . . . . . . 63 LEU CD1 . 0.662 0.0141 . . . . . . . . . . . . 63 LEU CD2 . 0.582 0.0377 . . . . . . . . . . . . 66 VAL CG1 . 0.607 0.0246 . . . . . . . . . . . . 66 VAL CG2 . 0.391 0.0078 . . . . . . . . . . . . 68 LEU CD1 . 0.600 0.0195 . . . . . . . . . . . . 68 LEU CD2 . 0.488 0.0113 . . . . . . . . . . . . 69 VAL CG1 . 0.638 0.0072 . . . . . . . . . . . . 69 VAL CG2 . 0.557 0.0106 . . . . . . . . . . . . 71 ALA CB . 0.586 0.0055 . . . . . . . . . . . . 78 MET CE . 0.130 0.0012 . . . . . . . . . . . . 79 ILE CD1 . 0.264 0.0014 . . . . . . . . . . . . 82 LEU CD1 . 0.557 0.0068 . . . . . . . . . . . . 82 LEU CD2 . 0.487 0.0113 . . . . . . . . . . . . 85 ILE CD1 . 0.194 0.0016 . . . . . . . . . . . . 87 VAL CG1 . 0.400 0.0059 . . . . . . . . . . . . 87 VAL CG2 . 0.568 0.0463 . . . . . . . . . . . . 88 ALA CB . 0.861 0.0060 . . . . . . . . . . . . 90 MET CE . 0.492 0.0093 . . . . . . . . . . . . 91 LEU CD1 . 0.353 0.0113 . . . . . . . . . . . . 91 LEU CD2 . 0.398 0.0176 . . . . . . . . . . . . 94 ALA CB . 0.717 0.0114 . . . . . . . . . . . . 95 ILE CD1 . 0.631 0.0035 . . . . . . . . . . . . 98 ALA CB . 0.782 0.0076 . . . . . . . . . . . . 106 LEU CD1 . 0.019 0.0013 . . . . . . . . . . . . 106 LEU CD2 . 0.010 0.0009 . . . . . . . . . . . . stop_ _Tau_s_value_units . save_ save_S2_30C _Saveframe_category S2_parameters _Details . loop_ _Software_label $SPARKY stop_ loop_ _Sample_label $ILVAM $ILVAM $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 . 0.035 0.0014 . . . . . . . . . . . . 8 ILE CD1 . 0.179 0.0025 . . . . . . . . . . . . 13 LEU CD1 . 0.519 0.0079 . . . . . . . . . . . . 13 LEU CD2 . 0.409 0.0125 . . . . . . . . . . . . 16 VAL CG1 . 0.462 0.0158 . . . . . . . . . . . . 16 VAL CG2 . 0.418 0.0159 . . . . . . . . . . . . 19 ILE CD1 . 0.577 0.0062 . . . . . . . . . . . . 22 ALA CB . 0.804 0.0110 . . . . . . . . . . . . 23 LEU CD1 . 0.540 0.0170 . . . . . . . . . . . . 23 LEU CD2 . 0.565 0.0262 . . . . . . . . . . . . 29 ILE CD1 . 0.352 0.0065 . . . . . . . . . . . . 31 ILE CD1 . 0.678 0.0051 . . . . . . . . . . . . 32 MET CE . 0.254 0.0048 . . . . . . . . . . . . 34 ALA CB . 0.817 0.0106 . . . . . . . . . . . . 35 LEU CD1 . 0.648 0.0162 . . . . . . . . . . . . 35 LEU CD2 . 0.661 0.0146 . . . . . . . . . . . . 37 VAL CG1 . 0.435 0.0074 . . . . . . . . . . . . 37 VAL CG2 . 0.604 0.0090 . . . . . . . . . . . . 40 ALA CB . 0.725 0.0069 . . . . . . . . . . . . 42 VAL CG1 . 0.590 0.0070 . . . . . . . . . . . . 42 VAL CG2 . 0.428 0.0085 . . . . . . . . . . . . 45 ILE CD1 . 0.485 0.0045 . . . . . . . . . . . . 49 LEU CD1 . 0.524 0.0113 . . . . . . . . . . . . 49 LEU CD2 . 0.500 0.0075 . . . . . . . . . . . . 51 LEU CD1 . 0.548 0.0121 . . . . . . . . . . . . 51 LEU CD2 . 0.503 0.0081 . . . . . . . . . . . . 56 VAL CG1 . 0.620 0.0217 . . . . . . . . . . . . 56 VAL CG2 . 0.699 0.0171 . . . . . . . . . . . . 60 LEU CD1 . 0.709 0.0206 . . . . . . . . . . . . 60 LEU CD2 . 0.623 0.0152 . . . . . . . . . . . . 62 LEU CD1 . 0.125 0.0038 . . . . . . . . . . . . 62 LEU CD2 . 0.077 0.0037 . . . . . . . . . . . . 63 LEU CD1 . 0.708 0.0201 . . . . . . . . . . . . 63 LEU CD2 . 0.603 0.0102 . . . . . . . . . . . . 66 VAL CG1 . 0.633 0.0314 . . . . . . . . . . . . 66 VAL CG2 . 0.424 0.0114 . . . . . . . . . . . . 68 LEU CD1 . 0.541 0.0239 . . . . . . . . . . . . 68 LEU CD2 . 0.543 0.0173 . . . . . . . . . . . . 69 VAL CG1 . 0.707 0.0114 . . . . . . . . . . . . 69 VAL CG2 . 0.582 0.0179 . . . . . . . . . . . . 71 ALA CB . 0.574 0.0064 . . . . . . . . . . . . 78 MET CE . 0.116 0.0020 . . . . . . . . . . . . 79 ILE CD1 . 0.240 0.0019 . . . . . . . . . . . . 82 LEU CD1 . 0.513 0.0109 . . . . . . . . . . . . 82 LEU CD2 . 0.492 0.0179 . . . . . . . . . . . . 85 ILE CD1 . 0.194 0.0023 . . . . . . . . . . . . 87 VAL CG1 . 0.395 0.0078 . . . . . . . . . . . . 87 VAL CG2 . 0.725 0.0531 . . . . . . . . . . . . 88 ALA CB . 0.877 0.0099 . . . . . . . . . . . . 90 MET CE . 0.507 0.0129 . . . . . . . . . . . . 91 LEU CD1 . 0.336 0.0148 . . . . . . . . . . . . 91 LEU CD2 . 0.337 0.0177 . . . . . . . . . . . . 94 ALA CB . 0.762 0.0140 . . . . . . . . . . . . 95 ILE CD1 . 0.650 0.0049 . . . . . . . . . . . . 98 ALA CB . 0.782 0.0099 . . . . . . . . . . . . 106 LEU CD1 . 0.010 0.0021 . . . . . . . . . . . . 106 LEU CD2 . 0.004 0.0012 . . . . . . . . . . . . stop_ _Tau_s_value_units . save_ save_S2_35C _Saveframe_category S2_parameters _Details . loop_ _Software_label $SPARKY stop_ loop_ _Sample_label $ILVAM $ILVAM $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 . 0.030 0.0023 . . . . . . . . . . . . 8 ILE CD1 . 0.194 0.0038 . . . . . . . . . . . . 13 LEU CD1 . 0.523 0.0101 . . . . . . . . . . . . 13 LEU CD2 . 0.423 0.0144 . . . . . . . . . . . . 16 VAL CG1 . 0.494 0.0205 . . . . . . . . . . . . 16 VAL CG2 . 0.413 0.0166 . . . . . . . . . . . . 19 ILE CD1 . 0.597 0.0065 . . . . . . . . . . . . 22 ALA CB . 0.799 0.0091 . . . . . . . . . . . . 23 LEU CD1 . 0.595 0.0242 . . . . . . . . . . . . 23 LEU CD2 . 0.540 0.0273 . . . . . . . . . . . . 29 ILE CD1 . 0.382 0.0096 . . . . . . . . . . . . 31 ILE CD1 . 0.711 0.0065 . . . . . . . . . . . . 32 MET CE . 0.247 0.0052 . . . . . . . . . . . . 34 ALA CB . 0.866 0.0110 . . . . . . . . . . . . 35 LEU CD1 . 0.693 0.0205 . . . . . . . . . . . . 35 LEU CD2 . 0.694 0.0217 . . . . . . . . . . . . 37 VAL CG1 . 0.399 0.0087 . . . . . . . . . . . . 37 VAL CG2 . 0.576 0.0107 . . . . . . . . . . . . 40 ALA CB . 0.753 0.0088 . . . . . . . . . . . . 42 VAL CG1 . 0.575 0.0113 . . . . . . . . . . . . 42 VAL CG2 . 0.436 0.0111 . . . . . . . . . . . . 45 ILE CD1 . 0.492 0.0059 . . . . . . . . . . . . 49 LEU CD1 . 0.549 0.0146 . . . . . . . . . . . . 49 LEU CD2 . 0.517 0.0085 . . . . . . . . . . . . 51 LEU CD1 . 0.550 0.0102 . . . . . . . . . . . . 51 LEU CD2 . 0.491 0.0093 . . . . . . . . . . . . 56 VAL CG1 . 0.661 0.0191 . . . . . . . . . . . . 56 VAL CG2 . 0.690 0.0182 . . . . . . . . . . . . 60 LEU CD1 . 0.858 0.0276 . . . . . . . . . . . . 60 LEU CD2 . 0.616 0.0160 . . . . . . . . . . . . 62 LEU CD1 . 0.135 0.0047 . . . . . . . . . . . . 62 LEU CD2 . 0.078 0.0049 . . . . . . . . . . . . 63 LEU CD1 . 0.760 0.0261 . . . . . . . . . . . . 63 LEU CD2 . 0.616 0.0165 . . . . . . . . . . . . 66 VAL CG1 . 0.616 0.0292 . . . . . . . . . . . . 66 VAL CG2 . 0.334 0.0145 . . . . . . . . . . . . 68 LEU CD1 . 0.620 0.0290 . . . . . . . . . . . . 68 LEU CD2 . 0.545 0.0178 . . . . . . . . . . . . 69 VAL CG1 . 0.724 0.0137 . . . . . . . . . . . . 69 VAL CG2 . 0.550 0.0140 . . . . . . . . . . . . 71 ALA CB . 0.594 0.0084 . . . . . . . . . . . . 78 MET CE . 0.110 0.0023 . . . . . . . . . . . . 79 ILE CD1 . 0.234 0.0023 . . . . . . . . . . . . 82 LEU CD1 . 0.590 0.0135 . . . . . . . . . . . . 82 LEU CD2 . 0.422 0.0168 . . . . . . . . . . . . 85 ILE CD1 . 0.201 0.0042 . . . . . . . . . . . . 87 VAL CG1 . 0.428 0.0111 . . . . . . . . . . . . 87 VAL CG2 . 0.824 0.0391 . . . . . . . . . . . . 88 ALA CB . 0.901 0.0090 . . . . . . . . . . . . 90 MET CE . 0.512 0.0116 . . . . . . . . . . . . 91 LEU CD1 . 0.376 0.0181 . . . . . . . . . . . . 91 LEU CD2 . 0.422 0.0249 . . . . . . . . . . . . 94 ALA CB . 0.811 0.0189 . . . . . . . . . . . . 95 ILE CD1 . 0.628 0.0044 . . . . . . . . . . . . 98 ALA CB . 0.826 0.0127 . . . . . . . . . . . . 106 LEU CD1 . 0.023 0.0046 . . . . . . . . . . . . 106 LEU CD2 . 0.001 0.0093 . . . . . . . . . . . . stop_ _Tau_s_value_units . save_ save_S2_40C _Saveframe_category S2_parameters _Details . loop_ _Software_label $SPARKY stop_ loop_ _Sample_label $ILVAM $ILVAM $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 . 0.018 0.0173 . . . . . . . . . . . . 8 ILE CD1 . 0.185 0.0059 . . . . . . . . . . . . 13 LEU CD1 . 0.497 0.0168 . . . . . . . . . . . . 13 LEU CD2 . 0.393 0.0213 . . . . . . . . . . . . 16 VAL CG1 . 0.445 0.0277 . . . . . . . . . . . . 16 VAL CG2 . 0.443 0.0347 . . . . . . . . . . . . 19 ILE CD1 . 0.589 0.0099 . . . . . . . . . . . . 22 ALA CB . 0.800 0.0129 . . . . . . . . . . . . 23 LEU CD1 . 0.617 0.0256 . . . . . . . . . . . . 23 LEU CD2 . 0.534 0.0348 . . . . . . . . . . . . 29 ILE CD1 . 0.315 0.0096 . . . . . . . . . . . . 31 ILE CD1 . 0.675 0.0082 . . . . . . . . . . . . 32 MET CE . 0.243 0.0062 . . . . . . . . . . . . 34 ALA CB . 0.808 0.0115 . . . . . . . . . . . . 35 LEU CD1 . 0.613 0.0193 . . . . . . . . . . . . 35 LEU CD2 . 0.667 0.0256 . . . . . . . . . . . . 37 VAL CG1 . 0.430 0.0144 . . . . . . . . . . . . 37 VAL CG2 . 0.577 0.0195 . . . . . . . . . . . . 40 ALA CB . 0.753 0.0135 . . . . . . . . . . . . 42 VAL CG1 . 0.536 0.0153 . . . . . . . . . . . . 42 VAL CG2 . 0.435 0.0148 . . . . . . . . . . . . 45 ILE CD1 . 0.476 0.0090 . . . . . . . . . . . . 49 LEU CD1 . 0.498 0.0179 . . . . . . . . . . . . 49 LEU CD2 . 0.464 0.0116 . . . . . . . . . . . . 51 LEU CD1 . 0.513 0.0148 . . . . . . . . . . . . 51 LEU CD2 . 0.471 0.0110 . . . . . . . . . . . . 56 VAL CG1 . 0.643 0.0283 . . . . . . . . . . . . 56 VAL CG2 . 0.690 0.0233 . . . . . . . . . . . . 60 LEU CD1 . 0.711 0.0283 . . . . . . . . . . . . 60 LEU CD2 . 0.593 0.0195 . . . . . . . . . . . . 62 LEU CD1 . 0.123 0.0075 . . . . . . . . . . . . 62 LEU CD2 . 0.076 0.0075 . . . . . . . . . . . . 63 LEU CD1 . 0.694 0.0272 . . . . . . . . . . . . 63 LEU CD2 . 0.692 0.0173 . . . . . . . . . . . . 66 VAL CG1 . 0.638 0.0384 . . . . . . . . . . . . 66 VAL CG2 . 0.400 0.0151 . . . . . . . . . . . . 68 LEU CD1 . 0.573 0.0335 . . . . . . . . . . . . 68 LEU CD2 . 0.497 0.0191 . . . . . . . . . . . . 69 VAL CG1 . 0.799 0.0237 . . . . . . . . . . . . 69 VAL CG2 . 0.722 0.0224 . . . . . . . . . . . . 71 ALA CB . 0.575 0.0137 . . . . . . . . . . . . 78 MET CE . 0.108 0.0042 . . . . . . . . . . . . 79 ILE CD1 . 0.213 0.0047 . . . . . . . . . . . . 82 LEU CD1 . 0.525 0.0204 . . . . . . . . . . . . 82 LEU CD2 . 0.445 0.0189 . . . . . . . . . . . . 85 ILE CD1 . 0.217 0.0066 . . . . . . . . . . . . 87 VAL CG1 . 0.370 0.0152 . . . . . . . . . . . . 87 VAL CG2 . 0.588 0.0365 . . . . . . . . . . . . 88 ALA CB . 0.843 0.0134 . . . . . . . . . . . . 90 MET CE . 0.493 0.0151 . . . . . . . . . . . . 91 LEU CD1 . 0.322 0.0225 . . . . . . . . . . . . 91 LEU CD2 . 0.417 0.0373 . . . . . . . . . . . . 94 ALA CB . 0.814 0.0213 . . . . . . . . . . . . 95 ILE CD1 . 0.610 0.0076 . . . . . . . . . . . . 98 ALA CB . 0.799 0.0150 . . . . . . . . . . . . 106 LEU CD1 . 0.023 0.0000 . . . . . . . . . . . . 106 LEU CD2 . 0.023 0.0000 . . . . . . . . . . . . stop_ _Tau_s_value_units . save_