data_27957 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; ILVM methyl chemical shifts for Pyrococcus furiosus Rad50 NBD (D829N) with unlabeled Mre11 ; _BMRB_accession_number 27957 _BMRB_flat_file_name bmr27957.str _Entry_type original _Submission_date 2019-06-24 _Accession_date 2019-06-24 _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 Boswell Zachary K. . 2 Canny Marella D. . 3 Sang Julie . . 4 Latham Michael P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 137 "13C chemical shifts" 138 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-03-27 update BMRB 'update entry citation' 2019-07-23 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 27955 'MR complex [Rad50 NBD (L828F) with unlabeled Mre11]' 27956 'MR complex [Rad50 NBD (D829N) with unlabeled Mre11]' stop_ _Original_release_date 2019-06-24 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Adjacent mutations in the archaeal Rad50 ABC ATPase D-loop disrupt allosteric regulation of ATP hydrolysis through different mechanisms ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31889185 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Boswell Zachary K. . 2 Canny Marella D. . 3 Buschmann Tanner A. . 4 Sang Julie . . 5 Latham Michael P. . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_volume 48 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2457 _Page_last 2472 _Year 2020 _Details . loop_ _Keyword Allostery 'DNA repair' 'Methyl-based NMR' Regulation stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'MR complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Rad50NBD (D829N), subunit A' $Pf_Rad50_NBD_(D829N_mutant)_A 'Rad50NBD (D829N), subunit B' $Pf_Rad50_NBD_(D829N_mutant)_B stop_ _System_molecular_weight 186400 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Pf_Rad50_NBD_(D829N_mutant)_A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Pf_Rad50_NBD_(D829N_mutant)_A _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'DNA repair; ABC ATPase' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 199 _Mol_residue_sequence ; AMGSMKLERVTVKNFRSHSD TVVEFKEGINLIIGQNGSGK SSLLDAILVGLYWPLRIKDI KKDEFTKVGARDTYIDLIFE KDGTKYRITRRFLKGYSSGE IHAMKRLVGNEWKHVTEPSS KAISAFMEKLIPYNIFLNAI YIRQGQIDAILESDEAREKV VREVLNLDKFETAYKKLSEL KKTINNRIKEYRDILARTE ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 MET 3 GLY 4 SER 5 MET 6 LYS 7 LEU 8 GLU 9 ARG 10 VAL 11 THR 12 VAL 13 LYS 14 ASN 15 PHE 16 ARG 17 SER 18 HIS 19 SER 20 ASP 21 THR 22 VAL 23 VAL 24 GLU 25 PHE 26 LYS 27 GLU 28 GLY 29 ILE 30 ASN 31 LEU 32 ILE 33 ILE 34 GLY 35 GLN 36 ASN 37 GLY 38 SER 39 GLY 40 LYS 41 SER 42 SER 43 LEU 44 LEU 45 ASP 46 ALA 47 ILE 48 LEU 49 VAL 50 GLY 51 LEU 52 TYR 53 TRP 54 PRO 55 LEU 56 ARG 57 ILE 58 LYS 59 ASP 60 ILE 61 LYS 62 LYS 63 ASP 64 GLU 65 PHE 66 THR 67 LYS 68 VAL 69 GLY 70 ALA 71 ARG 72 ASP 73 THR 74 TYR 75 ILE 76 ASP 77 LEU 78 ILE 79 PHE 80 GLU 81 LYS 82 ASP 83 GLY 84 THR 85 LYS 86 TYR 87 ARG 88 ILE 89 THR 90 ARG 91 ARG 92 PHE 93 LEU 94 LYS 95 GLY 96 TYR 97 SER 98 SER 99 GLY 100 GLU 101 ILE 102 HIS 103 ALA 104 MET 105 LYS 106 ARG 107 LEU 108 VAL 109 GLY 110 ASN 111 GLU 112 TRP 113 LYS 114 HIS 115 VAL 116 THR 117 GLU 118 PRO 119 SER 120 SER 121 LYS 122 ALA 123 ILE 124 SER 125 ALA 126 PHE 127 MET 128 GLU 129 LYS 130 LEU 131 ILE 132 PRO 133 TYR 134 ASN 135 ILE 136 PHE 137 LEU 138 ASN 139 ALA 140 ILE 141 TYR 142 ILE 143 ARG 144 GLN 145 GLY 146 GLN 147 ILE 148 ASP 149 ALA 150 ILE 151 LEU 152 GLU 153 SER 154 ASP 155 GLU 156 ALA 157 ARG 158 GLU 159 LYS 160 VAL 161 VAL 162 ARG 163 GLU 164 VAL 165 LEU 166 ASN 167 LEU 168 ASP 169 LYS 170 PHE 171 GLU 172 THR 173 ALA 174 TYR 175 LYS 176 LYS 177 LEU 178 SER 179 GLU 180 LEU 181 LYS 182 LYS 183 THR 184 ILE 185 ASN 186 ASN 187 ARG 188 ILE 189 LYS 190 GLU 191 TYR 192 ARG 193 ASP 194 ILE 195 LEU 196 ALA 197 ARG 198 THR 199 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_Pf_Rad50_NBD_(D829N_mutant)_B _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Pf_Rad50_NBD_(D829N_mutant)_B _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'DNA repair; ABC ATPase' stop_ _Details . _Residue_count 174 _Mol_residue_sequence ; RERVKKEIKDLEKAKDFTEE LIEKVKKYKALAREAALSKI GELASEIFAEFTEGKYSEVV VRAEENKVRLFVVWEGKERP LTFLSGGERIALGLAFRLAM SLYLAGEISLLILDEPTPYL NEERRRKLITIMERYLKKIP QVILVSHDEELKDAADHVIR ISLENGSSKVEVVS ; loop_ _Residue_seq_code _Residue_label 1 ARG 2 GLU 3 ARG 4 VAL 5 LYS 6 LYS 7 GLU 8 ILE 9 LYS 10 ASP 11 LEU 12 GLU 13 LYS 14 ALA 15 LYS 16 ASP 17 PHE 18 THR 19 GLU 20 GLU 21 LEU 22 ILE 23 GLU 24 LYS 25 VAL 26 LYS 27 LYS 28 TYR 29 LYS 30 ALA 31 LEU 32 ALA 33 ARG 34 GLU 35 ALA 36 ALA 37 LEU 38 SER 39 LYS 40 ILE 41 GLY 42 GLU 43 LEU 44 ALA 45 SER 46 GLU 47 ILE 48 PHE 49 ALA 50 GLU 51 PHE 52 THR 53 GLU 54 GLY 55 LYS 56 TYR 57 SER 58 GLU 59 VAL 60 VAL 61 VAL 62 ARG 63 ALA 64 GLU 65 GLU 66 ASN 67 LYS 68 VAL 69 ARG 70 LEU 71 PHE 72 VAL 73 VAL 74 TRP 75 GLU 76 GLY 77 LYS 78 GLU 79 ARG 80 PRO 81 LEU 82 THR 83 PHE 84 LEU 85 SER 86 GLY 87 GLY 88 GLU 89 ARG 90 ILE 91 ALA 92 LEU 93 GLY 94 LEU 95 ALA 96 PHE 97 ARG 98 LEU 99 ALA 100 MET 101 SER 102 LEU 103 TYR 104 LEU 105 ALA 106 GLY 107 GLU 108 ILE 109 SER 110 LEU 111 LEU 112 ILE 113 LEU 114 ASP 115 GLU 116 PRO 117 THR 118 PRO 119 TYR 120 LEU 121 ASN 122 GLU 123 GLU 124 ARG 125 ARG 126 ARG 127 LYS 128 LEU 129 ILE 130 THR 131 ILE 132 MET 133 GLU 134 ARG 135 TYR 136 LEU 137 LYS 138 LYS 139 ILE 140 PRO 141 GLN 142 VAL 143 ILE 144 LEU 145 VAL 146 SER 147 HIS 148 ASP 149 GLU 150 GLU 151 LEU 152 LYS 153 ASP 154 ALA 155 ALA 156 ASP 157 HIS 158 VAL 159 ILE 160 ARG 161 ILE 162 SER 163 LEU 164 GLU 165 ASN 166 GLY 167 SER 168 SER 169 LYS 170 VAL 171 GLU 172 VAL 173 VAL 174 SER 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 $Pf_Rad50_NBD_(D829N_mutant)_A . 2261 Archaea . Pyrococcus furiosus $Pf_Rad50_NBD_(D829N_mutant)_B . 2261 Archaea . Pyrococcus furiosus 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 _Details $Pf_Rad50_NBD_(D829N_mutant)_A 'recombinant technology' . Escherichia coli . pRSET 'Mutated a TEV cleavable His-Tag on N-terminus' $Pf_Rad50_NBD_(D829N_mutant)_B 'recombinant technology' . Escherichia coli . pRSET 'Mutated a TEV cleavable His-Tag on N-terminus' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Pf_Rad50_NBD_(D829N_mutant)_A 0.5 mM 'U-2H, Iled1-[13CH3], Leud/Valg-[13CH3,12CD3], Mete-[13CH3] (ILVM)' $Pf_Rad50_NBD_(D829N_mutant)_B 0.5 mM 'U-2H, Iled1-[13CH3], Leud/Valg-[13CH3,12CD3], Mete-[13CH3] (ILVM)' 'Pf Mre11' 0.5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model DD2 _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_13C,1H_methyl-TROSY_HMQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C,1H methyl-TROSY HMQC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 250 . mM pH 7 . pH pressure 1 . atm temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 13C,1H methyl-TROSY HMQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Rad50NBD (D829N), subunit A' _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 MET HE H 2.181 0.0014 1 2 2 2 MET CE C 17.877 0.0173 1 3 5 5 MET HE H 1.548 0.0014 1 4 5 5 MET CE C 17.967 0.0173 1 5 7 7 LEU HD1 H 0.595 0.0014 1 6 7 7 LEU HD2 H 0.681 0.0014 1 7 7 7 LEU CD1 C 25.170 0.0173 1 8 7 7 LEU CD2 C 23.130 0.0173 1 9 10 10 VAL HG1 H 0.883 0.0014 1 10 10 10 VAL HG2 H 0.945 0.0014 1 11 10 10 VAL CG1 C 19.940 0.0173 1 12 10 10 VAL CG2 C 21.058 0.0173 1 13 12 12 VAL HG1 H 0.889 0.0014 1 14 12 12 VAL HG2 H 0.715 0.0014 1 15 12 12 VAL CG1 C 22.747 0.0173 1 16 12 12 VAL CG2 C 21.659 0.0173 1 17 23 23 VAL HG1 H 0.273 0.0014 1 18 23 23 VAL HG2 H 0.677 0.0014 1 19 23 23 VAL CG1 C 21.982 0.0173 1 20 23 23 VAL CG2 C 21.929 0.0173 1 21 29 29 ILE HD1 H 0.933 0.0014 1 22 29 29 ILE CD1 C 14.371 0.0173 1 23 31 31 LEU HD1 H 0.836 0.0014 1 24 31 31 LEU HD2 H 0.741 0.0014 1 25 31 31 LEU CD1 C 23.900 0.0173 1 26 31 31 LEU CD2 C 27.201 0.0173 1 27 32 32 ILE HD1 H 0.887 0.0014 1 28 32 32 ILE CD1 C 12.967 0.0173 1 29 33 33 ILE HD1 H 0.773 0.0014 1 30 33 33 ILE CD1 C 14.013 0.0173 1 31 43 43 LEU HD1 H 0.852 0.0014 1 32 43 43 LEU HD2 H 0.687 0.0014 1 33 43 43 LEU CD1 C 25.446 0.0173 1 34 43 43 LEU CD2 C 23.534 0.0173 1 35 44 44 LEU HD1 H 0.711 0.0014 1 36 44 44 LEU HD2 H 0.988 0.0014 1 37 44 44 LEU CD1 C 21.804 0.0173 1 38 44 44 LEU CD2 C 22.811 0.0173 1 39 47 47 ILE HD1 H 0.794 0.0014 1 40 47 47 ILE CD1 C 13.237 0.0173 1 41 48 48 LEU HD1 H 0.807 0.0014 1 42 48 48 LEU HD2 H 0.745 0.0014 1 43 48 48 LEU CD1 C 23.457 0.0173 1 44 48 48 LEU CD2 C 24.865 0.0173 1 45 49 49 VAL HG1 H 0.636 0.0014 1 46 49 49 VAL HG2 H 1.049 0.0014 1 47 49 49 VAL CG1 C 21.482 0.0173 1 48 49 49 VAL CG2 C 23.281 0.0173 1 49 51 51 LEU HD1 H -0.168 0.0014 1 50 51 51 LEU HD2 H -0.119 0.0014 1 51 51 51 LEU CD1 C 25.977 0.0173 1 52 51 51 LEU CD2 C 22.601 0.0173 1 53 55 55 LEU HD1 H 0.595 0.0014 1 54 55 55 LEU HD2 H 0.609 0.0014 1 55 55 55 LEU CD1 C 23.041 0.0173 1 56 55 55 LEU CD2 C 25.024 0.0173 1 57 57 57 ILE HD1 H 0.854 0.0014 1 58 57 57 ILE CD1 C 13.234 0.0173 1 59 60 60 ILE HD1 H 0.918 0.0014 1 60 60 60 ILE CD1 C 13.173 0.0173 1 61 75 75 ILE HD1 H 0.568 0.0014 1 62 75 75 ILE CD1 C 13.928 0.0173 1 63 77 77 LEU HD1 H 0.934 0.0014 1 64 77 77 LEU HD2 H 0.827 0.0014 1 65 77 77 LEU CD1 C 25.863 0.0173 1 66 77 77 LEU CD2 C 27.054 0.0173 1 67 88 88 ILE HD1 H 1.153 0.0014 1 68 88 88 ILE CD1 C 15.145 0.0173 1 69 104 104 MET HE H 1.992 0.0014 1 70 104 104 MET CE C 20.513 0.0173 1 71 107 107 LEU HD1 H -0.622 0.0014 1 72 107 107 LEU HD2 H 0.353 0.0014 1 73 107 107 LEU CD1 C 20.643 0.0173 1 74 107 107 LEU CD2 C 25.563 0.0173 1 75 115 115 VAL HG1 H 0.704 0.0014 1 76 115 115 VAL HG2 H 0.692 0.0014 1 77 115 115 VAL CG1 C 21.094 0.0173 1 78 115 115 VAL CG2 C 21.363 0.0173 1 79 123 123 ILE HD1 H 0.728 0.0014 1 80 123 123 ILE CD1 C 15.031 0.0173 1 81 127 127 MET HE H 1.589 0.0014 1 82 127 127 MET CE C 16.443 0.0173 1 83 130 130 LEU HD1 H 0.804 0.0014 1 84 130 130 LEU HD2 H 0.722 0.0014 1 85 130 130 LEU CD1 C 24.638 0.0173 1 86 130 130 LEU CD2 C 24.287 0.0173 1 87 131 131 ILE HD1 H 0.907 0.0014 1 88 131 131 ILE CD1 C 14.306 0.0173 1 89 135 135 ILE HD1 H 0.825 0.0014 1 90 135 135 ILE CD1 C 10.150 0.0173 1 91 137 137 LEU HD1 H 0.815 0.0014 1 92 137 137 LEU HD2 H 0.683 0.0014 1 93 137 137 LEU CD1 C 24.114 0.0173 1 94 137 137 LEU CD2 C 24.245 0.0173 1 95 140 140 ILE HD1 H 0.777 0.0014 1 96 140 140 ILE CD1 C 13.538 0.0173 1 97 142 142 ILE HD1 H 0.675 0.0014 1 98 142 142 ILE CD1 C 11.802 0.0173 1 99 147 147 ILE HD1 H 0.851 0.0014 1 100 147 147 ILE CD1 C 12.403 0.0173 1 101 150 150 ILE HD1 H 1.061 0.0014 1 102 150 150 ILE CD1 C 15.221 0.0173 1 103 151 151 LEU HD1 H 0.870 0.0014 1 104 151 151 LEU HD2 H 0.726 0.0014 1 105 151 151 LEU CD1 C 25.025 0.0173 1 106 151 151 LEU CD2 C 22.176 0.0173 1 107 160 160 VAL HG1 H 1.205 0.0014 1 108 160 160 VAL CG1 C 23.307 0.0173 1 109 161 161 VAL CG1 C 23.289 0.0173 1 110 164 164 VAL HG1 H 1.097 0.0014 1 111 164 164 VAL HG2 H 1.015 0.0014 1 112 164 164 VAL CG1 C 23.424 0.0173 1 113 164 164 VAL CG2 C 23.388 0.0173 1 114 165 165 LEU HD1 H 0.711 0.0014 1 115 165 165 LEU HD2 H 0.922 0.0014 1 116 165 165 LEU CD1 C 25.882 0.0173 1 117 165 165 LEU CD2 C 22.361 0.0173 1 118 167 167 LEU HD1 H 0.867 0.0014 1 119 167 167 LEU CD1 C 22.315 0.0173 1 120 180 180 LEU HD1 H 0.803 0.0014 1 121 180 180 LEU HD2 H 0.958 0.0014 1 122 180 180 LEU CD1 C 25.744 0.0173 1 123 180 180 LEU CD2 C 27.267 0.0173 1 124 184 184 ILE HD1 H 0.787 0.0014 1 125 184 184 ILE CD1 C 14.501 0.0173 1 126 194 194 ILE HD1 H 0.893 0.0014 1 127 194 194 ILE CD1 C 14.577 0.0173 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 13C,1H methyl-TROSY HMQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Rad50NBD (D829N), subunit B' _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 VAL HG1 H 0.931 0.0014 1 2 4 4 VAL CG1 C 22.352 0.0173 1 3 8 8 ILE HD1 H 0.876 0.0014 1 4 8 8 ILE CD1 C 13.854 0.0173 1 5 11 11 LEU HD1 H 0.973 0.0014 1 6 11 11 LEU HD2 H 0.906 0.0014 1 7 11 11 LEU CD1 C 23.079 0.0173 1 8 11 11 LEU CD2 C 24.029 0.0173 1 9 21 21 LEU HD2 H 1.261 0.0014 1 10 21 21 LEU CD2 C 24.463 0.0173 1 11 22 22 ILE HD1 H 0.762 0.0014 1 12 22 22 ILE CD1 C 13.657 0.0173 1 13 25 25 VAL HG1 H 1.304 0.0014 1 14 25 25 VAL CG1 C 23.435 0.0173 1 15 37 37 LEU HD1 H 0.902 0.0014 1 16 37 37 LEU HD2 H 0.828 0.0014 1 17 37 37 LEU CD1 C 26.412 0.0173 1 18 37 37 LEU CD2 C 22.122 0.0173 1 19 40 40 ILE HD1 H 0.430 0.0014 1 20 40 40 ILE CD1 C 14.418 0.0173 1 21 43 43 LEU HD1 H 1.033 0.0014 1 22 43 43 LEU HD2 H 1.012 0.0014 1 23 43 43 LEU CD1 C 25.574 0.0173 1 24 43 43 LEU CD2 C 22.495 0.0173 1 25 47 47 ILE HD1 H 0.881 0.0014 1 26 47 47 ILE CD1 C 12.923 0.0173 1 27 59 59 VAL HG1 H 0.739 0.0014 1 28 59 59 VAL HG2 H 0.774 0.0014 1 29 59 59 VAL CG1 C 21.364 0.0173 1 30 59 59 VAL CG2 C 21.680 0.0173 1 31 60 60 VAL HG1 H 0.852 0.0014 1 32 60 60 VAL HG2 H 0.794 0.0014 1 33 60 60 VAL CG1 C 20.637 0.0173 1 34 60 60 VAL CG2 C 20.720 0.0173 1 35 61 61 VAL HG1 H 0.911 0.0014 1 36 61 61 VAL HG2 H 0.908 0.0014 1 37 61 61 VAL CG1 C 22.631 0.0173 1 38 61 61 VAL CG2 C 21.383 0.0173 1 39 68 68 VAL HG1 H 0.774 0.0014 1 40 68 68 VAL HG2 H 1.018 0.0014 1 41 68 68 VAL CG1 C 21.626 0.0173 1 42 68 68 VAL CG2 C 22.084 0.0173 1 43 70 70 LEU HD1 H 0.259 0.0014 1 44 70 70 LEU HD2 H 0.321 0.0014 1 45 70 70 LEU CD1 C 24.773 0.0173 1 46 70 70 LEU CD2 C 24.247 0.0173 1 47 72 72 VAL HG1 H 0.765 0.0014 1 48 72 72 VAL HG2 H 0.772 0.0014 1 49 72 72 VAL CG1 C 22.307 0.0173 1 50 72 72 VAL CG2 C 19.993 0.0173 1 51 73 73 VAL HG1 H 0.781 0.0014 1 52 73 73 VAL HG2 H 0.794 0.0014 1 53 73 73 VAL CG1 C 20.860 0.0173 1 54 73 73 VAL CG2 C 22.167 0.0173 1 55 81 81 LEU HD1 H 0.774 0.0014 1 56 81 81 LEU HD2 H 0.681 0.0014 1 57 81 81 LEU CD1 C 25.250 0.0173 1 58 81 81 LEU CD2 C 24.180 0.0173 1 59 84 84 LEU HD1 H 0.790 0.0014 1 60 84 84 LEU HD2 H 0.711 0.0014 1 61 84 84 LEU CD1 C 26.433 0.0173 1 62 84 84 LEU CD2 C 23.344 0.0173 1 63 90 90 ILE HD1 H 0.897 0.0014 1 64 90 90 ILE CD1 C 13.052 0.0173 1 65 92 92 LEU HD1 H 0.054 0.0014 1 66 92 92 LEU HD2 H 0.311 0.0014 1 67 92 92 LEU CD1 C 22.073 0.0173 1 68 92 92 LEU CD2 C 25.952 0.0173 1 69 94 94 LEU HD1 H 0.871 0.0014 1 70 94 94 LEU HD2 H 0.908 0.0014 1 71 94 94 LEU CD1 C 24.913 0.0173 1 72 94 94 LEU CD2 C 24.117 0.0173 1 73 98 98 LEU HD1 H 1.003 0.0014 1 74 98 98 LEU HD2 H 0.992 0.0014 1 75 98 98 LEU CD1 C 25.513 0.0173 1 76 98 98 LEU CD2 C 23.547 0.0173 1 77 100 100 MET HE H 1.906 0.0014 1 78 100 100 MET CE C 18.240 0.0173 1 79 102 102 LEU HD1 H 0.934 0.0014 1 80 102 102 LEU HD2 H 0.953 0.0014 1 81 102 102 LEU CD1 C 23.760 0.0173 1 82 102 102 LEU CD2 C 25.319 0.0173 1 83 104 104 LEU HD1 H 0.934 0.0014 1 84 104 104 LEU HD2 H 1.024 0.0014 1 85 104 104 LEU CD1 C 25.796 0.0173 1 86 104 104 LEU CD2 C 23.331 0.0173 1 87 108 108 ILE HD1 H 0.704 0.0014 1 88 108 108 ILE CD1 C 13.280 0.0173 1 89 110 110 LEU HD2 H 0.783 0.0014 1 90 110 110 LEU CD2 C 26.418 0.0173 1 91 111 111 LEU HD1 H 1.075 0.0014 1 92 111 111 LEU HD2 H 0.997 0.0014 1 93 111 111 LEU CD1 C 24.074 0.0173 1 94 111 111 LEU CD2 C 26.263 0.0173 1 95 112 112 ILE HD1 H 0.689 0.0014 1 96 112 112 ILE CD1 C 13.280 0.0173 1 97 113 113 LEU HD1 H 0.909 0.0014 1 98 113 113 LEU HD2 H 0.856 0.0014 1 99 113 113 LEU CD1 C 26.346 0.0173 1 100 113 113 LEU CD2 C 25.563 0.0173 1 101 128 128 LEU HD1 H 0.796 0.0014 1 102 128 128 LEU HD2 H 0.870 0.0014 1 103 128 128 LEU CD1 C 23.026 0.0173 1 104 128 128 LEU CD2 C 25.781 0.0173 1 105 129 129 ILE HD1 H 0.856 0.0014 1 106 129 129 ILE CD1 C 13.340 0.0173 1 107 131 131 ILE HD1 H 0.378 0.0014 1 108 131 131 ILE CD1 C 13.762 0.0173 1 109 132 132 MET HE H 1.999 0.0014 1 110 132 132 MET CE C 16.772 0.0173 1 111 136 136 LEU HD1 H 1.012 0.0014 1 112 136 136 LEU CD1 C 22.543 0.0173 1 113 139 139 ILE HD1 H 0.842 0.0014 1 114 139 139 ILE CD1 C 12.820 0.0173 1 115 142 142 VAL HG1 H 0.951 0.0014 1 116 142 142 VAL HG2 H 1.078 0.0014 1 117 142 142 VAL CG1 C 20.995 0.0173 1 118 142 142 VAL CG2 C 23.013 0.0173 1 119 143 143 ILE HD1 H 0.135 0.0014 1 120 143 143 ILE CD1 C 12.575 0.0173 1 121 144 144 LEU HD1 H 0.887 0.0014 1 122 144 144 LEU HD2 H 0.833 0.0014 1 123 144 144 LEU CD1 C 25.166 0.0173 1 124 144 144 LEU CD2 C 25.515 0.0173 1 125 151 151 LEU HD1 H 0.871 0.0014 1 126 151 151 LEU HD2 H 0.769 0.0014 1 127 151 151 LEU CD1 C 25.141 0.0173 1 128 151 151 LEU CD2 C 22.512 0.0173 1 129 158 158 VAL HG1 H 0.983 0.0014 1 130 158 158 VAL HG2 H 0.856 0.0014 1 131 158 158 VAL CG1 C 22.400 0.0173 1 132 158 158 VAL CG2 C 21.603 0.0173 1 133 159 159 ILE HD1 H 0.825 0.0014 1 134 159 159 ILE CD1 C 14.546 0.0173 1 135 161 161 ILE HD1 H 0.776 0.0014 1 136 161 161 ILE CD1 C 13.126 0.0173 1 137 163 163 LEU HD1 H 0.712 0.0014 1 138 163 163 LEU HD2 H 0.736 0.0014 1 139 163 163 LEU CD1 C 23.881 0.0173 1 140 163 163 LEU CD2 C 24.252 0.0173 1 141 170 170 VAL HG1 H 1.046 0.0014 1 142 170 170 VAL HG2 H 0.931 0.0014 1 143 170 170 VAL CG1 C 21.592 0.0173 1 144 170 170 VAL CG2 C 21.636 0.0173 1 145 173 173 VAL HG1 H 0.917 0.0014 1 146 173 173 VAL HG2 H 0.967 0.0014 1 147 173 173 VAL CG1 C 21.517 0.0173 1 148 173 173 VAL CG2 C 20.910 0.0173 1 stop_ save_