data_50297 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; ScCM:Apo state, ScCM:YY state, and ScCM:WW state methyl axis order paramaters for Ile and Thr residues. ; _BMRB_accession_number 50297 _BMRB_flat_file_name bmr50297.str _Entry_type original _Submission_date 2020-05-26 _Accession_date 2020-05-26 _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 Gorman Scott D. . 2 Boehr David D. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count S2_parameters 3 stop_ loop_ _Data_type _Data_type_count "order parameters" 109 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-10-01 update BMRB 'update entry citation' 2020-06-02 original author 'original release' stop_ _Original_release_date 2020-05-27 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Different solvent and conformational entropy contributions to the allosteric activation and inhibition mechanisms of yeast chorismate mutase ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32538627 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gorman Scott D. . 2 Winston Dennis S. . 3 Sahu Debashish . . 4 Boehr David D. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 59 _Journal_issue 27 _Journal_ISSN 1520-4995 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2528 _Page_last 2540 _Year 2020 _Details . loop_ _Keyword 'Allosteric regulation' Allostery 'Aromatic amino acids' 'Chorismate Mutase' Entropy 'Entropy meter' 'Heat Capacity' 'Isothermal Titatration Calorimetry' 'Ligand binding' 'Methyl axis order paramaters' 'NMR spectroscopy' 'Saccharomyces cerevisiae chorismate mutase' ScCM 'Shikimic acid pathway' Tryptophan Tyrosine 'Variable Temperature' 'Water in ligand binding' 'Yeast chorismate mutase' stop_ save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name 'ScCM homodimer, Saccharomyces cerevisiae chorismate mutase' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'ScCM, Monomer 1' $entity_1 'ScCM, Monomer 2' $entity_1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'Conversion of chorismic acid to prephenic acid' stop_ _Database_query_date . _Details 'ScCM homodimer' save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'Chorismate mutase (Hydroxyphenylpyruvate synthase) that converts chorismate to prephenate.' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 264 _Mol_residue_sequence ; MDFTKPETVLNLQNIRDELV RMEDSIIFKFIERSHFATCP SVYEANHPGLEIPNFKGSFL DWALSNLEIAHSRIRRFESP DETPFFPDKIQKSFLPSINY PQILAPYAPEVNYNDKIKKV YIEKIIPLISKRDGDDKNNF GSVATRDIECLQSLSRRIHF GKFVAEAKFQSDIPLYTKLI KSKDVEGIMKNITNSAVEEK ILERLTKKAEVYGVDPTNES GERRITPEYLVKIYKEIVIP ITKEVEVEYLLRRLEESREN LYFQ ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASP 3 PHE 4 THR 5 LYS 6 PRO 7 GLU 8 THR 9 VAL 10 LEU 11 ASN 12 LEU 13 GLN 14 ASN 15 ILE 16 ARG 17 ASP 18 GLU 19 LEU 20 VAL 21 ARG 22 MET 23 GLU 24 ASP 25 SER 26 ILE 27 ILE 28 PHE 29 LYS 30 PHE 31 ILE 32 GLU 33 ARG 34 SER 35 HIS 36 PHE 37 ALA 38 THR 39 CYS 40 PRO 41 SER 42 VAL 43 TYR 44 GLU 45 ALA 46 ASN 47 HIS 48 PRO 49 GLY 50 LEU 51 GLU 52 ILE 53 PRO 54 ASN 55 PHE 56 LYS 57 GLY 58 SER 59 PHE 60 LEU 61 ASP 62 TRP 63 ALA 64 LEU 65 SER 66 ASN 67 LEU 68 GLU 69 ILE 70 ALA 71 HIS 72 SER 73 ARG 74 ILE 75 ARG 76 ARG 77 PHE 78 GLU 79 SER 80 PRO 81 ASP 82 GLU 83 THR 84 PRO 85 PHE 86 PHE 87 PRO 88 ASP 89 LYS 90 ILE 91 GLN 92 LYS 93 SER 94 PHE 95 LEU 96 PRO 97 SER 98 ILE 99 ASN 100 TYR 101 PRO 102 GLN 103 ILE 104 LEU 105 ALA 106 PRO 107 TYR 108 ALA 109 PRO 110 GLU 111 VAL 112 ASN 113 TYR 114 ASN 115 ASP 116 LYS 117 ILE 118 LYS 119 LYS 120 VAL 121 TYR 122 ILE 123 GLU 124 LYS 125 ILE 126 ILE 127 PRO 128 LEU 129 ILE 130 SER 131 LYS 132 ARG 133 ASP 134 GLY 135 ASP 136 ASP 137 LYS 138 ASN 139 ASN 140 PHE 141 GLY 142 SER 143 VAL 144 ALA 145 THR 146 ARG 147 ASP 148 ILE 149 GLU 150 CYS 151 LEU 152 GLN 153 SER 154 LEU 155 SER 156 ARG 157 ARG 158 ILE 159 HIS 160 PHE 161 GLY 162 LYS 163 PHE 164 VAL 165 ALA 166 GLU 167 ALA 168 LYS 169 PHE 170 GLN 171 SER 172 ASP 173 ILE 174 PRO 175 LEU 176 TYR 177 THR 178 LYS 179 LEU 180 ILE 181 LYS 182 SER 183 LYS 184 ASP 185 VAL 186 GLU 187 GLY 188 ILE 189 MET 190 LYS 191 ASN 192 ILE 193 THR 194 ASN 195 SER 196 ALA 197 VAL 198 GLU 199 GLU 200 LYS 201 ILE 202 LEU 203 GLU 204 ARG 205 LEU 206 THR 207 LYS 208 LYS 209 ALA 210 GLU 211 VAL 212 TYR 213 GLY 214 VAL 215 ASP 216 PRO 217 THR 218 ASN 219 GLU 220 SER 221 GLY 222 GLU 223 ARG 224 ARG 225 ILE 226 THR 227 PRO 228 GLU 229 TYR 230 LEU 231 VAL 232 LYS 233 ILE 234 TYR 235 LYS 236 GLU 237 ILE 238 VAL 239 ILE 240 PRO 241 ILE 242 THR 243 LYS 244 GLU 245 VAL 246 GLU 247 VAL 248 GLU 249 TYR 250 LEU 251 LEU 252 ARG 253 ARG 254 LEU 255 GLU 256 GLU 257 SER 258 ARG 259 GLU 260 ASN 261 LEU 262 TYR 263 PHE 264 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2CSM . . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 "baker's yeast" 4932 Eukaryota Fungi Saccharomyces cerevisiae ARO7 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . Escherichia coli BL21(DE3)* plasmid pEX-C-His stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 0.365 mM (homodimer []) Ile and Thr terminal methyl 13CH3 labeled, otherwise deuterated ScCM dissolved in pH 6.8 buffer containing: 50 mM potassium phosphate 2 mM beta-mercaptoethanol 0.02% sodium azide 100% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.365 mM '[U-100% 2H; 100% 1H HD1-Ile; 100% 13C CD1-Ile; 100% 1H HG2-Thr; 100% 13C CG2-Thr]' 'potassium phosphate' 50 mM 'natural abundance' beta-mercaptoethanol 2 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details ; 0.365 mM (homodimer []) Ile and Thr terminal methyl 13CH3 labeled, otherwise deuterated ScCM dissolved in pH 6.8 buffer containing: 2.5 mM Tyr 50 mM potassium phosphate 2 mM beta-mercaptoethanol 0.02% sodium azide 100% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.365 mM '[U-100% 2H; 100% 1H HD1-Ile; 100% 13C CD1-Ile; 100% 1H HG2-Thr; 100% 13C CG2-Thr]' Tyrosine 2.5 mM 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' beta-mercaptoethanol 2 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details ; 0.365 mM (homodimer []) Ile and Thr terminal methyl 13CH3 labeled, otherwise deuterated ScCM dissolved in pH 6.8 buffer containing: 3 mM Trp 50 mM potassium phosphate 2 mM beta-mercaptoethanol 0.02% sodium azide 100% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.365 mM '[U-100% 2H; 100% 1H HD1-Ile; 100% 13C CD1-Ile; 100% 1H HG2-Thr; 100% 13C CG2-Thr]' Tryptophan 3 mM 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' beta-mercaptoethanol 2 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TOPSPIN _Version 3.2 loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version . loop_ _Task 'data analysis' 'peak picking' processing stop_ _Details . save_ save_software_3 _Saveframe_category software _Name Matlab _Version 2019 loop_ _Task 'data analysis' stop_ _Details 'Fitting for dipolar relaxation rates, order parameter calculation, etc.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength '600 MHz' _Details . save_ ############################# # NMR applied experiments # ############################# save_Intra-methyl_1H-1H_dipolar_cross-correlated_spin_relaxation_1 _Saveframe_category NMR_applied_experiment _Experiment_name 'Intra-methyl 1H-1H dipolar cross-correlated spin relaxation' _Sample_label $sample_1 save_ save_Intra-methyl_1H-1H_dipolar_cross-correlated_spin_relaxation_2 _Saveframe_category NMR_applied_experiment _Experiment_name 'Intra-methyl 1H-1H dipolar cross-correlated spin relaxation' _Sample_label $sample_2 save_ save_Intra-methyl_1H-1H_dipolar_cross-correlated_spin_relaxation_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'Intra-methyl 1H-1H dipolar cross-correlated spin relaxation' _Sample_label $sample_3 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' 50 . mM pH 6.8 . pH pressure 1 . atm temperature 300 . K stop_ save_ save_order_parameters_1 _Saveframe_category S2_parameters _Details . loop_ _Software_label $software_3 stop_ loop_ _Experiment_label $Intra-methyl_1H-1H_dipolar_cross-correlated_spin_relaxation_1 stop_ loop_ _Sample_label $sample_1 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Mol_system_component_name 'ScCM, Monomer 1' _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 4 THR CG2 . 0.730638583092832 0.030217347293355 . . . . . . . . . . . . 8 THR CG2 . 0.558022659153493 0.0190227625628901 . . . . . . . . . . . . 15 ILE CD1 . 0.774217771040379 0.0269764781497522 . . . . . . . . . . . . 26 ILE CD1 . 0.974305597055677 0.0422979498211001 . . . . . . . . . . . . 27 ILE CD1 . 0.420234898254777 0.0163405740398208 . . . . . . . . . . . . 31 ILE CD1 . 0.75613650218266 0.0321650239483974 . . . . . . . . . . . . 38 THR CG2 . 0.530471355894673 0.0192493680088554 . . . . . . . . . . . . 69 ILE CD1 . 0.648532577104735 0.0554170778629446 . . . . . . . . . . . . 90 ILE CD1 . 0.725936276446091 0.0431539561120351 . . . . . . . . . . . . 103 ILE CD1 . 0.697311985572749 0.0243269044126279 . . . . . . . . . . . . 117 ILE CD1 . 0.648640734205709 0.0243371126104424 . . . . . . . . . . . . 122 ILE CD1 . 0.662601914226834 0.0233595048275403 . . . . . . . . . . . . 125 ILE CD1 . 0.607734674805709 0.0222767433366869 . . . . . . . . . . . . 126 ILE CD1 . 0.313955629942522 0.0140775593737511 . . . . . . . . . . . . 129 ILE CD1 . 0.735842619210834 0.0267341609586826 . . . . . . . . . . . . 148 ILE CD1 . 0.249539544590835 0.00846514919470694 . . . . . . . . . . . . 158 ILE CD1 . 0.450679801486423 0.0265613106782877 . . . . . . . . . . . . 173 ILE CD1 . 0.53218891153763 0.01777114232707 . . . . . . . . . . . . 177 THR CG2 . 1.00860756520459 0.0346963354735053 . . . . . . . . . . . . 180 ILE CD1 . 0.793372548479968 0.028100143035458 . . . . . . . . . . . . 188 ILE CD1 . 0.197783349205121 0.0113021904117269 . . . . . . . . . . . . 192 ILE CD1 . 0.480143325902539 0.0171483477247387 . . . . . . . . . . . . 193 THR CG2 . 0.418124764899809 0.0141296967050144 . . . . . . . . . . . . 201 ILE CD1 . 0.721052675647509 0.024465447641657 . . . . . . . . . . . . 206 THR CG2 . 0.864080307663881 0.0292473098687404 . . . . . . . . . . . . 217 THR CG2 . 0.990341692983609 0.0600142627613506 . . . . . . . . . . . . 225 ILE CD1 . 0.238629279033832 0.00850494251126543 . . . . . . . . . . . . 226 THR CG2 . 0.838802996186286 0.0290101425801776 . . . . . . . . . . . . 233 ILE CD1 . 0.28507241776837 0.011635319031955 . . . . . . . . . . . . 237 ILE CD1 . 0.339207595261388 0.0115395792450701 . . . . . . . . . . . . 239 ILE CD1 . 0.624494996631578 0.0215566911098152 . . . . . . . . . . . . 241 ILE CD1 . 0.801617295041582 0.0289179401945198 . . . . . . . . . . . . 242 THR CG2 . 0.183047258951407 0.00613898902709369 . . . . . . . . . . . . stop_ _Tau_s_value_units . save_ save_order_parameters_2 _Saveframe_category S2_parameters _Details . loop_ _Software_label $software_3 stop_ loop_ _Experiment_label $Intra-methyl_1H-1H_dipolar_cross-correlated_spin_relaxation_2 stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Mol_system_component_name 'ScCM, Monomer 1' _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 4 THR CG2 . 0.798656984074391 0.0289258331588804 . . . . . . . . . . . . 8 THR CG2 . 0.648136672565141 0.0216084031251735 . . . . . . . . . . . . 15 ILE CD1 . 0.535850745113064 0.0183398597372687 . . . . . . . . . . . . 26 ILE CD1 . 1.09952468197609 0.0411964539312691 . . . . . . . . . . . . 27 ILE CD1 . 0.451196555099401 0.0158660284965958 . . . . . . . . . . . . 31 ILE CD1 . 0.8765596093046 0.0320466545230002 . . . . . . . . . . . . 38 THR CG2 . 0.548833886880147 0.0199871307010956 . . . . . . . . . . . . 52 ILE CD1 . 0.477971686484554 0.0399024107517054 . . . . . . . . . . . . 69 ILE CD1 . 0.778448035745803 0.0270098258979143 . . . . . . . . . . . . 74 ILE CD1 . 0.670095771179284 0.0246207994894134 . . . . . . . . . . . . 83 THR CG2 . 0.668896024360032 0.0236857377491613 . . . . . . . . . . . . 90 ILE CD1 . 0.80013929899495 0.0324056318777581 . . . . . . . . . . . . 98 ILE CD1 . 0.486231074146184 0.0188630671937925 . . . . . . . . . . . . 103 ILE CD1 . 0.696980359695088 0.0231709980670177 . . . . . . . . . . . . 117 ILE CD1 . 0.630517171218212 0.025452181245647 . . . . . . . . . . . . 122 ILE CD1 . 0.707315082412138 0.0241769754665115 . . . . . . . . . . . . 125 ILE CD1 . 0.660497646972615 0.0236262549729633 . . . . . . . . . . . . 126 ILE CD1 . 0.302694794628092 0.0123709892028944 . . . . . . . . . . . . 129 ILE CD1 . 0.751570773041709 0.0266928399824035 . . . . . . . . . . . . 145 THR CG2 . 0.842372473949781 0.0314778645417061 . . . . . . . . . . . . 148 ILE CD1 . 0.370318390665429 0.0132155183616871 . . . . . . . . . . . . 158 ILE CD1 . 0.497044692350304 0.0248097035716223 . . . . . . . . . . . . 173 ILE CD1 . 0.537778906869229 0.0174575989606543 . . . . . . . . . . . . 177 THR CG2 . 0.907647701960526 0.0310097665451083 . . . . . . . . . . . . 180 ILE CD1 . 0.895846718039227 0.0310209105633054 . . . . . . . . . . . . 188 ILE CD1 . 0.619144312762067 0.0210218152677563 . . . . . . . . . . . . 192 ILE CD1 . 0.530628763753606 0.0178852751684756 . . . . . . . . . . . . 193 THR CG2 . 0.359759582024385 0.0119284200791696 . . . . . . . . . . . . 201 ILE CD1 . 0.794269626848727 0.0264022190863425 . . . . . . . . . . . . 206 THR CG2 . 0.841525104032397 0.0278521707369688 . . . . . . . . . . . . 217 THR CG2 . 0.853179148863168 0.0391394118316537 . . . . . . . . . . . . 225 ILE CD1 . 0.24741914334637 0.00848588525996944 . . . . . . . . . . . . 226 THR CG2 . 0.742911244621738 0.0254778478337917 . . . . . . . . . . . . 233 ILE CD1 . 0.323317304387524 0.0116449069674223 . . . . . . . . . . . . 237 ILE CD1 . 0.378984885051797 0.0125100484075447 . . . . . . . . . . . . 239 ILE CD1 . 0.570200930850177 0.0194801232747055 . . . . . . . . . . . . 241 ILE CD1 . 0.839600640529142 0.0305373575663605 . . . . . . . . . . . . 242 THR CG2 . 0.181473217161907 0.00584297252064077 . . . . . . . . . . . . stop_ _Tau_s_value_units . save_ save_order_parameters_3 _Saveframe_category S2_parameters _Details . loop_ _Software_label $software_3 stop_ loop_ _Experiment_label $Intra-methyl_1H-1H_dipolar_cross-correlated_spin_relaxation_3 stop_ loop_ _Sample_label $sample_3 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Mol_system_component_name 'ScCM, Monomer 1' _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 4 THR CG2 . 0.869924420490556 0.0306291082630371 . . . . . . . . . . . . 8 THR CG2 . 0.66170895622675 0.022259651451847 . . . . . . . . . . . . 15 ILE CD1 . 0.481162307470982 0.0167659908641004 . . . . . . . . . . . . 26 ILE CD1 . 1.12099735679531 0.0549904244532411 . . . . . . . . . . . . 27 ILE CD1 . 0.494754098547171 0.0239686877275607 . . . . . . . . . . . . 31 ILE CD1 . 0.747057183868256 0.0337146038313649 . . . . . . . . . . . . 38 THR CG2 . 0.52418462487211 0.0188081573550851 . . . . . . . . . . . . 52 ILE CD1 . 0.350247293986486 0.0152825053594331 . . . . . . . . . . . . 69 ILE CD1 . 0.744583894897257 0.0253336977841174 . . . . . . . . . . . . 74 ILE CD1 . 0.997147588279219 0.050592760612127 . . . . . . . . . . . . 83 THR CG2 . 0.750551205864809 0.026811212983466 . . . . . . . . . . . . 90 ILE CD1 . 0.678119465101112 0.0230237719874657 . . . . . . . . . . . . 98 ILE CD1 . 0.471248953669685 0.0174805671506995 . . . . . . . . . . . . 103 ILE CD1 . 0.725565351507684 0.0244439943164285 . . . . . . . . . . . . 117 ILE CD1 . 0.715894844238319 0.0279314223654516 . . . . . . . . . . . . 122 ILE CD1 . 0.726019945657803 0.0249282057888577 . . . . . . . . . . . . 125 ILE CD1 . 0.676718031669155 0.024390235474459 . . . . . . . . . . . . 126 ILE CD1 . 0.329877713410439 0.025404378493777 . . . . . . . . . . . . 129 ILE CD1 . 0.756926982904048 0.0272036782622217 . . . . . . . . . . . . 145 THR CG2 . 0.646862302422986 0.0723923287161136 . . . . . . . . . . . . 148 ILE CD1 . 0.971857508855197 0.0385005432327237 . . . . . . . . . . . . 158 ILE CD1 . 0.581103119527667 0.0248195515591004 . . . . . . . . . . . . 173 ILE CD1 . 0.554971593415931 0.0184652379184329 . . . . . . . . . . . . 177 THR CG2 . 1.00176246413139 0.0340763935059173 . . . . . . . . . . . . 180 ILE CD1 . 0.855996117478016 0.0299287589820083 . . . . . . . . . . . . 188 ILE CD1 . 0.678026356431428 0.0231778216973738 . . . . . . . . . . . . 192 ILE CD1 . 0.542507856828963 0.0184733718769328 . . . . . . . . . . . . 193 THR CG2 . 0.435597602261293 0.0146217981751578 . . . . . . . . . . . . 201 ILE CD1 . 0.787563640335837 0.0271172339519722 . . . . . . . . . . . . 206 THR CG2 . 0.852627981123191 0.0287463694644458 . . . . . . . . . . . . 217 THR CG2 . 0.580145316385552 0.0350766322166351 . . . . . . . . . . . . 225 ILE CD1 . 0.238433827813779 0.00948625226523211 . . . . . . . . . . . . 226 THR CG2 . 0.912005368327411 0.0327550026298443 . . . . . . . . . . . . 233 ILE CD1 . 0.352628762432236 0.0130174695295604 . . . . . . . . . . . . 237 ILE CD1 . 0.403473104897328 0.014187856137801 . . . . . . . . . . . . 239 ILE CD1 . 0.597278927164745 0.0208700259541969 . . . . . . . . . . . . 241 ILE CD1 . 0.860741284763085 0.0311941830446546 . . . . . . . . . . . . 242 THR CG2 . 0.20847528378159 0.00690900427100603 . . . . . . . . . . . . stop_ _Tau_s_value_units . save_