###################### # Order parameters # ###################### save_order_parameters_1 _Order_parameter_list.Sf_category order_parameters _Order_parameter_list.Sf_framecode order_parameters_1 _Order_parameter_list.Entry_ID 50297 _Order_parameter_list.ID 1 _Order_parameter_list.Name ScCM:Apo _Order_parameter_list.Sample_condition_list_ID 1 _Order_parameter_list.Sample_condition_list_label $sample_conditions_1 _Order_parameter_list.Tau_e_val_units . _Order_parameter_list.Tau_f_val_units . _Order_parameter_list.Tau_s_val_units . _Order_parameter_list.Rex_field_strength . _Order_parameter_list.Rex_val_units . _Order_parameter_list.Details . _Order_parameter_list.Text_data_format . _Order_parameter_list.Text_data . loop_ _Order_parameter_experiment.Experiment_ID _Order_parameter_experiment.Experiment_name _Order_parameter_experiment.Sample_ID _Order_parameter_experiment.Sample_label _Order_parameter_experiment.Sample_state _Order_parameter_experiment.Entry_ID _Order_parameter_experiment.Order_parameter_list_ID 1 'Intra-methyl 1H-1H dipolar cross-correlated spin relaxation' 1 $sample_1 . 50297 1 stop_ loop_ _Order_parameter_software.Software_ID _Order_parameter_software.Software_label _Order_parameter_software.Method_ID _Order_parameter_software.Method_label _Order_parameter_software.Entry_ID _Order_parameter_software.Order_parameter_list_ID 3 $software_3 . . 50297 1 stop_ loop_ _Order_param.ID _Order_param.Assembly_atom_ID _Order_param.Entity_assembly_ID _Order_param.Entity_ID _Order_param.Comp_index_ID _Order_param.Seq_ID _Order_param.Comp_ID _Order_param.Atom_ID _Order_param.Atom_type _Order_param.Atom_isotope_number _Order_param.Order_param_val _Order_param.Order_param_val_fit_err _Order_param.Tau_e_val _Order_param.Tau_e_val_fit_err _Order_param.Tau_f_val _Order_param.Tau_f_val_fit_err _Order_param.Tau_s_val _Order_param.Tau_s_val_fit_err _Order_param.Rex_val _Order_param.Rex_val_fit_err _Order_param.Model_free_sum_squared_errs _Order_param.Model_fit _Order_param.Sf2_val _Order_param.Sf2_val_fit_err _Order_param.Ss2_val _Order_param.Ss2_val_fit_err _Order_param.SH2_val _Order_param.SH2_val_fit_err _Order_param.SN2_val _Order_param.SN2_val_fit_err _Order_param.Resonance_ID _Order_param.Auth_entity_assembly_ID _Order_param.Auth_seq_ID _Order_param.Auth_comp_ID _Order_param.Auth_atom_ID _Order_param.Entry_ID _Order_param.Order_parameter_list_ID 1 . 1 1 4 4 THR CG2 C 13 0.730638583092832 0.030217347293355 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 2 . 1 1 8 8 THR CG2 C 13 0.558022659153493 0.0190227625628901 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 3 . 1 1 15 15 ILE CD1 C 13 0.774217771040379 0.0269764781497522 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 4 . 1 1 26 26 ILE CD1 C 13 0.974305597055677 0.0422979498211001 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 5 . 1 1 27 27 ILE CD1 C 13 0.420234898254777 0.0163405740398208 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 6 . 1 1 31 31 ILE CD1 C 13 0.75613650218266 0.0321650239483974 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 7 . 1 1 38 38 THR CG2 C 13 0.530471355894673 0.0192493680088554 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 8 . 1 1 69 69 ILE CD1 C 13 0.648532577104735 0.0554170778629446 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 9 . 1 1 90 90 ILE CD1 C 13 0.725936276446091 0.0431539561120351 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 10 . 1 1 103 103 ILE CD1 C 13 0.697311985572749 0.0243269044126279 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 11 . 1 1 117 117 ILE CD1 C 13 0.648640734205709 0.0243371126104424 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 12 . 1 1 122 122 ILE CD1 C 13 0.662601914226834 0.0233595048275403 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 13 . 1 1 125 125 ILE CD1 C 13 0.607734674805709 0.0222767433366869 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 14 . 1 1 126 126 ILE CD1 C 13 0.313955629942522 0.0140775593737511 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 15 . 1 1 129 129 ILE CD1 C 13 0.735842619210834 0.0267341609586826 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 16 . 1 1 148 148 ILE CD1 C 13 0.249539544590835 0.00846514919470694 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 17 . 1 1 158 158 ILE CD1 C 13 0.450679801486423 0.0265613106782877 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 18 . 1 1 173 173 ILE CD1 C 13 0.53218891153763 0.01777114232707 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 19 . 1 1 177 177 THR CG2 C 13 1.00860756520459 0.0346963354735053 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 20 . 1 1 180 180 ILE CD1 C 13 0.793372548479968 0.028100143035458 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 21 . 1 1 188 188 ILE CD1 C 13 0.197783349205121 0.0113021904117269 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 22 . 1 1 192 192 ILE CD1 C 13 0.480143325902539 0.0171483477247387 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 23 . 1 1 193 193 THR CG2 C 13 0.418124764899809 0.0141296967050144 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 24 . 1 1 201 201 ILE CD1 C 13 0.721052675647509 0.024465447641657 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 25 . 1 1 206 206 THR CG2 C 13 0.864080307663881 0.0292473098687404 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 26 . 1 1 217 217 THR CG2 C 13 0.990341692983609 0.0600142627613506 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 27 . 1 1 225 225 ILE CD1 C 13 0.238629279033832 0.00850494251126543 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 28 . 1 1 226 226 THR CG2 C 13 0.838802996186286 0.0290101425801776 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 29 . 1 1 233 233 ILE CD1 C 13 0.28507241776837 0.011635319031955 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 30 . 1 1 237 237 ILE CD1 C 13 0.339207595261388 0.0115395792450701 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 31 . 1 1 239 239 ILE CD1 C 13 0.624494996631578 0.0215566911098152 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 32 . 1 1 241 241 ILE CD1 C 13 0.801617295041582 0.0289179401945198 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 33 . 1 1 242 242 THR CG2 C 13 0.183047258951407 0.00613898902709369 . . . . . . . . . . . . . . . . . . . . . . . 50297 1 stop_ save_ ###################### # Order parameters # ###################### save_order_parameters_2 _Order_parameter_list.Sf_category order_parameters _Order_parameter_list.Sf_framecode order_parameters_2 _Order_parameter_list.Entry_ID 50297 _Order_parameter_list.ID 2 _Order_parameter_list.Name ScCM:YY _Order_parameter_list.Sample_condition_list_ID 1 _Order_parameter_list.Sample_condition_list_label $sample_conditions_1 _Order_parameter_list.Tau_e_val_units . _Order_parameter_list.Tau_f_val_units . _Order_parameter_list.Tau_s_val_units . _Order_parameter_list.Rex_field_strength . _Order_parameter_list.Rex_val_units . _Order_parameter_list.Details . _Order_parameter_list.Text_data_format . _Order_parameter_list.Text_data . loop_ _Order_parameter_experiment.Experiment_ID _Order_parameter_experiment.Experiment_name _Order_parameter_experiment.Sample_ID _Order_parameter_experiment.Sample_label _Order_parameter_experiment.Sample_state _Order_parameter_experiment.Entry_ID _Order_parameter_experiment.Order_parameter_list_ID 1 'Intra-methyl 1H-1H dipolar cross-correlated spin relaxation' 2 $sample_2 . 50297 2 stop_ loop_ _Order_parameter_software.Software_ID _Order_parameter_software.Software_label _Order_parameter_software.Method_ID _Order_parameter_software.Method_label _Order_parameter_software.Entry_ID _Order_parameter_software.Order_parameter_list_ID 3 $software_3 . . 50297 2 stop_ loop_ _Order_param.ID _Order_param.Assembly_atom_ID _Order_param.Entity_assembly_ID _Order_param.Entity_ID _Order_param.Comp_index_ID _Order_param.Seq_ID _Order_param.Comp_ID _Order_param.Atom_ID _Order_param.Atom_type _Order_param.Atom_isotope_number _Order_param.Order_param_val _Order_param.Order_param_val_fit_err _Order_param.Tau_e_val _Order_param.Tau_e_val_fit_err _Order_param.Tau_f_val _Order_param.Tau_f_val_fit_err _Order_param.Tau_s_val _Order_param.Tau_s_val_fit_err _Order_param.Rex_val _Order_param.Rex_val_fit_err _Order_param.Model_free_sum_squared_errs _Order_param.Model_fit _Order_param.Sf2_val _Order_param.Sf2_val_fit_err _Order_param.Ss2_val _Order_param.Ss2_val_fit_err _Order_param.SH2_val _Order_param.SH2_val_fit_err _Order_param.SN2_val _Order_param.SN2_val_fit_err _Order_param.Resonance_ID _Order_param.Auth_entity_assembly_ID _Order_param.Auth_seq_ID _Order_param.Auth_comp_ID _Order_param.Auth_atom_ID _Order_param.Entry_ID _Order_param.Order_parameter_list_ID 1 . 1 1 4 4 THR CG2 C 13 0.798656984074391 0.0289258331588804 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 2 . 1 1 8 8 THR CG2 C 13 0.648136672565141 0.0216084031251735 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 3 . 1 1 15 15 ILE CD1 C 13 0.535850745113064 0.0183398597372687 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 4 . 1 1 26 26 ILE CD1 C 13 1.09952468197609 0.0411964539312691 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 5 . 1 1 27 27 ILE CD1 C 13 0.451196555099401 0.0158660284965958 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 6 . 1 1 31 31 ILE CD1 C 13 0.8765596093046 0.0320466545230002 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 7 . 1 1 38 38 THR CG2 C 13 0.548833886880147 0.0199871307010956 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 8 . 1 1 52 52 ILE CD1 C 13 0.477971686484554 0.0399024107517054 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 9 . 1 1 69 69 ILE CD1 C 13 0.778448035745803 0.0270098258979143 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 10 . 1 1 74 74 ILE CD1 C 13 0.670095771179284 0.0246207994894134 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 11 . 1 1 83 83 THR CG2 C 13 0.668896024360032 0.0236857377491613 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 12 . 1 1 90 90 ILE CD1 C 13 0.80013929899495 0.0324056318777581 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 13 . 1 1 98 98 ILE CD1 C 13 0.486231074146184 0.0188630671937925 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 14 . 1 1 103 103 ILE CD1 C 13 0.696980359695088 0.0231709980670177 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 15 . 1 1 117 117 ILE CD1 C 13 0.630517171218212 0.025452181245647 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 16 . 1 1 122 122 ILE CD1 C 13 0.707315082412138 0.0241769754665115 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 17 . 1 1 125 125 ILE CD1 C 13 0.660497646972615 0.0236262549729633 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 18 . 1 1 126 126 ILE CD1 C 13 0.302694794628092 0.0123709892028944 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 19 . 1 1 129 129 ILE CD1 C 13 0.751570773041709 0.0266928399824035 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 20 . 1 1 145 145 THR CG2 C 13 0.842372473949781 0.0314778645417061 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 21 . 1 1 148 148 ILE CD1 C 13 0.370318390665429 0.0132155183616871 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 22 . 1 1 158 158 ILE CD1 C 13 0.497044692350304 0.0248097035716223 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 23 . 1 1 173 173 ILE CD1 C 13 0.537778906869229 0.0174575989606543 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 24 . 1 1 177 177 THR CG2 C 13 0.907647701960526 0.0310097665451083 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 25 . 1 1 180 180 ILE CD1 C 13 0.895846718039227 0.0310209105633054 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 26 . 1 1 188 188 ILE CD1 C 13 0.619144312762067 0.0210218152677563 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 27 . 1 1 192 192 ILE CD1 C 13 0.530628763753606 0.0178852751684756 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 28 . 1 1 193 193 THR CG2 C 13 0.359759582024385 0.0119284200791696 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 29 . 1 1 201 201 ILE CD1 C 13 0.794269626848727 0.0264022190863425 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 30 . 1 1 206 206 THR CG2 C 13 0.841525104032397 0.0278521707369688 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 31 . 1 1 217 217 THR CG2 C 13 0.853179148863168 0.0391394118316537 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 32 . 1 1 225 225 ILE CD1 C 13 0.24741914334637 0.00848588525996944 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 33 . 1 1 226 226 THR CG2 C 13 0.742911244621738 0.0254778478337917 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 34 . 1 1 233 233 ILE CD1 C 13 0.323317304387524 0.0116449069674223 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 35 . 1 1 237 237 ILE CD1 C 13 0.378984885051797 0.0125100484075447 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 36 . 1 1 239 239 ILE CD1 C 13 0.570200930850177 0.0194801232747055 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 37 . 1 1 241 241 ILE CD1 C 13 0.839600640529142 0.0305373575663605 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 38 . 1 1 242 242 THR CG2 C 13 0.181473217161907 0.00584297252064077 . . . . . . . . . . . . . . . . . . . . . . . 50297 2 stop_ save_ ###################### # Order parameters # ###################### save_order_parameters_3 _Order_parameter_list.Sf_category order_parameters _Order_parameter_list.Sf_framecode order_parameters_3 _Order_parameter_list.Entry_ID 50297 _Order_parameter_list.ID 3 _Order_parameter_list.Name ScCM:WW _Order_parameter_list.Sample_condition_list_ID 1 _Order_parameter_list.Sample_condition_list_label $sample_conditions_1 _Order_parameter_list.Tau_e_val_units . _Order_parameter_list.Tau_f_val_units . _Order_parameter_list.Tau_s_val_units . _Order_parameter_list.Rex_field_strength . _Order_parameter_list.Rex_val_units . _Order_parameter_list.Details . _Order_parameter_list.Text_data_format . _Order_parameter_list.Text_data . loop_ _Order_parameter_experiment.Experiment_ID _Order_parameter_experiment.Experiment_name _Order_parameter_experiment.Sample_ID _Order_parameter_experiment.Sample_label _Order_parameter_experiment.Sample_state _Order_parameter_experiment.Entry_ID _Order_parameter_experiment.Order_parameter_list_ID 1 'Intra-methyl 1H-1H dipolar cross-correlated spin relaxation' 3 $sample_3 . 50297 3 stop_ loop_ _Order_parameter_software.Software_ID _Order_parameter_software.Software_label _Order_parameter_software.Method_ID _Order_parameter_software.Method_label _Order_parameter_software.Entry_ID _Order_parameter_software.Order_parameter_list_ID 3 $software_3 . . 50297 3 stop_ loop_ _Order_param.ID _Order_param.Assembly_atom_ID _Order_param.Entity_assembly_ID _Order_param.Entity_ID _Order_param.Comp_index_ID _Order_param.Seq_ID _Order_param.Comp_ID _Order_param.Atom_ID _Order_param.Atom_type _Order_param.Atom_isotope_number _Order_param.Order_param_val _Order_param.Order_param_val_fit_err _Order_param.Tau_e_val _Order_param.Tau_e_val_fit_err _Order_param.Tau_f_val _Order_param.Tau_f_val_fit_err _Order_param.Tau_s_val _Order_param.Tau_s_val_fit_err _Order_param.Rex_val _Order_param.Rex_val_fit_err _Order_param.Model_free_sum_squared_errs _Order_param.Model_fit _Order_param.Sf2_val _Order_param.Sf2_val_fit_err _Order_param.Ss2_val _Order_param.Ss2_val_fit_err _Order_param.SH2_val _Order_param.SH2_val_fit_err _Order_param.SN2_val _Order_param.SN2_val_fit_err _Order_param.Resonance_ID _Order_param.Auth_entity_assembly_ID _Order_param.Auth_seq_ID _Order_param.Auth_comp_ID _Order_param.Auth_atom_ID _Order_param.Entry_ID _Order_param.Order_parameter_list_ID 1 . 1 1 4 4 THR CG2 C 13 0.869924420490556 0.0306291082630371 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 2 . 1 1 8 8 THR CG2 C 13 0.66170895622675 0.022259651451847 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 3 . 1 1 15 15 ILE CD1 C 13 0.481162307470982 0.0167659908641004 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 4 . 1 1 26 26 ILE CD1 C 13 1.12099735679531 0.0549904244532411 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 5 . 1 1 27 27 ILE CD1 C 13 0.494754098547171 0.0239686877275607 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 6 . 1 1 31 31 ILE CD1 C 13 0.747057183868256 0.0337146038313649 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 7 . 1 1 38 38 THR CG2 C 13 0.52418462487211 0.0188081573550851 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 8 . 1 1 52 52 ILE CD1 C 13 0.350247293986486 0.0152825053594331 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 9 . 1 1 69 69 ILE CD1 C 13 0.744583894897257 0.0253336977841174 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 10 . 1 1 74 74 ILE CD1 C 13 0.997147588279219 0.050592760612127 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 11 . 1 1 83 83 THR CG2 C 13 0.750551205864809 0.026811212983466 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 12 . 1 1 90 90 ILE CD1 C 13 0.678119465101112 0.0230237719874657 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 13 . 1 1 98 98 ILE CD1 C 13 0.471248953669685 0.0174805671506995 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 14 . 1 1 103 103 ILE CD1 C 13 0.725565351507684 0.0244439943164285 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 15 . 1 1 117 117 ILE CD1 C 13 0.715894844238319 0.0279314223654516 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 16 . 1 1 122 122 ILE CD1 C 13 0.726019945657803 0.0249282057888577 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 17 . 1 1 125 125 ILE CD1 C 13 0.676718031669155 0.024390235474459 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 18 . 1 1 126 126 ILE CD1 C 13 0.329877713410439 0.025404378493777 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 19 . 1 1 129 129 ILE CD1 C 13 0.756926982904048 0.0272036782622217 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 20 . 1 1 145 145 THR CG2 C 13 0.646862302422986 0.0723923287161136 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 21 . 1 1 148 148 ILE CD1 C 13 0.971857508855197 0.0385005432327237 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 22 . 1 1 158 158 ILE CD1 C 13 0.581103119527667 0.0248195515591004 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 23 . 1 1 173 173 ILE CD1 C 13 0.554971593415931 0.0184652379184329 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 24 . 1 1 177 177 THR CG2 C 13 1.00176246413139 0.0340763935059173 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 25 . 1 1 180 180 ILE CD1 C 13 0.855996117478016 0.0299287589820083 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 26 . 1 1 188 188 ILE CD1 C 13 0.678026356431428 0.0231778216973738 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 27 . 1 1 192 192 ILE CD1 C 13 0.542507856828963 0.0184733718769328 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 28 . 1 1 193 193 THR CG2 C 13 0.435597602261293 0.0146217981751578 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 29 . 1 1 201 201 ILE CD1 C 13 0.787563640335837 0.0271172339519722 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 30 . 1 1 206 206 THR CG2 C 13 0.852627981123191 0.0287463694644458 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 31 . 1 1 217 217 THR CG2 C 13 0.580145316385552 0.0350766322166351 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 32 . 1 1 225 225 ILE CD1 C 13 0.238433827813779 0.00948625226523211 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 33 . 1 1 226 226 THR CG2 C 13 0.912005368327411 0.0327550026298443 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 34 . 1 1 233 233 ILE CD1 C 13 0.352628762432236 0.0130174695295604 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 35 . 1 1 237 237 ILE CD1 C 13 0.403473104897328 0.014187856137801 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 36 . 1 1 239 239 ILE CD1 C 13 0.597278927164745 0.0208700259541969 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 37 . 1 1 241 241 ILE CD1 C 13 0.860741284763085 0.0311941830446546 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 38 . 1 1 242 242 THR CG2 C 13 0.20847528378159 0.00690900427100603 . . . . . . . . . . . . . . . . . . . . . . . 50297 3 stop_ save_