###################### # Order parameters # ###################### save_order_parameter_list_1 _Order_parameter_list.Sf_category order_parameters _Order_parameter_list.Sf_framecode order_parameter_list_1 _Order_parameter_list.Entry_ID 26503 _Order_parameter_list.ID 1 _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 ps _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 ; L-S modelfree analysis considered without remote dipolar interactions. The fit errors for all the residues were between 5-10% for the [1-13C]glucose sample, whereas the L-S model free analysis of the [4-13C]-erythrose/deuterated pyruvate/D2O sample resulted in fit errors of less than 1% for all residues. ; _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 2 '13C HSQC 2' 2 $sample_2 . 26503 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 12 12 PHE CD2 C 13 0.55 0.05 284 30 . . . . . . . . . . . . . . . . . . . . . 26503 1 2 . 1 1 16 16 PHE CD2 C 13 0.98 0.02 492 56 . . . . . . . . . . . . . . . . . . . . . 26503 1 3 . 1 1 19 19 PHE CD2 C 13 0.52 0.02 284 49 . . . . . . . . . . . . . . . . . . . . . 26503 1 4 . 1 1 65 65 PHE CD2 C 13 0.91 0.05 908 81 . . . . . . . . . . . . . . . . . . . . . 26503 1 5 . 1 1 68 68 PHE CD2 C 13 0.98 0.02 688 150 . . . . . . . . . . . . . . . . . . . . . 26503 1 6 . 1 1 89 89 PHE CD2 C 13 0.98 0.01 724 141 . . . . . . . . . . . . . . . . . . . . . 26503 1 7 . 1 1 92 92 PHE CD2 C 13 0.50 0.06 276 32 . . . . . . . . . . . . . . . . . . . . . 26503 1 8 . 1 1 99 99 TYR CD2 C 13 0.98 0.03 996 165 . . . . . . . . . . . . . . . . . . . . . 26503 1 9 . 1 1 138 138 TYR CD2 C 13 0.98 0.03 1200 108 . . . . . . . . . . . . . . . . . . . . . 26503 1 10 . 1 1 141 141 PHE CD2 C 13 0.98 0.02 800 135 . . . . . . . . . . . . . . . . . . . . . 26503 1 stop_ save_ ###################### # Order parameters # ###################### save_order_parameter_list_2 _Order_parameter_list.Sf_category order_parameters _Order_parameter_list.Sf_framecode order_parameter_list_2 _Order_parameter_list.Entry_ID 26503 _Order_parameter_list.ID 2 _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 ps _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 ; L-S modelfree analysis considering remote dipolar interactions with 1H (assuming r avg = 2.3 A) The fit errors for all the residues were between 5-10% for the [1-13C]glucose sample, whereas the L-S model free analysis of the [4-13C]-erythrose/deuterated pyruvate/D2O sample resulted in fit errors of less than 1% for all residues. ; _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 2 '13C HSQC 2' 2 $sample_2 . 26503 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 12 12 PHE CD2 C 13 0.55 0.05 276 32 . . . . . . . . . . . . . . . . . . . . . 26503 2 2 . 1 1 16 16 PHE CD2 C 13 0.98 0.02 436 50 . . . . . . . . . . . . . . . . . . . . . 26503 2 3 . 1 1 19 19 PHE CD2 C 13 0.52 0.02 280 46 . . . . . . . . . . . . . . . . . . . . . 26503 2 4 . 1 1 65 65 PHE CD2 C 13 0.91 0.05 868 85 . . . . . . . . . . . . . . . . . . . . . 26503 2 5 . 1 1 68 68 PHE CD2 C 13 0.98 0.02 664 150 . . . . . . . . . . . . . . . . . . . . . 26503 2 6 . 1 1 89 89 PHE CD2 C 13 0.98 0.01 680 150 . . . . . . . . . . . . . . . . . . . . . 26503 2 7 . 1 1 92 92 PHE CD2 C 13 0.49 0.06 273 30 . . . . . . . . . . . . . . . . . . . . . 26503 2 8 . 1 1 99 99 TYR CD2 C 13 0.97 0.03 984 210 . . . . . . . . . . . . . . . . . . . . . 26503 2 9 . 1 1 138 138 TYR CD2 C 13 0.97 0.03 1260 105 . . . . . . . . . . . . . . . . . . . . . 26503 2 10 . 1 1 141 141 PHE CD2 C 13 0.98 0.02 780 135 . . . . . . . . . . . . . . . . . . . . . 26503 2 stop_ save_ ###################### # Order parameters # ###################### save_order_parameter_list_3 _Order_parameter_list.Sf_category order_parameters _Order_parameter_list.Sf_framecode order_parameter_list_3 _Order_parameter_list.Entry_ID 26503 _Order_parameter_list.ID 3 _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 ps _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 ; L-S modelfree analysis considering remote dipolar interactions with 1H (ravg = 2.3 A) and C (ravg = 2.3 A or 1.4 A [bond length of C-C in aromatic ring]). In either case, the fitting resulted in identical values. The fit errors for all the residues were between 5-10% for the [1-13C]glucose sample, whereas the L-S model free analysis of the [4-13C]-erythrose/deuterated pyruvate/D2O sample resulted in fit errors of less than 1% for all residues. ; _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 2 '13C HSQC 2' . . . 26503 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 12 12 PHE CD2 C 13 0.54 0.06 300 32 . . . . . . . . . . . . . . . . . . . . . 26503 3 2 . 1 1 16 16 PHE CD2 C 13 0.98 0.02 1068 124 . . . . . . . . . . . . . . . . . . . . . 26503 3 3 . 1 1 19 19 PHE CD2 C 13 0.52 0.02 300 51 . . . . . . . . . . . . . . . . . . . . . 26503 3 4 . 1 1 65 65 PHE CD2 C 13 0.90 0.05 948 92 . . . . . . . . . . . . . . . . . . . . . 26503 3 5 . 1 1 68 68 PHE CD2 C 13 0.98 0.02 1476 156 . . . . . . . . . . . . . . . . . . . . . 26503 3 6 . 1 1 89 89 PHE CD2 C 13 0.98 0.01 660 81 . . . . . . . . . . . . . . . . . . . . . 26503 3 7 . 1 1 92 92 PHE CD2 C 13 0.48 0.07 264 27 . . . . . . . . . . . . . . . . . . . . . 26503 3 8 . 1 1 99 99 TYR CD2 C 13 0.96 0.02 884 100 . . . . . . . . . . . . . . . . . . . . . 26503 3 9 . 1 1 138 138 TYR CD2 C 13 0.96 0.02 1432 156 . . . . . . . . . . . . . . . . . . . . . 26503 3 10 . 1 1 141 141 PHE CD2 C 13 0.98 0.02 772 85 . . . . . . . . . . . . . . . . . . . . . 26503 3 stop_ save_