################################ # Residual dipolar couplings # ################################ save_750-400_CH _RDC_list.Sf_category RDCs _RDC_list.Sf_framecode 750-400_CH _RDC_list.Entry_ID 4320 _RDC_list.ID 1 _RDC_list.Sample_condition_list_ID 1 _RDC_list.Sample_condition_list_label $conditions_one _RDC_list.Spectrometer_frequency_1H . _RDC_list.Bond_length_usage_flag . _RDC_list.Dipolar_constraint_calib_method . _RDC_list.Mol_align_tensor_axial_sym_mol . _RDC_list.Mol_align_tensor_rhombic_mol . _RDC_list.General_order_param_int_motions . _RDC_list.Assumed_H_N_bond_length . _RDC_list.Assumed_H_C_bond_length . _RDC_list.Assumed_C_N_bond_length . _RDC_list.Details ; Calculated difference of measured JCH couplings, taken as [J+D(750)] - [J+D(400)]. Errors were propogated from individual coupling constant measurment errors, which were obtained from duplicate measurments. ; _RDC_list.Text_data_format . _RDC_list.Text_data . loop_ _RDC_experiment.Experiment_ID _RDC_experiment.Experiment_name _RDC_experiment.Sample_ID _RDC_experiment.Sample_label _RDC_experiment.Sample_state _RDC_experiment.Entry_ID _RDC_experiment.RDC_list_ID . . 2 $sample_two . 4320 1 stop_ loop_ _RDC.ID _RDC.RDC_code _RDC.Assembly_atom_ID_1 _RDC.Entity_assembly_ID_1 _RDC.Entity_ID_1 _RDC.Comp_index_ID_1 _RDC.Seq_ID_1 _RDC.Comp_ID_1 _RDC.Atom_ID_1 _RDC.Atom_type_1 _RDC.Atom_isotope_number_1 _RDC.Ambiguity_code_1 _RDC.Assembly_atom_ID_2 _RDC.Entity_assembly_ID_2 _RDC.Entity_ID_2 _RDC.Comp_index_ID_2 _RDC.Seq_ID_2 _RDC.Comp_ID_2 _RDC.Atom_ID_2 _RDC.Atom_type_2 _RDC.Atom_isotope_number_2 _RDC.Ambiguity_code_2 _RDC.Val _RDC.Val_min _RDC.Val_max _RDC.Val_err _RDC.Val_bond_length _RDC.Resonance_ID_1 _RDC.Resonance_ID_2 _RDC.Auth_entity_assembly_ID_1 _RDC.Auth_seq_ID_1 _RDC.Auth_comp_ID_1 _RDC.Auth_atom_ID_1 _RDC.Auth_entity_assembly_ID_2 _RDC.Auth_seq_ID_2 _RDC.Auth_comp_ID_2 _RDC.Auth_atom_ID_2 _RDC.Entry_ID _RDC.RDC_list_ID 1 1DCAHA . 1 1 1 1 MET CA C 13 . . 1 1 1 1 MET HA H 1 . 0.562 . . 0.053 . . . . . . . . . . . 4320 1 2 1DCAHA . 1 1 2 2 LYS CA C 13 . . 1 1 2 2 LYS HA H 1 . -0.833 . . 0.104 . . . . . . . . . . . 4320 1 3 1DCAHA . 1 1 4 4 TYR CA C 13 . . 1 1 4 4 TYR HA H 1 . -1.304 . . 0.229 . . . . . . . . . . . 4320 1 4 1DCAHA . 1 1 15 15 PRO CA C 13 . . 1 1 15 15 PRO HA H 1 . -1.234 . . 0.074 . . . . . . . . . . . 4320 1 5 1DCAHA . 1 1 16 16 GLU CA C 13 . . 1 1 16 16 GLU HA H 1 . -0.745 . . 0.019 . . . . . . . . . . . 4320 1 6 1DCAHA . 1 1 20 20 PRO CA C 13 . . 1 1 20 20 PRO HA H 1 . 0.093 . . 0.006 . . . . . . . . . . . 4320 1 7 1DCAHA . 1 1 22 22 ASN CA C 13 . . 1 1 22 22 ASN HA H 1 . -2.210 . . 0.069 . . . . . . . . . . . 4320 1 8 1DCAHA . 1 1 24 24 VAL CA C 13 . . 1 1 24 24 VAL HA H 1 . -0.341 . . 0.002 . . . . . . . . . . . 4320 1 9 1DCAHA . 1 1 25 25 ASN CA C 13 . . 1 1 25 25 ASN HA H 1 . 0.094 . . 0.060 . . . . . . . . . . . 4320 1 10 1DCAHA . 1 1 26 26 PRO CA C 13 . . 1 1 26 26 PRO HA H 1 . -0.118 . . 0.316 . . . . . . . . . . . 4320 1 11 1DCAHA . 1 1 30 30 PHE CA C 13 . . 1 1 30 30 PHE HA H 1 . -1.476 . . 0.057 . . . . . . . . . . . 4320 1 12 1DCAHA . 1 1 31 31 LYS CA C 13 . . 1 1 31 31 LYS HA H 1 . 2.013 . . 0.023 . . . . . . . . . . . 4320 1 13 1DCAHA . 1 1 33 33 ILE CA C 13 . . 1 1 33 33 ILE HA H 1 . 0.391 . . 0.058 . . . . . . . . . . . 4320 1 14 1DCAHA . 1 1 34 34 PRO CA C 13 . . 1 1 34 34 PRO HA H 1 . -0.364 . . 0.016 . . . . . . . . . . . 4320 1 15 1DCAHA . 1 1 35 35 ASP CA C 13 . . 1 1 35 35 ASP HA H 1 . -2.143 . . 0.127 . . . . . . . . . . . 4320 1 16 1DCAHA . 1 1 36 36 ASP CA C 13 . . 1 1 36 36 ASP HA H 1 . 2.056 . . 0.122 . . . . . . . . . . . 4320 1 17 1DCAHA . 1 1 37 37 TRP CA C 13 . . 1 1 37 37 TRP HA H 1 . -1.016 . . 0.055 . . . . . . . . . . . 4320 1 18 1DCAHA . 1 1 47 47 ASP CA C 13 . . 1 1 47 47 ASP HA H 1 . -0.906 . . 0.132 . . . . . . . . . . . 4320 1 19 1DCAHA . 1 1 50 50 GLU CA C 13 . . 1 1 50 50 GLU HA H 1 . 0.913 . . 0.048 . . . . . . . . . . . 4320 1 20 1DCAHA . 1 1 51 51 GLU CA C 13 . . 1 1 51 51 GLU HA H 1 . 0.097 . . 0.069 . . . . . . . . . . . 4320 1 21 1DCAHA . 1 1 54 54 GLU CA C 13 . . 1 1 54 54 GLU HA H 1 . -0.708 . . 0.064 . . . . . . . . . . . 4320 1 stop_ save_ ################################ # Residual dipolar couplings # ################################ save_750-400_NH _RDC_list.Sf_category RDCs _RDC_list.Sf_framecode 750-400_NH _RDC_list.Entry_ID 4320 _RDC_list.ID 2 _RDC_list.Sample_condition_list_ID 1 _RDC_list.Sample_condition_list_label $conditions_one _RDC_list.Spectrometer_frequency_1H . _RDC_list.Bond_length_usage_flag . _RDC_list.Dipolar_constraint_calib_method . _RDC_list.Mol_align_tensor_axial_sym_mol . _RDC_list.Mol_align_tensor_rhombic_mol . _RDC_list.General_order_param_int_motions . _RDC_list.Assumed_H_N_bond_length . _RDC_list.Assumed_H_C_bond_length . _RDC_list.Assumed_C_N_bond_length . _RDC_list.Details ; Calculated difference of measured JNH couplings, taken as [J+D(750)] - [J+D(400)]. Errors were propogated from individual coupling constant measurment errors, which were obtained from duplicate measurments. ; _RDC_list.Text_data_format . _RDC_list.Text_data . loop_ _RDC_experiment.Experiment_ID _RDC_experiment.Experiment_name _RDC_experiment.Sample_ID _RDC_experiment.Sample_label _RDC_experiment.Sample_state _RDC_experiment.Entry_ID _RDC_experiment.RDC_list_ID . . 1 $sample_one . 4320 2 stop_ loop_ _RDC.ID _RDC.RDC_code _RDC.Assembly_atom_ID_1 _RDC.Entity_assembly_ID_1 _RDC.Entity_ID_1 _RDC.Comp_index_ID_1 _RDC.Seq_ID_1 _RDC.Comp_ID_1 _RDC.Atom_ID_1 _RDC.Atom_type_1 _RDC.Atom_isotope_number_1 _RDC.Ambiguity_code_1 _RDC.Assembly_atom_ID_2 _RDC.Entity_assembly_ID_2 _RDC.Entity_ID_2 _RDC.Comp_index_ID_2 _RDC.Seq_ID_2 _RDC.Comp_ID_2 _RDC.Atom_ID_2 _RDC.Atom_type_2 _RDC.Atom_isotope_number_2 _RDC.Ambiguity_code_2 _RDC.Val _RDC.Val_min _RDC.Val_max _RDC.Val_err _RDC.Val_bond_length _RDC.Resonance_ID_1 _RDC.Resonance_ID_2 _RDC.Auth_entity_assembly_ID_1 _RDC.Auth_seq_ID_1 _RDC.Auth_comp_ID_1 _RDC.Auth_atom_ID_1 _RDC.Auth_entity_assembly_ID_2 _RDC.Auth_seq_ID_2 _RDC.Auth_comp_ID_2 _RDC.Auth_atom_ID_2 _RDC.Entry_ID _RDC.RDC_list_ID 1 1DNH . 1 1 2 2 LYS N N 15 . . 1 1 2 2 LYS H H 1 . 0.151 . . 0.017 . . . . . . . . . . . 4320 2 2 1DNH . 1 1 3 3 LYS N N 15 . . 1 1 3 3 LYS H H 1 . -1.474 . . 0.001 . . . . . . . . . . . 4320 2 3 1DNH . 1 1 5 5 THR N N 15 . . 1 1 5 5 THR H H 1 . 0.076 . . 0.033 . . . . . . . . . . . 4320 2 4 1DNH . 1 1 13 13 TYR N N 15 . . 1 1 13 13 TYR H H 1 . 0.452 . . 0.988 . . . . . . . . . . . 4320 2 5 1DNH . 1 1 14 14 ASN N N 15 . . 1 1 14 14 ASN H H 1 . -1.305 . . 0.002 . . . . . . . . . . . 4320 2 6 1DNH . 1 1 16 16 GLU N N 15 . . 1 1 16 16 GLU H H 1 . -1.139 . . 0.011 . . . . . . . . . . . 4320 2 7 1DNH . 1 1 17 17 ASP N N 15 . . 1 1 17 17 ASP H H 1 . 0.197 . . 0.021 . . . . . . . . . . . 4320 2 8 1DNH . 1 1 18 18 GLY N N 15 . . 1 1 18 18 GLY H H 1 . -1.283 . . 0.012 . . . . . . . . . . . 4320 2 9 1DNH . 1 1 19 19 ASP N N 15 . . 1 1 19 19 ASP H H 1 . -0.732 . . 0.014 . . . . . . . . . . . 4320 2 10 1DNH . 1 1 21 21 ASP N N 15 . . 1 1 21 21 ASP H H 1 . -1.235 . . 0.001 . . . . . . . . . . . 4320 2 11 1DNH . 1 1 22 22 ASN N N 15 . . 1 1 22 22 ASN H H 1 . -1.302 . . 0.005 . . . . . . . . . . . 4320 2 12 1DNH . 1 1 23 23 GLY N N 15 . . 1 1 23 23 GLY H H 1 . 1.048 . . 0.042 . . . . . . . . . . . 4320 2 13 1DNH . 1 1 24 24 VAL N N 15 . . 1 1 24 24 VAL H H 1 . -0.233 . . 0.006 . . . . . . . . . . . 4320 2 14 1DNH . 1 1 25 25 ASN N N 15 . . 1 1 25 25 ASN H H 1 . 0.321 . . 0.021 . . . . . . . . . . . 4320 2 15 1DNH . 1 1 27 27 GLY N N 15 . . 1 1 27 27 GLY H H 1 . -0.565 . . 0.074 . . . . . . . . . . . 4320 2 16 1DNH . 1 1 28 28 THR N N 15 . . 1 1 28 28 THR H H 1 . -0.544 . . 0.057 . . . . . . . . . . . 4320 2 17 1DNH . 1 1 29 29 ASP N N 15 . . 1 1 29 29 ASP H H 1 . -0.763 . . 0.072 . . . . . . . . . . . 4320 2 18 1DNH . 1 1 30 30 PHE N N 15 . . 1 1 30 30 PHE H H 1 . -1.326 . . 0.073 . . . . . . . . . . . 4320 2 19 1DNH . 1 1 31 31 LYS N N 15 . . 1 1 31 31 LYS H H 1 . -0.665 . . 0.059 . . . . . . . . . . . 4320 2 20 1DNH . 1 1 32 32 ASP N N 15 . . 1 1 32 32 ASP H H 1 . 0.288 . . 0.060 . . . . . . . . . . . 4320 2 21 1DNH . 1 1 33 33 ILE N N 15 . . 1 1 33 33 ILE H H 1 . -1.446 . . 0.064 . . . . . . . . . . . 4320 2 22 1DNH . 1 1 35 35 ASP N N 15 . . 1 1 35 35 ASP H H 1 . -0.493 . . 0.013 . . . . . . . . . . . 4320 2 23 1DNH . 1 1 36 36 ASP N N 15 . . 1 1 36 36 ASP H H 1 . -0.118 . . 0.013 . . . . . . . . . . . 4320 2 24 1DNH . 1 1 37 37 TRP N N 15 . . 1 1 37 37 TRP H H 1 . -0.396 . . 0.022 . . . . . . . . . . . 4320 2 25 1DNH . 1 1 38 38 VAL N N 15 . . 1 1 38 38 VAL H H 1 . 0.460 . . 0.031 . . . . . . . . . . . 4320 2 26 1DNH . 1 1 46 46 LYS N N 15 . . 1 1 46 46 LYS H H 1 . -1.416 . . 0.030 . . . . . . . . . . . 4320 2 27 1DNH . 1 1 47 47 ASP N N 15 . . 1 1 47 47 ASP H H 1 . -1.344 . . 0.195 . . . . . . . . . . . 4320 2 28 1DNH . 1 1 50 50 GLU N N 15 . . 1 1 50 50 GLU H H 1 . 0.258 . . 0.130 . . . . . . . . . . . 4320 2 29 1DNH . 1 1 51 51 GLU N N 15 . . 1 1 51 51 GLU H H 1 . 0.823 . . 0.067 . . . . . . . . . . . 4320 2 30 1DNH . 1 1 52 52 VAL N N 15 . . 1 1 52 52 VAL H H 1 . -0.471 . . 0.073 . . . . . . . . . . . 4320 2 31 1DNH . 1 1 53 53 GLU N N 15 . . 1 1 53 53 GLU H H 1 . 0.028 . . 0.008 . . . . . . . . . . . 4320 2 32 1DNH . 1 1 54 54 GLU N N 15 . . 1 1 54 54 GLU H H 1 . -0.166 . . 0.033 . . . . . . . . . . . 4320 2 stop_ save_