################################
# Residual dipolar couplings #
################################
save_750-400_CH
_RDC_list.Sf_category RDCs
_RDC_list.Sf_framecode 750-400_CH
_RDC_list.Entry_ID 4319
_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 . 4319 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 1JCAHA . 1 1 1 1 MET CA C 13 . . 1 1 1 1 MET HA H 1 . -0.614 . . 0.029 . . . . . . . . . . . 4319 1
2 1JCAHA . 1 1 2 2 LYS CA C 13 . . 1 1 2 2 LYS HA H 1 . 0.711 . . 0.005 . . . . . . . . . . . 4319 1
3 1JCAHA . 1 1 3 3 LYS CA C 13 . . 1 1 3 3 LYS HA H 1 . 0.588 . . 0.113 . . . . . . . . . . . 4319 1
4 1JCAHA . 1 1 14 14 ASN CA C 13 . . 1 1 14 14 ASN HA H 1 . 0.613 . . 0.041 . . . . . . . . . . . 4319 1
5 1JCAHA . 1 1 15 15 PRO CA C 13 . . 1 1 15 15 PRO HA H 1 . 0.745 . . 0.030 . . . . . . . . . . . 4319 1
6 1JCAHA . 1 1 16 16 GLU CA C 13 . . 1 1 16 16 GLU HA H 1 . 0.218 . . 0.089 . . . . . . . . . . . 4319 1
7 1JCAHA . 1 1 17 17 ASP CA C 13 . . 1 1 17 17 ASP HA H 1 . -1.140 . . 0.028 . . . . . . . . . . . 4319 1
8 1JCAHA . 1 1 19 19 ASP CA C 13 . . 1 1 19 19 ASP HA H 1 . -0.564 . . 0.103 . . . . . . . . . . . 4319 1
9 1JCAHA . 1 1 20 20 PRO CA C 13 . . 1 1 20 20 PRO HA H 1 . -0.370 . . 0.023 . . . . . . . . . . . 4319 1
10 1JCAHA . 1 1 21 21 ASP CA C 13 . . 1 1 21 21 ASP HA H 1 . 0.322 . . 0.155 . . . . . . . . . . . 4319 1
11 1JCAHA . 1 1 22 22 ASN CA C 13 . . 1 1 22 22 ASN HA H 1 . 1.287 . . 0.021 . . . . . . . . . . . 4319 1
12 1JCAHA . 1 1 24 24 VAL CA C 13 . . 1 1 24 24 VAL HA H 1 . -0.309 . . 0.019 . . . . . . . . . . . 4319 1
13 1JCAHA . 1 1 25 25 ASN CA C 13 . . 1 1 25 25 ASN HA H 1 . -0.583 . . 0.037 . . . . . . . . . . . 4319 1
14 1JCAHA . 1 1 26 26 PRO CA C 13 . . 1 1 26 26 PRO HA H 1 . 0.067 . . 0.051 . . . . . . . . . . . 4319 1
15 1JCAHA . 1 1 28 28 THR CA C 13 . . 1 1 28 28 THR HA H 1 . 0.321 . . 0.029 . . . . . . . . . . . 4319 1
16 1JCAHA . 1 1 29 29 ASP CA C 13 . . 1 1 29 29 ASP HA H 1 . 0.735 . . 0.048 . . . . . . . . . . . 4319 1
17 1JCAHA . 1 1 30 30 PHE CA C 13 . . 1 1 30 30 PHE HA H 1 . 0.413 . . 0.180 . . . . . . . . . . . 4319 1
18 1JCAHA . 1 1 31 31 LYS CA C 13 . . 1 1 31 31 LYS HA H 1 . -0.688 . . 0.021 . . . . . . . . . . . 4319 1
19 1JCAHA . 1 1 32 32 ASP CA C 13 . . 1 1 32 32 ASP HA H 1 . -0.591 . . 0.006 . . . . . . . . . . . 4319 1
20 1JCAHA . 1 1 33 33 ILE CA C 13 . . 1 1 33 33 ILE HA H 1 . -0.548 . . 0.039 . . . . . . . . . . . 4319 1
21 1JCAHA . 1 1 34 34 PRO CA C 13 . . 1 1 34 34 PRO HA H 1 . -0.493 . . 0.026 . . . . . . . . . . . 4319 1
22 1JCAHA . 1 1 35 35 ASP CA C 13 . . 1 1 35 35 ASP HA H 1 . 0.963 . . 0.104 . . . . . . . . . . . 4319 1
23 1JCAHA . 1 1 36 36 ASP CA C 13 . . 1 1 36 36 ASP HA H 1 . -0.428 . . 0.028 . . . . . . . . . . . 4319 1
24 1JCAHA . 1 1 51 51 GLU CA C 13 . . 1 1 51 51 GLU HA H 1 . -0.001 . . 0.035 . . . . . . . . . . . 4319 1
25 1JCAHA . 1 1 52 52 VAL CA C 13 . . 1 1 52 52 VAL HA H 1 . -0.052 . . 0.056 . . . . . . . . . . . 4319 1
26 1JCAHA . 1 1 53 53 GLU CA C 13 . . 1 1 53 53 GLU HA H 1 . -0.158 . . 0.003 . . . . . . . . . . . 4319 1
27 1JCAHA . 1 1 54 54 GLU CA C 13 . . 1 1 54 54 GLU HA H 1 . 0.104 . . 0.020 . . . . . . . . . . . 4319 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 4319
_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 . 4319 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 . -0.04 . . 0.067 . . . . . . . . . . . 4319 2
2 1DNH . 1 1 3 3 LYS N N 15 . . 1 1 3 3 LYS H H 1 . -0.276 . . 0.077 . . . . . . . . . . . 4319 2
3 1DNH . 1 1 14 14 ASN N N 15 . . 1 1 14 14 ASN H H 1 . -0.864 . . 0.389 . . . . . . . . . . . 4319 2
4 1DNH . 1 1 16 16 GLU N N 15 . . 1 1 16 16 GLU H H 1 . -0.329 . . 0.033 . . . . . . . . . . . 4319 2
5 1DNH . 1 1 17 17 ASP N N 15 . . 1 1 17 17 ASP H H 1 . -0.066 . . 0.071 . . . . . . . . . . . 4319 2
6 1DNH . 1 1 18 18 GLY N N 15 . . 1 1 18 18 GLY H H 1 . -0.416 . . 0.055 . . . . . . . . . . . 4319 2
7 1DNH . 1 1 19 19 ASP N N 15 . . 1 1 19 19 ASP H H 1 . -0.25 . . 0.055 . . . . . . . . . . . 4319 2
8 1DNH . 1 1 21 21 ASP N N 15 . . 1 1 21 21 ASP H H 1 . -0.2 . . 0.047 . . . . . . . . . . . 4319 2
9 1DNH . 1 1 22 22 ASN N N 15 . . 1 1 22 22 ASN H H 1 . -0.174 . . 0.057 . . . . . . . . . . . 4319 2
10 1DNH . 1 1 23 23 GLY N N 15 . . 1 1 23 23 GLY H H 1 . 0.113 . . 0.024 . . . . . . . . . . . 4319 2
11 1DNH . 1 1 24 24 VAL N N 15 . . 1 1 24 24 VAL H H 1 . -0.3 . . 0.073 . . . . . . . . . . . 4319 2
12 1DNH . 1 1 25 25 ASN N N 15 . . 1 1 25 25 ASN H H 1 . -0.154 . . 0.031 . . . . . . . . . . . 4319 2
13 1DNH . 1 1 27 27 GLY N N 15 . . 1 1 27 27 GLY H H 1 . -0.3 . . 0.026 . . . . . . . . . . . 4319 2
14 1DNH . 1 1 28 28 THR N N 15 . . 1 1 28 28 THR H H 1 . -0.348 . . 0.053 . . . . . . . . . . . 4319 2
15 1DNH . 1 1 29 29 ASP N N 15 . . 1 1 29 29 ASP H H 1 . -0.342 . . 0.026 . . . . . . . . . . . 4319 2
16 1DNH . 1 1 30 30 PHE N N 15 . . 1 1 30 30 PHE H H 1 . -0.21 . . 0.037 . . . . . . . . . . . 4319 2
17 1DNH . 1 1 31 31 LYS N N 15 . . 1 1 31 31 LYS H H 1 . -0.051 . . 0.050 . . . . . . . . . . . 4319 2
18 1DNH . 1 1 32 32 ASP N N 15 . . 1 1 32 32 ASP H H 1 . 0.078 . . 0.042 . . . . . . . . . . . 4319 2
19 1DNH . 1 1 33 33 ILE N N 15 . . 1 1 33 33 ILE H H 1 . -0.4 . . 0.035 . . . . . . . . . . . 4319 2
20 1DNH . 1 1 35 35 ASP N N 15 . . 1 1 35 35 ASP H H 1 . -0.242 . . 0.072 . . . . . . . . . . . 4319 2
21 1DNH . 1 1 36 36 ASP N N 15 . . 1 1 36 36 ASP H H 1 . -0.097 . . 0.038 . . . . . . . . . . . 4319 2
22 1DNH . 1 1 37 37 TRP N N 15 . . 1 1 37 37 TRP H H 1 . -0.316 . . 0.134 . . . . . . . . . . . 4319 2
23 1DNH . 1 1 51 51 GLU N N 15 . . 1 1 51 51 GLU H H 1 . 0.142 . . 0.095 . . . . . . . . . . . 4319 2
24 1DNH . 1 1 52 52 VAL N N 15 . . 1 1 52 52 VAL H H 1 . -0.118 . . 0.133 . . . . . . . . . . . 4319 2
25 1DNH . 1 1 53 53 GLU N N 15 . . 1 1 53 53 GLU H H 1 . -0.068 . . 0.064 . . . . . . . . . . . 4319 2
26 1DNH . 1 1 54 54 GLU N N 15 . . 1 1 54 54 GLU H H 1 . -0.125 . . 0.019 . . . . . . . . . . . 4319 2
stop_
save_