###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_chem_shift_list_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode chem_shift_list_1
_Assigned_chem_shift_list.Entry_ID 7169
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $conditions_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
. 2D_TOCSY 1 $sample_1 isotropic 7169 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 . 1 1 2 2 GLY H H 1 7.75 0.02 . 1 . . . . 2 GLY H . 7169 1
2 . 1 1 2 2 GLY HA2 H 1 4.17 0.02 . 2 . . . . 2 GLY HA2 . 7169 1
3 . 1 1 2 2 GLY HA3 H 1 4.23 0.02 . 2 . . . . 2 GLY HA2 . 7169 1
4 . 1 1 3 3 GLY H H 1 8.08 0.02 . 2 . . . . 3 GLY H . 7169 1
5 . 1 1 3 3 GLY HA2 H 1 3.89 0.02 . 2 . . . . 3 GLY HA2 . 7169 1
6 . 1 1 3 3 GLY HA3 H 1 3.95 0.02 . 2 . . . . 3 GLY HA2 . 7169 1
7 . 1 1 4 4 PHE H H 1 8.19 0.02 . 1 . . . . 4 PHE H . 7169 1
8 . 1 1 4 4 PHE HA H 1 4.56 0.02 . 1 . . . . 4 PHE HA . 7169 1
9 . 1 1 5 5 LEU H H 1 8.11 0.02 . 1 . . . . 5 LEU H . 7169 1
10 . 1 1 5 5 LEU HA H 1 4.64 0.02 . 1 . . . . 5 LEU HA . 7169 1
11 . 1 1 5 5 LEU HD11 H 1 1.58 0.02 . 2 . . . . 5 LEU HD1 . 7169 1
12 . 1 1 5 5 LEU HD12 H 1 1.58 0.02 . 2 . . . . 5 LEU HD1 . 7169 1
13 . 1 1 5 5 LEU HD13 H 1 1.58 0.02 . 2 . . . . 5 LEU HD1 . 7169 1
14 . 1 1 6 6 ARG H H 1 8.08 0.02 . 1 . . . . 6 ARG H . 7169 1
15 . 1 1 6 6 ARG HA H 1 4.70 0.02 . 1 . . . . 6 ARG HA . 7169 1
16 . 1 1 6 6 ARG HB2 H 1 1.88 0.02 . 2 . . . . 6 ARG HB2 . 7169 1
17 . 1 1 6 6 ARG HB3 H 1 1.61 0.02 . 2 . . . . 6 ARG HB3 . 7169 1
18 . 1 1 7 7 ARG H H 1 8.07 0.02 . 1 . . . . 7 ARG H . 7169 1
19 . 1 1 7 7 ARG HA H 1 4.34 0.02 . 1 . . . . 7 ARG HA . 7169 1
20 . 1 1 7 7 ARG HB2 H 1 1.82 0.02 . 2 . . . . 7 ARG HB2 . 7169 1
21 . 1 1 7 7 ARG HB3 H 1 1.68 0.02 . 2 . . . . 7 ARG HB3 . 7169 1
22 . 1 1 8 8 GLN H H 1 8.19 0.02 . 1 . . . . 8 GLN H . 7169 1
23 . 1 1 8 8 GLN HA H 1 4.70 0.02 . 1 . . . . 8 GLN HA . 7169 1
24 . 1 1 9 9 PHE H H 1 8.11 0.02 . 1 . . . . 9 PHE H . 7169 1
25 . 1 1 9 9 PHE HA H 1 4.25 0.02 . 1 . . . . 9 PHE HA . 7169 1
26 . 1 1 9 9 PHE HB2 H 1 3.17 0.02 . 1 . . . . 9 PHE HB2 . 7169 1
27 . 1 1 9 9 PHE HB3 H 1 3.00 0.02 . 1 . . . . 9 PHE HB3 . 7169 1
28 . 1 1 10 10 LYS H H 1 8.07 0.02 . 1 . . . . 10 LYS H . 7169 1
29 . 1 1 10 10 LYS HA H 1 4.34 0.02 . 1 . . . . 10 LYS HA . 7169 1
30 . 1 1 10 10 LYS HB2 H 1 1.76 0.02 . 1 . . . . 10 LYS HB2 . 7169 1
31 . 1 1 10 10 LYS HB3 H 1 1.69 0.02 . 1 . . . . 10 LYS HB3 . 7169 1
32 . 1 1 10 10 LYS HG2 H 1 1.37 0.02 . 2 . . . . 10 LYS HG2 . 7169 1
33 . 1 1 11 11 VAL H H 1 8.17 0.02 . 1 . . . . 11 VAL H . 7169 1
34 . 1 1 11 11 VAL HA H 1 4.14 0.02 . 1 . . . . 11 VAL HA . 7169 1
35 . 1 1 11 11 VAL HB H 1 2.08 0.02 . 1 . . . . 11 VAL HB . 7169 1
36 . 1 1 11 11 VAL HG11 H 1 0.97 0.02 . 2 . . . . 11 VAL HG1 . 7169 1
37 . 1 1 11 11 VAL HG12 H 1 0.97 0.02 . 2 . . . . 11 VAL HG1 . 7169 1
38 . 1 1 11 11 VAL HG13 H 1 0.97 0.02 . 2 . . . . 11 VAL HG1 . 7169 1
39 . 1 1 12 12 VAL H H 1 8.19 0.02 . 1 . . . . 12 VAL H . 7169 1
40 . 1 1 12 12 VAL HA H 1 4.25 0.02 . 1 . . . . 12 VAL HA . 7169 1
41 . 1 1 12 12 VAL HB H 1 2.14 0.02 . 1 . . . . 12 VAL HB . 7169 1
42 . 1 1 12 12 VAL HG11 H 1 0.96 0.02 . 2 . . . . 12 VAL HG1 . 7169 1
43 . 1 1 12 12 VAL HG12 H 1 0.96 0.02 . 2 . . . . 12 VAL HG1 . 7169 1
44 . 1 1 12 12 VAL HG13 H 1 0.96 0.02 . 2 . . . . 12 VAL HG1 . 7169 1
45 . 1 1 13 13 THR H H 1 8.11 0.02 . 1 . . . . 13 THR H . 7169 1
46 . 1 1 13 13 THR HA H 1 4.72 0.02 . 1 . . . . 13 THR HA . 7169 1
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_chem_shift_list_2
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode chem_shift_list_2
_Assigned_chem_shift_list.Entry_ID 7169
_Assigned_chem_shift_list.ID 2
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $conditions_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
. 2D_TOCSY 2 $sample_2 isotropic 7169 2
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 . 1 1 2 2 GLY H H 1 7.75 0.02 . 1 . . . . 2 GLY HN . 7169 2
2 . 1 1 2 2 GLY HA2 H 1 4.17 0.02 . 2 . . . . 2 GLY HA2 . 7169 2
3 . 1 1 3 3 GLY H H 1 8.09 0.02 . 1 . . . . 3 GLY HN . 7169 2
4 . 1 1 3 3 GLY HA2 H 1 3.92 0.02 . 2 . . . . 3 GLY HA2 . 7169 2
5 . 1 1 4 4 PHE H H 1 8.22 0.02 . 1 . . . . 4 PHE HN . 7169 2
6 . 1 1 4 4 PHE HA H 1 4.53 0.02 . 1 . . . . 4 PHE HA . 7169 2
7 . 1 1 5 5 LEU H H 1 8.10 0.02 . 1 . . . . 5 LEU HN . 7169 2
8 . 1 1 5 5 LEU HA H 1 4.62 0.02 . 1 . . . . 5 LEU HA . 7169 2
9 . 1 1 6 6 ARG H H 1 8.05 0.02 . 1 . . . . 6 ARG HN . 7169 2
10 . 1 1 6 6 ARG HA H 1 4.33 0.02 . 1 . . . . 6 ARG HA . 7169 2
11 . 1 1 7 7 ARG H H 1 8.08 0.02 . 1 . . . . 7 ARG HN . 7169 2
12 . 1 1 7 7 ARG HA H 1 4.23 0.02 . 1 . . . . 7 ARG HA . 7169 2
13 . 1 1 8 8 GLN H H 1 8.22 0.02 . 1 . . . . 8 GLN HN . 7169 2
14 . 1 1 8 8 GLN HA H 1 4.68 0.02 . 1 . . . . 8 GLN HA . 7169 2
15 . 1 1 9 9 PHE H H 1 8.11 0.02 . 1 . . . . 9 PHE HN . 7169 2
16 . 1 1 9 9 PHE HA H 1 4.20 0.02 . 1 . . . . 9 PHE HA . 7169 2
17 . 1 1 10 10 LYS H H 1 8.07 0.02 . 1 . . . . 10 LYS HN . 7169 2
18 . 1 1 10 10 LYS HA H 1 4.24 0.02 . 1 . . . . 10 LYS HA . 7169 2
19 . 1 1 11 11 VAL H H 1 8.16 0.02 . 1 . . . . 11 VAL HN . 7169 2
20 . 1 1 11 11 VAL HA H 1 4.13 0.02 . 1 . . . . 11 VAL HA . 7169 2
21 . 1 1 12 12 VAL H H 1 8.18 0.02 . 1 . . . . 12 VAL HN . 7169 2
22 . 1 1 12 12 VAL HA H 1 4.24 0.02 . 1 . . . . 12 VAL HA . 7169 2
23 . 1 1 13 13 THR H H 1 8.09 0.02 . 1 . . . . 13 THR HN . 7169 2
24 . 1 1 13 13 THR HA H 1 4.70 0.02 . 1 . . . . 13 THR HA . 7169 2
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_chem_shift_list_3
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode chem_shift_list_3
_Assigned_chem_shift_list.Entry_ID 7169
_Assigned_chem_shift_list.ID 3
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $conditions_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
. 2D_TOCSY 1 $sample_1 isotropic 7169 3
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 . 1 1 2 2 GLY H H 1 8.50 0.02 . 1 . . . . 2 GLY H . 7169 3
2 . 1 1 2 2 GLY HA2 H 1 3.91 0.02 . 1 . . . . 2 GLY HA2 . 7169 3
3 . 1 1 3 3 GLY H H 1 7.91 0.02 . 1 . . . . 3 GLY H . 7169 3
4 . 1 1 3 3 GLY HA2 H 1 3.87 0.02 . 1 . . . . 3 GLY HA2 . 7169 3
5 . 1 1 4 4 PHE H H 1 8.18 0.02 . 1 . . . . 4 PHE H . 7169 3
6 . 1 1 4 4 PHE HA H 1 4.64 0.02 . 1 . . . . 4 PHE HA . 7169 3
7 . 1 1 4 4 PHE HB2 H 1 3.12 0.02 . 1 . . . . 4 PHE HB2 . 7169 3
8 . 1 1 4 4 PHE HB3 H 1 2.99 0.02 . 1 . . . . 4 PHE HB3 . 7169 3
9 . 1 1 5 5 LEU H H 1 8.18 0.02 . 1 . . . . 5 LEU H . 7169 3
10 . 1 1 5 5 LEU HA H 1 4.64 0.02 . 1 . . . . 5 LEU HA . 7169 3
11 . 1 1 5 5 LEU HD11 H 1 0.90 0.02 . 2 . . . . 5 LEU HD1 . 7169 3
12 . 1 1 5 5 LEU HD12 H 1 0.90 0.02 . 2 . . . . 5 LEU HD1 . 7169 3
13 . 1 1 5 5 LEU HD13 H 1 0.90 0.02 . 2 . . . . 5 LEU HD1 . 7169 3
14 . 1 1 5 5 LEU HD21 H 1 0.85 0.02 . 2 . . . . 5 LEU HD2 . 7169 3
15 . 1 1 5 5 LEU HD22 H 1 0.85 0.02 . 2 . . . . 5 LEU HD2 . 7169 3
16 . 1 1 5 5 LEU HD23 H 1 0.85 0.02 . 2 . . . . 5 LEU HD2 . 7169 3
17 . 1 1 6 6 ARG H H 1 8.20 0.02 . 1 . . . . 6 ARG H . 7169 3
18 . 1 1 6 6 ARG HA H 1 4.27 0.02 . 1 . . . . 6 ARG HA . 7169 3
19 . 1 1 6 6 ARG HB2 H 1 1.88 0.02 . 1 . . . . 6 ARG HB2 . 7169 3
20 . 1 1 6 6 ARG HB3 H 1 1.75 0.02 . 1 . . . . 6 ARG HB3 . 7169 3
21 . 1 1 6 6 ARG HG2 H 1 1.63 0.02 . 1 . . . . 6 ARG HG2 . 7169 3
22 . 1 1 6 6 ARG HG3 H 1 1.60 0.02 . 1 . . . . 6 ARG HG3 . 7169 3
23 . 1 1 8 8 GLN H H 1 8.32 0.02 . 1 . . . . 8 GLN H . 7169 3
24 . 1 1 8 8 GLN HA H 1 4.30 0.02 . 1 . . . . 8 GLN HA . 7169 3
25 . 1 1 8 8 GLN HB2 H 1 2.25 0.02 . 1 . . . . 8 GLN HB2 . 7169 3
26 . 1 1 8 8 GLN HB3 H 1 2.01 0.02 . 1 . . . . 8 GLN HB3 . 7169 3
27 . 1 1 8 8 GLN HG2 H 1 1.97 0.02 . 1 . . . . 8 GLN HG2 . 7169 3
28 . 1 1 8 8 GLN HG3 H 1 1.90 0.02 . 1 . . . . 8 GLN HG3 . 7169 3
29 . 1 1 9 9 PHE H H 1 8.06 0.02 . 1 . . . . 9 PHE H . 7169 3
30 . 1 1 9 9 PHE HA H 1 4.61 0.02 . 1 . . . . 9 PHE HA . 7169 3
31 . 1 1 9 9 PHE HB2 H 1 3.02 0.02 . 1 . . . . 9 PHE HB2 . 7169 3
32 . 1 1 9 9 PHE HB3 H 1 3.10 0.02 . 1 . . . . 9 PHE HB3 . 7169 3
33 . 1 1 11 11 VAL H H 1 8.25 0.02 . 1 . . . . 11 VAL H . 7169 3
34 . 1 1 11 11 VAL HA H 1 4.23 0.02 . 1 . . . . 11 VAL HA . 7169 3
35 . 1 1 11 11 VAL HB H 1 2.10 0.02 . 1 . . . . 11 VAL HB . 7169 3
36 . 1 1 11 11 VAL HG11 H 1 0.95 0.02 . 1 . . . . 11 VAL HG1 . 7169 3
37 . 1 1 11 11 VAL HG12 H 1 0.95 0.02 . 1 . . . . 11 VAL HG1 . 7169 3
38 . 1 1 11 11 VAL HG13 H 1 0.95 0.02 . 1 . . . . 11 VAL HG1 . 7169 3
39 . 1 1 12 12 VAL H H 1 8.16 0.02 . 1 . . . . 12 VAL H . 7169 3
40 . 1 1 12 12 VAL HA H 1 4.12 0.02 . 1 . . . . 12 VAL HA . 7169 3
41 . 1 1 12 12 VAL HB H 1 2.04 0.02 . 1 . . . . 12 VAL HB . 7169 3
42 . 1 1 12 12 VAL HG11 H 1 0.94 0.02 . 1 . . . . 12 VAL HG1 . 7169 3
43 . 1 1 12 12 VAL HG12 H 1 0.94 0.02 . 1 . . . . 12 VAL HG1 . 7169 3
44 . 1 1 12 12 VAL HG13 H 1 0.94 0.02 . 1 . . . . 12 VAL HG1 . 7169 3
stop_
save_