###################################
# 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_shift_set_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode shift_set_1
_Assigned_chem_shift_list.Entry_ID 6006
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference
_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
. . 1 $sample_1 . 6006 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 1 1 PRO HA H 1 4.073 0.003 . 1 . . . . . . . . 6006 1
2 . 1 1 1 1 PRO HB2 H 1 1.837 0.004 . 1 . . . . . . . . 6006 1
3 . 1 1 1 1 PRO HB3 H 1 2.286 0.004 . 1 . . . . . . . . 6006 1
4 . 1 1 1 1 PRO HG2 H 1 1.848 0.001 . 1 . . . . . . . . 6006 1
5 . 1 1 1 1 PRO HG3 H 1 1.848 0.001 . 1 . . . . . . . . 6006 1
6 . 1 1 1 1 PRO HD2 H 1 3.129 0.005 . 1 . . . . . . . . 6006 1
7 . 1 1 1 1 PRO HD3 H 1 3.195 0.002 . 1 . . . . . . . . 6006 1
8 . 1 1 2 2 PHE H H 1 8.749 0.002 . 1 . . . . . . . . 6006 1
9 . 1 1 2 2 PHE HA H 1 4.641 0.005 . 1 . . . . . . . . 6006 1
10 . 1 1 2 2 PHE HB2 H 1 2.763 0.006 . 1 . . . . . . . . 6006 1
11 . 1 1 2 2 PHE HB3 H 1 3.076 0.010 . 1 . . . . . . . . 6006 1
12 . 1 1 2 2 PHE HD1 H 1 7.297 0.002 . 4 . . . . . . . . 6006 1
13 . 1 1 2 2 PHE HD2 H 1 7.297 0.002 . 4 . . . . . . . . 6006 1
14 . 1 1 2 2 PHE HE1 H 1 7.297 0.002 . 4 . . . . . . . . 6006 1
15 . 1 1 2 2 PHE HE2 H 1 7.297 0.002 . 4 . . . . . . . . 6006 1
16 . 1 1 2 2 PHE HZ H 1 7.297 0.002 . 4 . . . . . . . . 6006 1
17 . 1 1 3 3 CYS H H 1 8.520 0.002 . 1 . . . . . . . . 6006 1
18 . 1 1 3 3 CYS HA H 1 4.813 0.001 . 1 . . . . . . . . 6006 1
19 . 1 1 3 3 CYS HB2 H 1 2.943 0.005 . 1 . . . . . . . . 6006 1
20 . 1 1 3 3 CYS HB3 H 1 2.839 0.008 . 1 . . . . . . . . 6006 1
21 . 1 1 4 4 ASN H H 1 8.219 0.003 . 1 . . . . . . . . 6006 1
22 . 1 1 4 4 ASN HA H 1 4.582 0.007 . 1 . . . . . . . . 6006 1
23 . 1 1 4 4 ASN HB2 H 1 2.998 0.008 . 1 . . . . . . . . 6006 1
24 . 1 1 4 4 ASN HB3 H 1 2.684 0.005 . 1 . . . . . . . . 6006 1
25 . 1 1 4 4 ASN HD21 H 1 7.479 0.001 . 1 . . . . . . . . 6006 1
26 . 1 1 4 4 ASN HD22 H 1 8.040 0.002 . 1 . . . . . . . . 6006 1
27 . 1 1 5 5 ALA H H 1 8.786 0.005 . 1 . . . . . . . . 6006 1
28 . 1 1 5 5 ALA HA H 1 3.807 0.001 . 1 . . . . . . . . 6006 1
29 . 1 1 5 5 ALA HB1 H 1 1.017 0.001 . 1 . . . . . . . . 6006 1
30 . 1 1 5 5 ALA HB2 H 1 1.017 0.001 . 1 . . . . . . . . 6006 1
31 . 1 1 5 5 ALA HB3 H 1 1.017 0.001 . 1 . . . . . . . . 6006 1
32 . 1 1 6 6 PHE H H 1 8.560 0.009 . 1 . . . . . . . . 6006 1
33 . 1 1 6 6 PHE HA H 1 4.401 0.002 . 1 . . . . . . . . 6006 1
34 . 1 1 6 6 PHE HB2 H 1 3.053 0.003 . 1 . . . . . . . . 6006 1
35 . 1 1 6 6 PHE HB3 H 1 3.053 0.003 . 1 . . . . . . . . 6006 1
36 . 1 1 6 6 PHE HD1 H 1 7.258 0.008 . 4 . . . . . . . . 6006 1
37 . 1 1 6 6 PHE HD2 H 1 7.258 0.008 . 4 . . . . . . . . 6006 1
38 . 1 1 6 6 PHE HE1 H 1 7.258 0.008 . 4 . . . . . . . . 6006 1
39 . 1 1 6 6 PHE HE2 H 1 7.258 0.008 . 4 . . . . . . . . 6006 1
40 . 1 1 6 6 PHE HZ H 1 7.258 0.008 . 4 . . . . . . . . 6006 1
41 . 1 1 7 7 THR H H 1 7.791 0.003 . 1 . . . . . . . . 6006 1
42 . 1 1 7 7 THR HA H 1 4.204 0.002 . 1 . . . . . . . . 6006 1
43 . 1 1 7 7 THR HB H 1 4.174 0.000 . 1 . . . . . . . . 6006 1
44 . 1 1 7 7 THR HG21 H 1 1.013 0.003 . 1 . . . . . . . . 6006 1
45 . 1 1 7 7 THR HG22 H 1 1.013 0.003 . 1 . . . . . . . . 6006 1
46 . 1 1 7 7 THR HG23 H 1 1.013 0.003 . 1 . . . . . . . . 6006 1
47 . 1 1 8 8 GLY H H 1 7.839 0.004 . 1 . . . . . . . . 6006 1
48 . 1 1 8 8 GLY HA2 H 1 3.501 0.008 . 1 . . . . . . . . 6006 1
49 . 1 1 8 8 GLY HA3 H 1 4.292 0.003 . 1 . . . . . . . . 6006 1
50 . 1 1 9 9 CYS H H 1 8.667 0.006 . 1 . . . . . . . . 6006 1
51 . 1 1 9 9 CYS HA H 1 4.756 0.006 . 1 . . . . . . . . 6006 1
52 . 1 1 9 9 CYS HB2 H 1 2.811 0.003 . 1 . . . . . . . . 6006 1
53 . 1 1 9 9 CYS HB3 H 1 2.962 0.007 . 1 . . . . . . . . 6006 1
stop_
loop_
_Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID
_Ambiguous_atom_chem_shift.Atom_chem_shift_ID
_Ambiguous_atom_chem_shift.Entry_ID
_Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID
1 16 6006 1
1 15 6006 1
1 14 6006 1
1 13 6006 1
1 12 6006 1
2 40 6006 1
2 39 6006 1
2 38 6006 1
2 37 6006 1
2 36 6006 1
stop_
save_