###################################
# 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_assigned_chemical_shifts_set_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_set_1
_Assigned_chem_shift_list.Entry_ID 4399
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_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 . 4399 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 GLY HA2 H 1 3.95 . . 1 . . . . . . . . 4399 1
2 . 1 1 1 1 GLY HA3 H 1 3.95 . . 1 . . . . . . . . 4399 1
3 . 1 1 2 2 CYS H H 1 8.91 . . 1 . . . . . . . . 4399 1
4 . 1 1 2 2 CYS HA H 1 4.66 . . 1 . . . . . . . . 4399 1
5 . 1 1 2 2 CYS HB2 H 1 3.41 . . 1 . . . . . . . . 4399 1
6 . 1 1 2 2 CYS HB3 H 1 2.85 . . 1 . . . . . . . . 4399 1
7 . 1 1 3 3 CYS H H 1 8.50 . . 1 . . . . . . . . 4399 1
8 . 1 1 3 3 CYS HA H 1 4.45 . . 1 . . . . . . . . 4399 1
9 . 1 1 3 3 CYS HB2 H 1 3.44 . . 1 . . . . . . . . 4399 1
10 . 1 1 3 3 CYS HB3 H 1 2.94 . . 1 . . . . . . . . 4399 1
11 . 1 1 4 4 SER H H 1 8.09 . . 1 . . . . . . . . 4399 1
12 . 1 1 4 4 SER HA H 1 4.59 . . 1 . . . . . . . . 4399 1
13 . 1 1 4 4 SER HB2 H 1 4.06 . . 2 . . . . . . . . 4399 1
14 . 1 1 4 4 SER HB3 H 1 3.99 . . 2 . . . . . . . . 4399 1
15 . 1 1 5 5 ASP H H 1 8.08 . . 1 . . . . . . . . 4399 1
16 . 1 1 5 5 ASP HA H 1 5.23 . . 1 . . . . . . . . 4399 1
17 . 1 1 5 5 ASP HB2 H 1 3.31 . . 2 . . . . . . . . 4399 1
18 . 1 1 5 5 ASP HB3 H 1 2.84 . . 2 . . . . . . . . 4399 1
19 . 1 1 6 6 PRO HA H 1 4.41 . . 1 . . . . . . . . 4399 1
20 . 1 1 6 6 PRO HB2 H 1 2.52 . . 2 . . . . . . . . 4399 1
21 . 1 1 6 6 PRO HB3 H 1 2.08 . . 2 . . . . . . . . 4399 1
22 . 1 1 6 6 PRO HG2 H 1 2.18 . . 1 . . . . . . . . 4399 1
23 . 1 1 6 6 PRO HG3 H 1 2.18 . . 1 . . . . . . . . 4399 1
24 . 1 1 6 6 PRO HD2 H 1 4.11 . . 2 . . . . . . . . 4399 1
25 . 1 1 6 6 PRO HD3 H 1 4.04 . . 2 . . . . . . . . 4399 1
26 . 1 1 7 7 ARG H H 1 8.40 . . 1 . . . . . . . . 4399 1
27 . 1 1 7 7 ARG HA H 1 4.41 . . 1 . . . . . . . . 4399 1
28 . 1 1 7 7 ARG HB2 H 1 2.05 . . 2 . . . . . . . . 4399 1
29 . 1 1 7 7 ARG HB3 H 1 1.90 . . 2 . . . . . . . . 4399 1
30 . 1 1 7 7 ARG HG2 H 1 1.78 . . 1 . . . . . . . . 4399 1
31 . 1 1 7 7 ARG HG3 H 1 1.78 . . 1 . . . . . . . . 4399 1
32 . 1 1 7 7 ARG HD2 H 1 3.32 . . 1 . . . . . . . . 4399 1
33 . 1 1 7 7 ARG HD3 H 1 3.32 . . 1 . . . . . . . . 4399 1
34 . 1 1 7 7 ARG HE H 1 7.49 . . 1 . . . . . . . . 4399 1
35 . 1 1 8 8 CYS H H 1 8.12 . . 1 . . . . . . . . 4399 1
36 . 1 1 8 8 CYS HA H 1 4.52 . . 1 . . . . . . . . 4399 1
37 . 1 1 8 8 CYS HB2 H 1 3.67 . . 2 . . . . . . . . 4399 1
38 . 1 1 8 8 CYS HB3 H 1 3.21 . . 2 . . . . . . . . 4399 1
39 . 1 1 9 9 ALA H H 1 8.24 . . 1 . . . . . . . . 4399 1
40 . 1 1 9 9 ALA HA H 1 4.21 . . 1 . . . . . . . . 4399 1
41 . 1 1 9 9 ALA HB1 H 1 1.47 . . 1 . . . . . . . . 4399 1
42 . 1 1 9 9 ALA HB2 H 1 1.47 . . 1 . . . . . . . . 4399 1
43 . 1 1 9 9 ALA HB3 H 1 1.47 . . 1 . . . . . . . . 4399 1
44 . 1 1 10 10 TRP H H 1 7.94 . . 1 . . . . . . . . 4399 1
45 . 1 1 10 10 TRP HA H 1 4.59 . . 1 . . . . . . . . 4399 1
46 . 1 1 10 10 TRP HB2 H 1 3.51 . . 1 . . . . . . . . 4399 1
47 . 1 1 10 10 TRP HB3 H 1 3.32 . . 1 . . . . . . . . 4399 1
48 . 1 1 10 10 TRP HD1 H 1 7.28 . . 1 . . . . . . . . 4399 1
49 . 1 1 10 10 TRP HE1 H 1 10.20 . . 1 . . . . . . . . 4399 1
50 . 1 1 10 10 TRP HE3 H 1 7.08 . . 1 . . . . . . . . 4399 1
51 . 1 1 10 10 TRP HZ2 H 1 7.43 . . 1 . . . . . . . . 4399 1
52 . 1 1 10 10 TRP HZ3 H 1 7.15 . . 1 . . . . . . . . 4399 1
53 . 1 1 10 10 TRP HH2 H 1 7.41 . . 1 . . . . . . . . 4399 1
54 . 1 1 11 11 ARG H H 1 7.82 . . 1 . . . . . . . . 4399 1
55 . 1 1 11 11 ARG HA H 1 3.89 . . 1 . . . . . . . . 4399 1
56 . 1 1 11 11 ARG HB2 H 1 1.49 . . 1 . . . . . . . . 4399 1
57 . 1 1 11 11 ARG HB3 H 1 1.49 . . 1 . . . . . . . . 4399 1
58 . 1 1 11 11 ARG HG2 H 1 0.69 . . 2 . . . . . . . . 4399 1
59 . 1 1 11 11 ARG HG3 H 1 0.61 . . 2 . . . . . . . . 4399 1
60 . 1 1 11 11 ARG HD2 H 1 3.01 . . 1 . . . . . . . . 4399 1
61 . 1 1 11 11 ARG HD3 H 1 3.01 . . 1 . . . . . . . . 4399 1
62 . 1 1 11 11 ARG HE H 1 7.09 . . 1 . . . . . . . . 4399 1
63 . 1 1 12 12 CYS H H 1 8.80 . . 1 . . . . . . . . 4399 1
64 . 1 1 12 12 CYS HA H 1 4.66 . . 1 . . . . . . . . 4399 1
65 . 1 1 12 12 CYS HB2 H 1 3.52 . . 2 . . . . . . . . 4399 1
66 . 1 1 12 12 CYS HB3 H 1 3.21 . . 2 . . . . . . . . 4399 1
stop_
save_