###################################
# 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_chemical_shift_assignment_data_set_one
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_data_set_one
_Assigned_chem_shift_list.Entry_ID 644
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one
_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_one . 644 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 18 18 PRO CA C 13 63.5 . . 1 . . . . . . . . 644 1
2 . 1 1 18 18 PRO HA H 1 4.94 . . 1 . . . . . . . . 644 1
3 . 1 1 18 18 PRO CG C 13 27.5 . . 1 . . . . . . . . 644 1
4 . 1 1 18 18 PRO HB2 H 1 2.43 . . 2 . . . . . . . . 644 1
5 . 1 1 18 18 PRO HB3 H 1 2.08 . . 2 . . . . . . . . 644 1
6 . 1 1 18 18 PRO HG2 H 1 2.21 . . 2 . . . . . . . . 644 1
7 . 1 1 18 18 PRO HG3 H 1 2.15 . . 2 . . . . . . . . 644 1
8 . 1 1 18 18 PRO HD2 H 1 3.96 . . 2 . . . . . . . . 644 1
9 . 1 1 18 18 PRO HD3 H 1 3.9 . . 2 . . . . . . . . 644 1
10 . 1 1 38 38 PRO CA C 13 62.9 . . 1 . . . . . . . . 644 1
11 . 1 1 38 38 PRO HA H 1 4.86 . . 1 . . . . . . . . 644 1
12 . 1 1 38 38 PRO CG C 13 28.1 . . 1 . . . . . . . . 644 1
13 . 1 1 38 38 PRO HB2 H 1 2.06 . . 2 . . . . . . . . 644 1
14 . 1 1 38 38 PRO HB3 H 1 1.91 . . 2 . . . . . . . . 644 1
15 . 1 1 38 38 PRO HG2 H 1 2.28 . . 2 . . . . . . . . 644 1
16 . 1 1 38 38 PRO HG3 H 1 1.99 . . 2 . . . . . . . . 644 1
17 . 1 1 38 38 PRO HD2 H 1 3.8 . . 2 . . . . . . . . 644 1
18 . 1 1 38 38 PRO HD3 H 1 3.79 . . 2 . . . . . . . . 644 1
19 . 1 1 49 49 PRO CA C 13 62.4 . . 1 . . . . . . . . 644 1
20 . 1 1 49 49 PRO HA H 1 4.66 . . 1 . . . . . . . . 644 1
21 . 1 1 49 49 PRO CG C 13 28.3 . . 1 . . . . . . . . 644 1
22 . 1 1 49 49 PRO HB2 H 1 2.36 . . 2 . . . . . . . . 644 1
23 . 1 1 49 49 PRO HB3 H 1 1.49 . . 2 . . . . . . . . 644 1
24 . 1 1 49 49 PRO HG2 H 1 2 . . 1 . . . . . . . . 644 1
25 . 1 1 49 49 PRO HG3 H 1 2 . . 1 . . . . . . . . 644 1
26 . 1 1 49 49 PRO HD2 H 1 3.74 . . 2 . . . . . . . . 644 1
27 . 1 1 49 49 PRO HD3 H 1 3.51 . . 2 . . . . . . . . 644 1
28 . 1 1 54 54 PRO CA C 13 65.3 . . 1 . . . . . . . . 644 1
29 . 1 1 54 54 PRO HA H 1 4.28 . . 1 . . . . . . . . 644 1
30 . 1 1 54 54 PRO CG C 13 27.7 . . 1 . . . . . . . . 644 1
31 . 1 1 54 54 PRO HB2 H 1 2.31 . . 2 . . . . . . . . 644 1
32 . 1 1 54 54 PRO HB3 H 1 1.9 . . 2 . . . . . . . . 644 1
33 . 1 1 54 54 PRO HG2 H 1 1.92 . . 2 . . . . . . . . 644 1
34 . 1 1 54 54 PRO HG3 H 1 1.78 . . 2 . . . . . . . . 644 1
35 . 1 1 54 54 PRO HD2 H 1 3.58 . . 2 . . . . . . . . 644 1
36 . 1 1 54 54 PRO HD3 H 1 2.66 . . 2 . . . . . . . . 644 1
37 . 1 1 63 63 PRO CA C 13 65.9 . . 1 . . . . . . . . 644 1
38 . 1 1 63 63 PRO HA H 1 4.17 . . 1 . . . . . . . . 644 1
39 . 1 1 63 63 PRO CG C 13 28.4 . . 1 . . . . . . . . 644 1
40 . 1 1 63 63 PRO HB2 H 1 2.41 . . 2 . . . . . . . . 644 1
41 . 1 1 63 63 PRO HB3 H 1 1.83 . . 2 . . . . . . . . 644 1
42 . 1 1 63 63 PRO HG2 H 1 2.22 . . 2 . . . . . . . . 644 1
43 . 1 1 63 63 PRO HG3 H 1 1.9 . . 2 . . . . . . . . 644 1
44 . 1 1 63 63 PRO HD2 H 1 3.92 . . 2 . . . . . . . . 644 1
45 . 1 1 63 63 PRO HD3 H 1 3.76 . . 2 . . . . . . . . 644 1
46 . 1 1 124 124 PRO CA C 13 64.4 . . 1 . . . . . . . . 644 1
47 . 1 1 124 124 PRO HA H 1 4.65 . . 1 . . . . . . . . 644 1
48 . 1 1 124 124 PRO CG C 13 24.1 . . 1 . . . . . . . . 644 1
49 . 1 1 124 124 PRO HB2 H 1 2.41 . . 2 . . . . . . . . 644 1
50 . 1 1 124 124 PRO HB3 H 1 2.15 . . 2 . . . . . . . . 644 1
51 . 1 1 124 124 PRO HG2 H 1 2.02 . . 2 . . . . . . . . 644 1
52 . 1 1 124 124 PRO HG3 H 1 1.34 . . 2 . . . . . . . . 644 1
53 . 1 1 124 124 PRO HD2 H 1 3.62 . . 2 . . . . . . . . 644 1
54 . 1 1 124 124 PRO HD3 H 1 3.58 . . 2 . . . . . . . . 644 1
stop_
save_