###################################
# 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 2802
_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 . 2802 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 3 3 PRO CA C 13 65.7 . . 1 . . . . . . . . 2802 1
2 . 1 1 3 3 PRO CB C 13 29.8 . . 1 . . . . . . . . 2802 1
3 . 1 1 3 3 PRO CD C 13 50.06 . . 1 . . . . . . . . 2802 1
4 . 1 1 5 5 ALA CA C 13 54.04 . . 1 . . . . . . . . 2802 1
5 . 1 1 5 5 ALA CB C 13 17.1 . . 1 . . . . . . . . 2802 1
6 . 1 1 7 7 ALA CA C 13 53.87 . . 1 . . . . . . . . 2802 1
7 . 1 1 7 7 ALA CB C 13 17.1 . . 1 . . . . . . . . 2802 1
8 . 1 1 8 8 GLN CA C 13 58.08 . . 1 . . . . . . . . 2802 1
9 . 1 1 8 8 GLN CB C 13 27.25 . . 1 . . . . . . . . 2802 1
10 . 1 1 8 8 GLN CG C 13 31.95 . . 1 . . . . . . . . 2802 1
11 . 1 1 10 10 VAL CA C 13 65.8 . . 1 . . . . . . . . 2802 1
12 . 1 1 10 10 VAL CB C 13 30.55 . . 1 . . . . . . . . 2802 1
13 . 1 1 10 10 VAL CG1 C 13 20.91 . . 2 . . . . . . . . 2802 1
14 . 1 1 10 10 VAL CG2 C 13 19.7 . . 2 . . . . . . . . 2802 1
15 . 1 1 12 12 GLY CA C 13 45 . . 1 . . . . . . . . 2802 1
16 . 1 1 13 13 LEU CA C 13 54.05 . . 1 . . . . . . . . 2802 1
17 . 1 1 13 13 LEU CB C 13 41.6 . . 1 . . . . . . . . 2802 1
18 . 1 1 13 13 LEU CG C 13 25.7 . . 1 . . . . . . . . 2802 1
19 . 1 1 13 13 LEU CD1 C 13 23.34 . . 2 . . . . . . . . 2802 1
20 . 1 1 13 13 LEU CD2 C 13 21.42 . . 2 . . . . . . . . 2802 1
21 . 1 1 15 15 PRO CA C 13 64.75 . . 1 . . . . . . . . 2802 1
22 . 1 1 15 15 PRO CB C 13 30.1 . . 1 . . . . . . . . 2802 1
23 . 1 1 15 15 PRO CD C 13 50.61 . . 1 . . . . . . . . 2802 1
24 . 1 1 16 16 VAL CA C 13 64.2 . . 1 . . . . . . . . 2802 1
25 . 1 1 16 16 VAL CB C 13 30.47 . . 1 . . . . . . . . 2802 1
26 . 1 1 16 16 VAL CG1 C 13 20.28 . . 2 . . . . . . . . 2802 1
27 . 1 1 16 16 VAL CG2 C 13 19.5 . . 2 . . . . . . . . 2802 1
28 . 1 1 19 19 GLU CA C 13 56.95 . . 1 . . . . . . . . 2802 1
29 . 1 1 19 19 GLU CB C 13 32.65 . . 1 . . . . . . . . 2802 1
30 . 1 1 19 19 GLU CG C 13 28.1 . . 1 . . . . . . . . 2802 1
31 . 1 1 20 20 GLN CA C 13 55.68 . . 1 . . . . . . . . 2802 1
32 . 1 1 20 20 GLN CB C 13 38.08 . . 1 . . . . . . . . 2802 1
33 . 1 1 20 20 GLN CG C 13 27.98 . . 1 . . . . . . . . 2802 1
stop_
save_