###################################
# 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 1358
_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 . 1358 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 LYS HZ1 H 1 7.531 . . 1 . . . . 1 . . . 1358 1
2 . 1 1 1 1 LYS HZ2 H 1 7.531 . . 1 . . . . 1 . . . 1358 1
3 . 1 1 1 1 LYS HZ3 H 1 7.531 . . 1 . . . . 1 . . . 1358 1
4 . 1 1 2 2 GLU H H 1 8.877 . . 1 . . . . 2 . . . 1358 1
5 . 1 1 3 3 THR H H 1 8.435 . . 1 . . . . 3 . . . 1358 1
6 . 1 1 4 4 ALA H H 1 8.512 . . 1 . . . . 4 . . . 1358 1
7 . 1 1 5 5 ALA H H 1 8.324 . . 1 . . . . 5 . . . 1358 1
8 . 1 1 6 6 ALA H H 1 8.186 . . 1 . . . . 6 . . . 1358 1
9 . 1 1 7 7 LYS H H 1 8.183 . . 1 . . . . 7 . . . 1358 1
10 . 1 1 7 7 LYS HZ1 H 1 7.531 . . 1 . . . . 7 . . . 1358 1
11 . 1 1 7 7 LYS HZ2 H 1 7.531 . . 1 . . . . 7 . . . 1358 1
12 . 1 1 7 7 LYS HZ3 H 1 7.531 . . 1 . . . . 7 . . . 1358 1
13 . 1 1 8 8 PHE H H 1 8.148 . . 1 . . . . 8 . . . 1358 1
14 . 1 1 9 9 GLU H H 1 8.179 . . 1 . . . . 9 . . . 1358 1
15 . 1 1 10 10 ARG H H 1 8.281 . . 1 . . . . 10 . . . 1358 1
16 . 1 1 10 10 ARG HE H 1 7.289 . . 1 . . . . 10 . . . 1358 1
17 . 1 1 10 10 ARG HH11 H 1 6.709 . . 1 . . . . 10 . . . 1358 1
18 . 1 1 10 10 ARG HH12 H 1 6.709 . . 1 . . . . 10 . . . 1358 1
19 . 1 1 10 10 ARG HH21 H 1 6.709 . . 1 . . . . 10 . . . 1358 1
20 . 1 1 10 10 ARG HH22 H 1 6.709 . . 1 . . . . 10 . . . 1358 1
21 . 1 1 11 11 GLN H H 1 8.351 . . 1 . . . . 11 . . . 1358 1
22 . 1 1 11 11 GLN HE21 H 1 6.867 . . 2 . . . . 11 . . . 1358 1
23 . 1 1 11 11 GLN HE22 H 1 7.5 . . 2 . . . . 11 . . . 1358 1
24 . 1 1 12 12 HIS H H 1 8.505 . . 1 . . . . 12 . . . 1358 1
25 . 1 1 12 12 HIS HD1 H 1 8.578 . . 1 . . . . 12 . . . 1358 1
26 . 1 1 13 13 MET H H 1 8.39 . . 1 . . . . 13 . . . 1358 1
27 . 1 1 14 14 ASP H H 1 8.592 . . 1 . . . . 14 . . . 1358 1
28 . 1 1 15 15 SER H H 1 8.355 . . 1 . . . . 15 . . . 1358 1
29 . 1 1 16 16 SER H H 1 8.272 . . 1 . . . . 16 . . . 1358 1
30 . 1 1 17 17 THR H H 1 8.211 . . 1 . . . . 17 . . . 1358 1
31 . 1 1 18 18 SER H H 1 8.432 . . 1 . . . . 18 . . . 1358 1
32 . 1 1 19 19 ALA H H 1 8.259 . . 1 . . . . 19 . . . 1358 1
stop_
save_