###################################
# 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 5478
_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 . 5478 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 CYS HB3 H 1 3.17 0.02 . 2 . . . . . . . . 5478 1
2 . 1 1 2 2 LYS H H 1 8.91 0.02 . 1 . . . . . . . . 5478 1
3 . 1 1 2 2 LYS HA H 1 4.51 0.02 . 1 . . . . . . . . 5478 1
4 . 1 1 2 2 LYS HB2 H 1 1.72 0.02 . 2 . . . . . . . . 5478 1
5 . 1 1 2 2 LYS HB3 H 1 1.81 0.02 . 2 . . . . . . . . 5478 1
6 . 1 1 2 2 LYS HG3 H 1 1.40 0.02 . 2 . . . . . . . . 5478 1
7 . 1 1 2 2 LYS HD3 H 1 1.61 0.02 . 2 . . . . . . . . 5478 1
8 . 1 1 3 3 ILE H H 1 8.53 0.02 . 1 . . . . . . . . 5478 1
9 . 1 1 3 3 ILE HA H 1 4.14 0.02 . 1 . . . . . . . . 5478 1
10 . 1 1 3 3 ILE HB H 1 1.81 0.02 . 1 . . . . . . . . 5478 1
11 . 1 1 3 3 ILE HG12 H 1 1.17 0.02 . 2 . . . . . . . . 5478 1
12 . 1 1 3 3 ILE HG13 H 1 1.51 0.02 . 2 . . . . . . . . 5478 1
13 . 1 1 3 3 ILE HD11 H 1 0.88 0.02 . 1 . . . . . . . . 5478 1
14 . 1 1 3 3 ILE HD12 H 1 0.88 0.02 . 1 . . . . . . . . 5478 1
15 . 1 1 3 3 ILE HD13 H 1 0.88 0.02 . 1 . . . . . . . . 5478 1
16 . 1 1 4 4 GLY H H 1 8.54 0.02 . 1 . . . . . . . . 5478 1
17 . 1 1 4 4 GLY HA2 H 1 3.89 0.02 . 2 . . . . . . . . 5478 1
18 . 1 1 4 4 GLY HA3 H 1 3.94 0.02 . 2 . . . . . . . . 5478 1
19 . 1 1 5 5 PHE H H 1 8.31 0.02 . 1 . . . . . . . . 5478 1
20 . 1 1 5 5 PHE HA H 1 4.71 0.02 . 1 . . . . . . . . 5478 1
21 . 1 1 5 5 PHE HB2 H 1 2.99 0.02 . 2 . . . . . . . . 5478 1
22 . 1 1 5 5 PHE HB3 H 1 3.17 0.02 . 2 . . . . . . . . 5478 1
23 . 1 1 6 6 GLY H H 1 8.38 0.02 . 1 . . . . . . . . 5478 1
24 . 1 1 6 6 GLY HA2 H 1 3.92 0.02 . 2 . . . . . . . . 5478 1
25 . 1 1 6 6 GLY HA3 H 1 4.15 0.02 . 2 . . . . . . . . 5478 1
26 . 1 1 7 7 PRO HA H 1 4.40 0.02 . 1 . . . . . . . . 5478 1
27 . 1 1 7 7 PRO HB3 H 1 2.25 0.02 . 2 . . . . . . . . 5478 1
28 . 1 1 7 7 PRO HG2 H 1 1.96 0.02 . 2 . . . . . . . . 5478 1
29 . 1 1 7 7 PRO HG3 H 1 2.00 0.02 . 2 . . . . . . . . 5478 1
30 . 1 1 7 7 PRO HD2 H 1 3.55 0.02 . 2 . . . . . . . . 5478 1
31 . 1 1 7 7 PRO HD3 H 1 3.65 0.02 . 2 . . . . . . . . 5478 1
32 . 1 1 8 8 ASP H H 1 8.56 0.02 . 1 . . . . . . . . 5478 1
33 . 1 1 8 8 ASP HA H 1 4.98 0.02 . 1 . . . . . . . . 5478 1
34 . 1 1 8 8 ASP HB2 H 1 2.70 0.02 . 2 . . . . . . . . 5478 1
35 . 1 1 8 8 ASP HB3 H 1 2.89 0.02 . 2 . . . . . . . . 5478 1
36 . 1 1 9 9 PRO HA H 1 4.42 0.02 . 1 . . . . . . . . 5478 1
37 . 1 1 9 9 PRO HG2 H 1 1.89 0.02 . 2 . . . . . . . . 5478 1
38 . 1 1 9 9 PRO HG3 H 1 1.99 0.02 . 2 . . . . . . . . 5478 1
39 . 1 1 10 10 THR H H 1 8.16 0.02 . 1 . . . . . . . . 5478 1
40 . 1 1 10 10 THR HA H 1 4.27 0.02 . 1 . . . . . . . . 5478 1
41 . 1 1 10 10 THR HB H 1 4.20 0.02 . 1 . . . . . . . . 5478 1
42 . 1 1 10 10 THR HG21 H 1 1.12 0.02 . 1 . . . . . . . . 5478 1
43 . 1 1 10 10 THR HG22 H 1 1.12 0.02 . 1 . . . . . . . . 5478 1
44 . 1 1 10 10 THR HG23 H 1 1.12 0.02 . 1 . . . . . . . . 5478 1
45 . 1 1 11 11 PHE H H 1 8.12 0.02 . 1 . . . . . . . . 5478 1
46 . 1 1 11 11 PHE HA H 1 4.62 0.02 . 1 . . . . . . . . 5478 1
47 . 1 1 11 11 PHE HB2 H 1 3.09 0.02 . 2 . . . . . . . . 5478 1
48 . 1 1 11 11 PHE HB3 H 1 3.18 0.02 . 2 . . . . . . . . 5478 1
49 . 1 1 12 12 SER H H 1 8.25 0.02 . 1 . . . . . . . . 5478 1
50 . 1 1 12 12 SER HA H 1 4.49 0.02 . 1 . . . . . . . . 5478 1
51 . 1 1 12 12 SER HB2 H 1 3.80 0.02 . 2 . . . . . . . . 5478 1
52 . 1 1 12 12 SER HB3 H 1 3.88 0.02 . 2 . . . . . . . . 5478 1
53 . 1 1 13 13 SER H H 1 8.44 0.02 . 1 . . . . . . . . 5478 1
54 . 1 1 13 13 SER HA H 1 4.49 0.02 . 1 . . . . . . . . 5478 1
55 . 1 1 13 13 SER HB2 H 1 3.90 0.02 . 2 . . . . . . . . 5478 1
56 . 1 1 13 13 SER HB3 H 1 3.96 0.02 . 2 . . . . . . . . 5478 1
57 . 1 1 14 14 CYS H H 1 8.59 0.02 . 1 . . . . . . . . 5478 1
stop_
save_