###################################
# 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 1588
_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 . 1588 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 TRP H H 1 7.77 . . 1 . . . . . . . . 1588 1
2 . 1 1 1 1 TRP HA H 1 4.53 . . 1 . . . . . . . . 1588 1
3 . 1 1 1 1 TRP HB2 H 1 2.79 . . 2 . . . . . . . . 1588 1
4 . 1 1 1 1 TRP HB3 H 1 3 . . 2 . . . . . . . . 1588 1
5 . 1 1 1 1 TRP HD1 H 1 7.17 . . 1 . . . . . . . . 1588 1
6 . 1 1 1 1 TRP HE1 H 1 11.03 . . 1 . . . . . . . . 1588 1
7 . 1 1 1 1 TRP HZ2 H 1 7.4 . . 1 . . . . . . . . 1588 1
8 . 1 1 1 1 TRP HZ3 H 1 6.64 . . 1 . . . . . . . . 1588 1
9 . 1 1 1 1 TRP HH2 H 1 6.96 . . 1 . . . . . . . . 1588 1
10 . 1 1 2 2 ILE H H 1 8.72 . . 1 . . . . . . . . 1588 1
11 . 1 1 2 2 ILE HA H 1 4.32 . . 1 . . . . . . . . 1588 1
12 . 1 1 2 2 ILE HB H 1 1.82 . . 1 . . . . . . . . 1588 1
13 . 1 1 2 2 ILE HG12 H 1 1.57 . . 1 . . . . . . . . 1588 1
14 . 1 1 2 2 ILE HG13 H 1 1.57 . . 1 . . . . . . . . 1588 1
15 . 1 1 2 2 ILE HG21 H 1 .87 . . 1 . . . . . . . . 1588 1
16 . 1 1 2 2 ILE HG22 H 1 .87 . . 1 . . . . . . . . 1588 1
17 . 1 1 2 2 ILE HG23 H 1 .87 . . 1 . . . . . . . . 1588 1
18 . 1 1 2 2 ILE HD11 H 1 .84 . . 1 . . . . . . . . 1588 1
19 . 1 1 2 2 ILE HD12 H 1 .84 . . 1 . . . . . . . . 1588 1
20 . 1 1 2 2 ILE HD13 H 1 .84 . . 1 . . . . . . . . 1588 1
21 . 1 1 3 3 PRO HA H 1 4.31 . . 1 . . . . . . . . 1588 1
22 . 1 1 3 3 PRO HB2 H 1 2.02 . . 2 . . . . . . . . 1588 1
23 . 1 1 3 3 PRO HB3 H 1 2.04 . . 2 . . . . . . . . 1588 1
24 . 1 1 3 3 PRO HG2 H 1 1.84 . . 1 . . . . . . . . 1588 1
25 . 1 1 3 3 PRO HG3 H 1 1.84 . . 1 . . . . . . . . 1588 1
26 . 1 1 3 3 PRO HD2 H 1 3.63 . . 1 . . . . . . . . 1588 1
27 . 1 1 3 3 PRO HD3 H 1 3.63 . . 1 . . . . . . . . 1588 1
28 . 1 1 4 4 ASP H H 1 8.5 . . 1 . . . . . . . . 1588 1
29 . 1 1 4 4 ASP HA H 1 4.67 . . 1 . . . . . . . . 1588 1
30 . 1 1 4 4 ASP HB2 H 1 2.51 . . 2 . . . . . . . . 1588 1
31 . 1 1 4 4 ASP HB3 H 1 2.71 . . 2 . . . . . . . . 1588 1
32 . 1 1 5 5 ILE H H 1 8.82 . . 1 . . . . . . . . 1588 1
33 . 1 1 5 5 ILE HA H 1 4.39 . . 1 . . . . . . . . 1588 1
34 . 1 1 5 5 ILE HB H 1 1.82 . . 1 . . . . . . . . 1588 1
35 . 1 1 5 5 ILE HG12 H 1 1.06 . . 2 . . . . . . . . 1588 1
36 . 1 1 5 5 ILE HG13 H 1 1.13 . . 2 . . . . . . . . 1588 1
37 . 1 1 5 5 ILE HG21 H 1 .94 . . 1 . . . . . . . . 1588 1
38 . 1 1 5 5 ILE HG22 H 1 .94 . . 1 . . . . . . . . 1588 1
39 . 1 1 5 5 ILE HG23 H 1 .94 . . 1 . . . . . . . . 1588 1
40 . 1 1 5 5 ILE HD11 H 1 .8 . . 1 . . . . . . . . 1588 1
41 . 1 1 5 5 ILE HD12 H 1 .8 . . 1 . . . . . . . . 1588 1
42 . 1 1 5 5 ILE HD13 H 1 .8 . . 1 . . . . . . . . 1588 1
43 . 1 1 6 6 GLN H H 1 8.13 . . 1 . . . . . . . . 1588 1
44 . 1 1 6 6 GLN HA H 1 4.15 . . 1 . . . . . . . . 1588 1
45 . 1 1 6 6 GLN HB2 H 1 1.57 . . 2 . . . . . . . . 1588 1
46 . 1 1 6 6 GLN HB3 H 1 1.69 . . 2 . . . . . . . . 1588 1
47 . 1 1 6 6 GLN HG2 H 1 2.73 . . 2 . . . . . . . . 1588 1
48 . 1 1 6 6 GLN HG3 H 1 2.98 . . 2 . . . . . . . . 1588 1
49 . 1 1 7 7 THR H H 1 7.67 . . 1 . . . . . . . . 1588 1
50 . 1 1 7 7 THR HA H 1 4.18 . . 1 . . . . . . . . 1588 1
51 . 1 1 7 7 THR HB H 1 3.96 . . 1 . . . . . . . . 1588 1
52 . 1 1 7 7 THR HG21 H 1 1 . . 1 . . . . . . . . 1588 1
53 . 1 1 7 7 THR HG22 H 1 1 . . 1 . . . . . . . . 1588 1
54 . 1 1 7 7 THR HG23 H 1 1 . . 1 . . . . . . . . 1588 1
55 . 1 1 8 8 ASP H H 1 8.21 . . 1 . . . . . . . . 1588 1
56 . 1 1 8 8 ASP HA H 1 4.88 . . 1 . . . . . . . . 1588 1
57 . 1 1 8 8 ASP HB2 H 1 2.46 . . 2 . . . . . . . . 1588 1
58 . 1 1 8 8 ASP HB3 H 1 2.75 . . 2 . . . . . . . . 1588 1
59 . 1 1 9 9 PRO HA H 1 4.01 . . 1 . . . . . . . . 1588 1
60 . 1 1 9 9 PRO HB2 H 1 1.03 . . 2 . . . . . . . . 1588 1
61 . 1 1 9 9 PRO HB3 H 1 1.4 . . 2 . . . . . . . . 1588 1
62 . 1 1 9 9 PRO HG2 H 1 .79 . . 2 . . . . . . . . 1588 1
63 . 1 1 9 9 PRO HG3 H 1 1.7 . . 2 . . . . . . . . 1588 1
64 . 1 1 9 9 PRO HD2 H 1 3.63 . . 2 . . . . . . . . 1588 1
65 . 1 1 9 9 PRO HD3 H 1 3.49 . . 2 . . . . . . . . 1588 1
66 . 1 1 10 10 ASN H H 1 7.96 . . 1 . . . . . . . . 1588 1
67 . 1 1 10 10 ASN HA H 1 4.25 . . 1 . . . . . . . . 1588 1
68 . 1 1 10 10 ASN HB2 H 1 2.58 . . 2 . . . . . . . . 1588 1
69 . 1 1 10 10 ASN HB3 H 1 2.43 . . 2 . . . . . . . . 1588 1
70 . 1 1 10 10 ASN HD21 H 1 6.64 . . 2 . . . . . . . . 1588 1
71 . 1 1 10 10 ASN HD22 H 1 6.96 . . 2 . . . . . . . . 1588 1
72 . 1 1 11 11 GLY H H 1 8.18 . . 1 . . . . . . . . 1588 1
73 . 1 1 11 11 GLY HA2 H 1 4.31 . . 2 . . . . . . . . 1588 1
74 . 1 1 11 11 GLY HA3 H 1 3.72 . . 2 . . . . . . . . 1588 1
75 . 1 1 12 12 LEU H H 1 7.85 . . 1 . . . . . . . . 1588 1
76 . 1 1 12 12 LEU HA H 1 4.36 . . 1 . . . . . . . . 1588 1
77 . 1 1 12 12 LEU HB2 H 1 1.4 . . 2 . . . . . . . . 1588 1
78 . 1 1 12 12 LEU HB3 H 1 1.45 . . 2 . . . . . . . . 1588 1
79 . 1 1 12 12 LEU HG H 1 1.58 . . 1 . . . . . . . . 1588 1
80 . 1 1 12 12 LEU HD11 H 1 .84 . . 1 . . . . . . . . 1588 1
81 . 1 1 12 12 LEU HD12 H 1 .84 . . 1 . . . . . . . . 1588 1
82 . 1 1 12 12 LEU HD13 H 1 .84 . . 1 . . . . . . . . 1588 1
83 . 1 1 12 12 LEU HD21 H 1 .84 . . 1 . . . . . . . . 1588 1
84 . 1 1 12 12 LEU HD22 H 1 .84 . . 1 . . . . . . . . 1588 1
85 . 1 1 12 12 LEU HD23 H 1 .84 . . 1 . . . . . . . . 1588 1
86 . 1 1 13 13 SER H H 1 7.97 . . 1 . . . . . . . . 1588 1
87 . 1 1 13 13 SER HA H 1 4.6 . . 1 . . . . . . . . 1588 1
88 . 1 1 13 13 SER HB2 H 1 3.52 . . 2 . . . . . . . . 1588 1
89 . 1 1 13 13 SER HB3 H 1 3.61 . . 2 . . . . . . . . 1588 1
90 . 1 1 14 14 PHE H H 1 8.14 . . 1 . . . . . . . . 1588 1
91 . 1 1 14 14 PHE HA H 1 4.55 . . 1 . . . . . . . . 1588 1
92 . 1 1 14 14 PHE HB2 H 1 2.39 . . 2 . . . . . . . . 1588 1
93 . 1 1 14 14 PHE HB3 H 1 2.58 . . 2 . . . . . . . . 1588 1
94 . 1 1 14 14 PHE HD1 H 1 7.47 . . 1 . . . . . . . . 1588 1
95 . 1 1 14 14 PHE HD2 H 1 7.47 . . 1 . . . . . . . . 1588 1
96 . 1 1 14 14 PHE HE1 H 1 7.4 . . 1 . . . . . . . . 1588 1
97 . 1 1 14 14 PHE HE2 H 1 7.37 . . 1 . . . . . . . . 1588 1
98 . 1 1 14 14 PHE HZ H 1 7.44 . . 1 . . . . . . . . 1588 1
99 . 1 1 15 15 ASN H H 1 7.99 . . 1 . . . . . . . . 1588 1
100 . 1 1 15 15 ASN HA H 1 4.48 . . 1 . . . . . . . . 1588 1
101 . 1 1 15 15 ASN HB2 H 1 2.77 . . 2 . . . . . . . . 1588 1
102 . 1 1 15 15 ASN HB3 H 1 3 . . 2 . . . . . . . . 1588 1
103 . 1 1 15 15 ASN HD21 H 1 7.01 . . 2 . . . . . . . . 1588 1
104 . 1 1 15 15 ASN HD22 H 1 7.63 . . 2 . . . . . . . . 1588 1
105 . 1 1 16 16 PRO HA H 1 4.26 . . 1 . . . . . . . . 1588 1
106 . 1 1 16 16 PRO HB2 H 1 2.02 . . 2 . . . . . . . . 1588 1
107 . 1 1 16 16 PRO HB3 H 1 2.1 . . 2 . . . . . . . . 1588 1
108 . 1 1 16 16 PRO HG2 H 1 1.73 . . 1 . . . . . . . . 1588 1
109 . 1 1 16 16 PRO HG3 H 1 1.73 . . 1 . . . . . . . . 1588 1
110 . 1 1 16 16 PRO HD2 H 1 3.84 . . 2 . . . . . . . . 1588 1
111 . 1 1 16 16 PRO HD3 H 1 3.58 . . 2 . . . . . . . . 1588 1
112 . 1 1 17 17 ILE H H 1 7.89 . . 1 . . . . . . . . 1588 1
113 . 1 1 17 17 ILE HA H 1 4.12 . . 1 . . . . . . . . 1588 1
114 . 1 1 17 17 ILE HB H 1 1.81 . . 1 . . . . . . . . 1588 1
115 . 1 1 17 17 ILE HG12 H 1 1.06 . . 2 . . . . . . . . 1588 1
116 . 1 1 17 17 ILE HG13 H 1 1.13 . . 2 . . . . . . . . 1588 1
117 . 1 1 17 17 ILE HG21 H 1 .82 . . 1 . . . . . . . . 1588 1
118 . 1 1 17 17 ILE HG22 H 1 .82 . . 1 . . . . . . . . 1588 1
119 . 1 1 17 17 ILE HG23 H 1 .82 . . 1 . . . . . . . . 1588 1
120 . 1 1 17 17 ILE HD11 H 1 .8 . . 1 . . . . . . . . 1588 1
121 . 1 1 17 17 ILE HD12 H 1 .8 . . 1 . . . . . . . . 1588 1
122 . 1 1 17 17 ILE HD13 H 1 .8 . . 1 . . . . . . . . 1588 1
123 . 1 1 18 18 SER H H 1 7.68 . . 1 . . . . . . . . 1588 1
124 . 1 1 18 18 SER HA H 1 4.31 . . 1 . . . . . . . . 1588 1
125 . 1 1 18 18 SER HB2 H 1 3.55 . . 2 . . . . . . . . 1588 1
126 . 1 1 18 18 SER HB3 H 1 3.62 . . 2 . . . . . . . . 1588 1
127 . 1 1 19 19 ASP H H 1 8.44 . . 1 . . . . . . . . 1588 1
128 . 1 1 19 19 ASP HA H 1 4.79 . . 1 . . . . . . . . 1588 1
129 . 1 1 19 19 ASP HB2 H 1 2.39 . . 2 . . . . . . . . 1588 1
130 . 1 1 19 19 ASP HB3 H 1 2.65 . . 2 . . . . . . . . 1588 1
131 . 1 1 20 20 PHE H H 1 8.31 . . 1 . . . . . . . . 1588 1
132 . 1 1 20 20 PHE HA H 1 4.54 . . 1 . . . . . . . . 1588 1
133 . 1 1 20 20 PHE HB2 H 1 2.52 . . 2 . . . . . . . . 1588 1
134 . 1 1 20 20 PHE HB3 H 1 2.73 . . 2 . . . . . . . . 1588 1
135 . 1 1 20 20 PHE HD1 H 1 7.49 . . 1 . . . . . . . . 1588 1
136 . 1 1 20 20 PHE HD2 H 1 7.49 . . 1 . . . . . . . . 1588 1
137 . 1 1 20 20 PHE HE1 H 1 6.97 . . 1 . . . . . . . . 1588 1
138 . 1 1 20 20 PHE HE2 H 1 6.97 . . 1 . . . . . . . . 1588 1
139 . 1 1 20 20 PHE HZ H 1 7.12 . . 1 . . . . . . . . 1588 1
140 . 1 1 21 21 PRO HA H 1 4.39 . . 1 . . . . . . . . 1588 1
141 . 1 1 21 21 PRO HB2 H 1 2.02 . . 2 . . . . . . . . 1588 1
142 . 1 1 21 21 PRO HB3 H 1 2.1 . . 2 . . . . . . . . 1588 1
143 . 1 1 21 21 PRO HG2 H 1 1.73 . . 1 . . . . . . . . 1588 1
144 . 1 1 21 21 PRO HG3 H 1 1.73 . . 1 . . . . . . . . 1588 1
145 . 1 1 21 21 PRO HD2 H 1 3.6 . . 2 . . . . . . . . 1588 1
146 . 1 1 21 21 PRO HD3 H 1 3.48 . . 2 . . . . . . . . 1588 1
147 . 1 1 22 22 ASP H H 1 8.32 . . 1 . . . . . . . . 1588 1
148 . 1 1 22 22 ASP HA H 1 4.61 . . 1 . . . . . . . . 1588 1
149 . 1 1 22 22 ASP HB2 H 1 2.54 . . 2 . . . . . . . . 1588 1
150 . 1 1 22 22 ASP HB3 H 1 2.76 . . 2 . . . . . . . . 1588 1
151 . 1 1 23 23 THR H H 1 7.49 . . 1 . . . . . . . . 1588 1
152 . 1 1 23 23 THR HA H 1 4.33 . . 1 . . . . . . . . 1588 1
153 . 1 1 23 23 THR HB H 1 4.03 . . 1 . . . . . . . . 1588 1
154 . 1 1 23 23 THR HG21 H 1 1.03 . . 1 . . . . . . . . 1588 1
155 . 1 1 23 23 THR HG22 H 1 1.03 . . 1 . . . . . . . . 1588 1
156 . 1 1 23 23 THR HG23 H 1 1.03 . . 1 . . . . . . . . 1588 1
157 . 1 1 24 24 THR H H 1 7.72 . . 1 . . . . . . . . 1588 1
158 . 1 1 24 24 THR HA H 1 4.27 . . 1 . . . . . . . . 1588 1
159 . 1 1 24 24 THR HB H 1 4.03 . . 1 . . . . . . . . 1588 1
160 . 1 1 24 24 THR HG21 H 1 1.03 . . 1 . . . . . . . . 1588 1
161 . 1 1 24 24 THR HG22 H 1 1.03 . . 1 . . . . . . . . 1588 1
162 . 1 1 24 24 THR HG23 H 1 1.03 . . 1 . . . . . . . . 1588 1
163 . 1 1 25 25 SER H H 1 8.06 . . 1 . . . . . . . . 1588 1
164 . 1 1 25 25 SER HA H 1 4.09 . . 1 . . . . . . . . 1588 1
165 . 1 1 25 25 SER HB2 H 1 3.06 . . 2 . . . . . . . . 1588 1
166 . 1 1 25 25 SER HB3 H 1 3.16 . . 2 . . . . . . . . 1588 1
167 . 1 1 26 26 PRO HA H 1 4.14 . . 1 . . . . . . . . 1588 1
168 . 1 1 26 26 PRO HB2 H 1 1.6 . . 1 . . . . . . . . 1588 1
169 . 1 1 26 26 PRO HB3 H 1 1.6 . . 1 . . . . . . . . 1588 1
170 . 1 1 26 26 PRO HG2 H 1 1.89 . . 2 . . . . . . . . 1588 1
171 . 1 1 26 26 PRO HG3 H 1 1.73 . . 2 . . . . . . . . 1588 1
172 . 1 1 26 26 PRO HD2 H 1 3.84 . . 2 . . . . . . . . 1588 1
173 . 1 1 26 26 PRO HD3 H 1 3.65 . . 2 . . . . . . . . 1588 1
174 . 1 1 27 27 LYS H H 1 7.44 . . 1 . . . . . . . . 1588 1
175 . 1 1 27 27 LYS HA H 1 4.23 . . 1 . . . . . . . . 1588 1
176 . 1 1 27 27 LYS HB2 H 1 1.7 . . 1 . . . . . . . . 1588 1
177 . 1 1 27 27 LYS HB3 H 1 1.7 . . 1 . . . . . . . . 1588 1
178 . 1 1 27 27 LYS HD2 H 1 1.5 . . 1 . . . . . . . . 1588 1
179 . 1 1 27 27 LYS HD3 H 1 1.5 . . 1 . . . . . . . . 1588 1
180 . 1 1 27 27 LYS HE2 H 1 2.73 . . 2 . . . . . . . . 1588 1
181 . 1 1 27 27 LYS HE3 H 1 2.8 . . 2 . . . . . . . . 1588 1
182 . 1 1 27 27 LYS HZ1 H 1 7.71 . . 1 . . . . . . . . 1588 1
183 . 1 1 27 27 LYS HZ2 H 1 7.71 . . 1 . . . . . . . . 1588 1
184 . 1 1 27 27 LYS HZ3 H 1 7.71 . . 1 . . . . . . . . 1588 1
stop_
save_