###################################
# 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 1710
_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 . 1710 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 2 2 TRP H H 1 7.57 . . 1 . . . . . . . . 1710 1
2 . 1 1 2 2 TRP HA H 1 4.61 . . 1 . . . . . . . . 1710 1
3 . 1 1 2 2 TRP HB2 H 1 3.42 . . 1 . . . . . . . . 1710 1
4 . 1 1 2 2 TRP HB3 H 1 3.42 . . 1 . . . . . . . . 1710 1
5 . 1 1 2 2 TRP HD1 H 1 7.35 . . 1 . . . . . . . . 1710 1
6 . 1 1 2 2 TRP HE1 H 1 9.73 . . 1 . . . . . . . . 1710 1
7 . 1 1 2 2 TRP HE3 H 1 7.56 . . 1 . . . . . . . . 1710 1
8 . 1 1 2 2 TRP HZ2 H 1 7.54 . . 1 . . . . . . . . 1710 1
9 . 1 1 2 2 TRP HZ3 H 1 7.16 . . 1 . . . . . . . . 1710 1
10 . 1 1 2 2 TRP HH2 H 1 7.29 . . 1 . . . . . . . . 1710 1
11 . 1 1 3 3 LYS H H 1 7.84 . . 1 . . . . . . . . 1710 1
12 . 1 1 3 3 LYS HA H 1 3.88 . . 1 . . . . . . . . 1710 1
13 . 1 1 3 3 LYS HB2 H 1 1.67 . . 1 . . . . . . . . 1710 1
14 . 1 1 3 3 LYS HB3 H 1 1.67 . . 1 . . . . . . . . 1710 1
15 . 1 1 4 4 LEU H H 1 7.1 . . 1 . . . . . . . . 1710 1
16 . 1 1 4 4 LEU HA H 1 4.17 . . 1 . . . . . . . . 1710 1
17 . 1 1 4 4 LEU HB2 H 1 1.61 . . 1 . . . . . . . . 1710 1
18 . 1 1 4 4 LEU HB3 H 1 1.61 . . 1 . . . . . . . . 1710 1
19 . 1 1 4 4 LEU HG H 1 1.44 . . 1 . . . . . . . . 1710 1
20 . 1 1 4 4 LEU HD11 H 1 .94 . . 2 . . . . . . . . 1710 1
21 . 1 1 4 4 LEU HD12 H 1 .94 . . 2 . . . . . . . . 1710 1
22 . 1 1 4 4 LEU HD13 H 1 .94 . . 2 . . . . . . . . 1710 1
23 . 1 1 4 4 LEU HD21 H 1 .85 . . 2 . . . . . . . . 1710 1
24 . 1 1 4 4 LEU HD22 H 1 .85 . . 2 . . . . . . . . 1710 1
25 . 1 1 4 4 LEU HD23 H 1 .85 . . 2 . . . . . . . . 1710 1
26 . 1 1 5 5 PHE H H 1 7.68 . . 1 . . . . . . . . 1710 1
27 . 1 1 5 5 PHE HA H 1 4.44 . . 1 . . . . . . . . 1710 1
28 . 1 1 5 5 PHE HB2 H 1 3.2 . . 2 . . . . . . . . 1710 1
29 . 1 1 5 5 PHE HB3 H 1 3.35 . . 2 . . . . . . . . 1710 1
30 . 1 1 6 6 LYS H H 1 8.15 . . 1 . . . . . . . . 1710 1
31 . 1 1 6 6 LYS HA H 1 3.96 . . 1 . . . . . . . . 1710 1
32 . 1 1 6 6 LYS HB2 H 1 1.61 . . 1 . . . . . . . . 1710 1
33 . 1 1 6 6 LYS HB3 H 1 1.61 . . 1 . . . . . . . . 1710 1
34 . 1 1 7 7 LYS H H 1 8.1 . . 1 . . . . . . . . 1710 1
35 . 1 1 7 7 LYS HA H 1 3.85 . . 1 . . . . . . . . 1710 1
36 . 1 1 7 7 LYS HB2 H 1 1.63 . . 1 . . . . . . . . 1710 1
37 . 1 1 7 7 LYS HB3 H 1 1.63 . . 1 . . . . . . . . 1710 1
38 . 1 1 8 8 ILE H H 1 8.35 . . 1 . . . . . . . . 1710 1
39 . 1 1 8 8 ILE HA H 1 3.96 . . 1 . . . . . . . . 1710 1
40 . 1 1 8 8 ILE HB H 1 1.96 . . 1 . . . . . . . . 1710 1
41 . 1 1 8 8 ILE HG12 H 1 1.13 . . 2 . . . . . . . . 1710 1
42 . 1 1 8 8 ILE HG13 H 1 1.29 . . 2 . . . . . . . . 1710 1
43 . 1 1 8 8 ILE HG21 H 1 1.01 . . 1 . . . . . . . . 1710 1
44 . 1 1 8 8 ILE HG22 H 1 1.01 . . 1 . . . . . . . . 1710 1
45 . 1 1 8 8 ILE HG23 H 1 1.01 . . 1 . . . . . . . . 1710 1
46 . 1 1 8 8 ILE HD11 H 1 .91 . . 1 . . . . . . . . 1710 1
47 . 1 1 8 8 ILE HD12 H 1 .91 . . 1 . . . . . . . . 1710 1
48 . 1 1 8 8 ILE HD13 H 1 .91 . . 1 . . . . . . . . 1710 1
49 . 1 1 9 9 GLU H H 1 8.16 . . 1 . . . . . . . . 1710 1
50 . 1 1 9 9 GLU HA H 1 4.24 . . 1 . . . . . . . . 1710 1
51 . 1 1 9 9 GLU HB2 H 1 2.49 . . 1 . . . . . . . . 1710 1
52 . 1 1 9 9 GLU HB3 H 1 2.49 . . 1 . . . . . . . . 1710 1
53 . 1 1 9 9 GLU HG2 H 1 2.71 . . 1 . . . . . . . . 1710 1
54 . 1 1 9 9 GLU HG3 H 1 2.71 . . 1 . . . . . . . . 1710 1
55 . 1 1 10 10 LYS H H 1 8.71 . . 1 . . . . . . . . 1710 1
56 . 1 1 10 10 LYS HA H 1 3.92 . . 1 . . . . . . . . 1710 1
57 . 1 1 10 10 LYS HB2 H 1 2.3 . . 1 . . . . . . . . 1710 1
58 . 1 1 10 10 LYS HB3 H 1 2.3 . . 1 . . . . . . . . 1710 1
59 . 1 1 10 10 LYS HG2 H 1 .9 . . 2 . . . . . . . . 1710 1
60 . 1 1 10 10 LYS HG3 H 1 1.02 . . 2 . . . . . . . . 1710 1
61 . 1 1 10 10 LYS HD2 H 1 1.12 . . 1 . . . . . . . . 1710 1
62 . 1 1 10 10 LYS HD3 H 1 1.12 . . 1 . . . . . . . . 1710 1
63 . 1 1 11 11 VAL H H 1 8.34 . . 1 . . . . . . . . 1710 1
64 . 1 1 11 11 VAL HA H 1 3.84 . . 1 . . . . . . . . 1710 1
65 . 1 1 11 11 VAL HB H 1 2.31 . . 1 . . . . . . . . 1710 1
66 . 1 1 11 11 VAL HG11 H 1 1.01 . . 2 . . . . . . . . 1710 1
67 . 1 1 11 11 VAL HG12 H 1 1.01 . . 2 . . . . . . . . 1710 1
68 . 1 1 11 11 VAL HG13 H 1 1.01 . . 2 . . . . . . . . 1710 1
69 . 1 1 11 11 VAL HG21 H 1 1.11 . . 2 . . . . . . . . 1710 1
70 . 1 1 11 11 VAL HG22 H 1 1.11 . . 2 . . . . . . . . 1710 1
71 . 1 1 11 11 VAL HG23 H 1 1.11 . . 2 . . . . . . . . 1710 1
72 . 1 1 12 12 GLY H H 1 7.77 . . 1 . . . . . . . . 1710 1
73 . 1 1 12 12 GLY HA2 H 1 4.15 . . 1 . . . . . . . . 1710 1
74 . 1 1 12 12 GLY HA3 H 1 4.15 . . 1 . . . . . . . . 1710 1
75 . 1 1 13 13 GLN H H 1 8.26 . . 1 . . . . . . . . 1710 1
76 . 1 1 13 13 GLN HA H 1 4.02 . . 1 . . . . . . . . 1710 1
77 . 1 1 13 13 GLN HB2 H 1 2.19 . . 1 . . . . . . . . 1710 1
78 . 1 1 13 13 GLN HB3 H 1 2.19 . . 1 . . . . . . . . 1710 1
79 . 1 1 13 13 GLN HG2 H 1 2.48 . . 1 . . . . . . . . 1710 1
80 . 1 1 13 13 GLN HG3 H 1 2.48 . . 1 . . . . . . . . 1710 1
81 . 1 1 14 14 GLY H H 1 8.16 . . 1 . . . . . . . . 1710 1
82 . 1 1 14 14 GLY HA2 H 1 3.96 . . 2 . . . . . . . . 1710 1
83 . 1 1 14 14 GLY HA3 H 1 4.06 . . 2 . . . . . . . . 1710 1
84 . 1 1 15 15 ILE H H 1 8.13 . . 1 . . . . . . . . 1710 1
85 . 1 1 15 15 ILE HA H 1 3.74 . . 1 . . . . . . . . 1710 1
86 . 1 1 15 15 ILE HB H 1 2.01 . . 1 . . . . . . . . 1710 1
87 . 1 1 15 15 ILE HG12 H 1 1.13 . . 2 . . . . . . . . 1710 1
88 . 1 1 15 15 ILE HG13 H 1 1.22 . . 2 . . . . . . . . 1710 1
89 . 1 1 15 15 ILE HG21 H 1 1 . . 1 . . . . . . . . 1710 1
90 . 1 1 15 15 ILE HG22 H 1 1 . . 1 . . . . . . . . 1710 1
91 . 1 1 15 15 ILE HG23 H 1 1 . . 1 . . . . . . . . 1710 1
92 . 1 1 15 15 ILE HD11 H 1 .88 . . 1 . . . . . . . . 1710 1
93 . 1 1 15 15 ILE HD12 H 1 .88 . . 1 . . . . . . . . 1710 1
94 . 1 1 15 15 ILE HD13 H 1 .88 . . 1 . . . . . . . . 1710 1
95 . 1 1 16 16 GLY H H 1 7.75 . . 1 . . . . . . . . 1710 1
96 . 1 1 16 16 GLY HA2 H 1 3.93 . . 2 . . . . . . . . 1710 1
97 . 1 1 16 16 GLY HA3 H 1 3.83 . . 2 . . . . . . . . 1710 1
98 . 1 1 17 17 ALA H H 1 7.77 . . 1 . . . . . . . . 1710 1
99 . 1 1 17 17 ALA HA H 1 4.23 . . 1 . . . . . . . . 1710 1
100 . 1 1 17 17 ALA HB1 H 1 1.62 . . 1 . . . . . . . . 1710 1
101 . 1 1 17 17 ALA HB2 H 1 1.62 . . 1 . . . . . . . . 1710 1
102 . 1 1 17 17 ALA HB3 H 1 1.62 . . 1 . . . . . . . . 1710 1
103 . 1 1 18 18 VAL H H 1 7.78 . . 1 . . . . . . . . 1710 1
104 . 1 1 18 18 VAL HA H 1 3.69 . . 1 . . . . . . . . 1710 1
105 . 1 1 18 18 VAL HB H 1 2.35 . . 1 . . . . . . . . 1710 1
106 . 1 1 18 18 VAL HG11 H 1 1.02 . . 2 . . . . . . . . 1710 1
107 . 1 1 18 18 VAL HG12 H 1 1.02 . . 2 . . . . . . . . 1710 1
108 . 1 1 18 18 VAL HG13 H 1 1.02 . . 2 . . . . . . . . 1710 1
109 . 1 1 18 18 VAL HG21 H 1 1.13 . . 2 . . . . . . . . 1710 1
110 . 1 1 18 18 VAL HG22 H 1 1.13 . . 2 . . . . . . . . 1710 1
111 . 1 1 18 18 VAL HG23 H 1 1.13 . . 2 . . . . . . . . 1710 1
112 . 1 1 19 19 LEU H H 1 8.52 . . 1 . . . . . . . . 1710 1
113 . 1 1 19 19 LEU HA H 1 4.17 . . 1 . . . . . . . . 1710 1
114 . 1 1 19 19 LEU HB2 H 1 1.94 . . 1 . . . . . . . . 1710 1
115 . 1 1 19 19 LEU HB3 H 1 1.94 . . 1 . . . . . . . . 1710 1
116 . 1 1 19 19 LEU HG H 1 1.13 . . 1 . . . . . . . . 1710 1
117 . 1 1 19 19 LEU HD11 H 1 .92 . . 2 . . . . . . . . 1710 1
118 . 1 1 19 19 LEU HD12 H 1 .92 . . 2 . . . . . . . . 1710 1
119 . 1 1 19 19 LEU HD13 H 1 .92 . . 2 . . . . . . . . 1710 1
120 . 1 1 19 19 LEU HD21 H 1 1.02 . . 2 . . . . . . . . 1710 1
121 . 1 1 19 19 LEU HD22 H 1 1.02 . . 2 . . . . . . . . 1710 1
122 . 1 1 19 19 LEU HD23 H 1 1.02 . . 2 . . . . . . . . 1710 1
123 . 1 1 20 20 LYS H H 1 8.2 . . 1 . . . . . . . . 1710 1
124 . 1 1 20 20 LYS HA H 1 4.01 . . 1 . . . . . . . . 1710 1
125 . 1 1 20 20 LYS HB2 H 1 2.11 . . 1 . . . . . . . . 1710 1
126 . 1 1 20 20 LYS HB3 H 1 2.11 . . 1 . . . . . . . . 1710 1
127 . 1 1 20 20 LYS HG2 H 1 .92 . . 2 . . . . . . . . 1710 1
128 . 1 1 20 20 LYS HG3 H 1 1.02 . . 2 . . . . . . . . 1710 1
129 . 1 1 20 20 LYS HD2 H 1 1.17 . . 1 . . . . . . . . 1710 1
130 . 1 1 20 20 LYS HD3 H 1 1.17 . . 1 . . . . . . . . 1710 1
131 . 1 1 21 21 VAL H H 1 8.12 . . 1 . . . . . . . . 1710 1
132 . 1 1 21 21 VAL HA H 1 3.7 . . 1 . . . . . . . . 1710 1
133 . 1 1 21 21 VAL HB H 1 2.4 . . 1 . . . . . . . . 1710 1
134 . 1 1 21 21 VAL HG11 H 1 1.01 . . 2 . . . . . . . . 1710 1
135 . 1 1 21 21 VAL HG12 H 1 1.01 . . 2 . . . . . . . . 1710 1
136 . 1 1 21 21 VAL HG13 H 1 1.01 . . 2 . . . . . . . . 1710 1
137 . 1 1 21 21 VAL HG21 H 1 1.16 . . 2 . . . . . . . . 1710 1
138 . 1 1 21 21 VAL HG22 H 1 1.16 . . 2 . . . . . . . . 1710 1
139 . 1 1 21 21 VAL HG23 H 1 1.16 . . 2 . . . . . . . . 1710 1
140 . 1 1 22 22 LEU H H 1 8.83 . . 1 . . . . . . . . 1710 1
141 . 1 1 22 22 LEU HA H 1 4.18 . . 1 . . . . . . . . 1710 1
142 . 1 1 22 22 LEU HB2 H 1 1.95 . . 1 . . . . . . . . 1710 1
143 . 1 1 22 22 LEU HB3 H 1 1.95 . . 1 . . . . . . . . 1710 1
144 . 1 1 22 22 LEU HG H 1 1.17 . . 1 . . . . . . . . 1710 1
145 . 1 1 22 22 LEU HD11 H 1 .92 . . 2 . . . . . . . . 1710 1
146 . 1 1 22 22 LEU HD12 H 1 .92 . . 2 . . . . . . . . 1710 1
147 . 1 1 22 22 LEU HD13 H 1 .92 . . 2 . . . . . . . . 1710 1
148 . 1 1 22 22 LEU HD21 H 1 1.03 . . 2 . . . . . . . . 1710 1
149 . 1 1 22 22 LEU HD22 H 1 1.03 . . 2 . . . . . . . . 1710 1
150 . 1 1 22 22 LEU HD23 H 1 1.03 . . 2 . . . . . . . . 1710 1
151 . 1 1 23 23 THR H H 1 8.29 . . 1 . . . . . . . . 1710 1
152 . 1 1 23 23 THR HA H 1 4.2 . . 1 . . . . . . . . 1710 1
153 . 1 1 23 23 THR HB H 1 4.39 . . 1 . . . . . . . . 1710 1
154 . 1 1 23 23 THR HG21 H 1 1.42 . . 1 . . . . . . . . 1710 1
155 . 1 1 23 23 THR HG22 H 1 1.42 . . 1 . . . . . . . . 1710 1
156 . 1 1 23 23 THR HG23 H 1 1.42 . . 1 . . . . . . . . 1710 1
157 . 1 1 24 24 THR H H 1 7.9 . . 1 . . . . . . . . 1710 1
158 . 1 1 24 24 THR HA H 1 4.27 . . 1 . . . . . . . . 1710 1
159 . 1 1 24 24 THR HB H 1 4.41 . . 1 . . . . . . . . 1710 1
160 . 1 1 24 24 THR HG21 H 1 1.37 . . 1 . . . . . . . . 1710 1
161 . 1 1 24 24 THR HG22 H 1 1.37 . . 1 . . . . . . . . 1710 1
162 . 1 1 24 24 THR HG23 H 1 1.37 . . 1 . . . . . . . . 1710 1
163 . 1 1 25 25 GLY H H 1 8.33 . . 1 . . . . . . . . 1710 1
164 . 1 1 25 25 GLY HA2 H 1 4.02 . . 1 . . . . . . . . 1710 1
165 . 1 1 25 25 GLY HA3 H 1 4.02 . . 1 . . . . . . . . 1710 1
stop_
save_