###################################
# 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_set_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1
_Assigned_chem_shift_list.Entry_ID 5369
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_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 . 5369 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 GLU HA H 1 3.93 0.001 . 1 . . . . . . . . 5369 1
2 . 1 1 1 1 GLU HB2 H 1 2.09 0.001 . 1 . . . . . . . . 5369 1
3 . 1 1 1 1 GLU HB3 H 1 2.09 0.001 . 1 . . . . . . . . 5369 1
4 . 1 1 1 1 GLU HG2 H 1 2.35 0.000 . 2 . . . . . . . . 5369 1
5 . 1 1 2 2 VAL H H 1 8.87 0.002 . 1 . . . . . . . . 5369 1
6 . 1 1 2 2 VAL HA H 1 2.23 0.002 . 1 . . . . . . . . 5369 1
7 . 1 1 2 2 VAL HB H 1 1.72 0.001 . 1 . . . . . . . . 5369 1
8 . 1 1 2 2 VAL HG11 H 1 0.78 0.002 . 2 . . . . . . . . 5369 1
9 . 1 1 2 2 VAL HG12 H 1 0.78 0.002 . 2 . . . . . . . . 5369 1
10 . 1 1 2 2 VAL HG13 H 1 0.78 0.002 . 2 . . . . . . . . 5369 1
11 . 1 1 2 2 VAL HG21 H 1 0.89 0.002 . 2 . . . . . . . . 5369 1
12 . 1 1 2 2 VAL HG22 H 1 0.89 0.002 . 2 . . . . . . . . 5369 1
13 . 1 1 2 2 VAL HG23 H 1 0.89 0.002 . 2 . . . . . . . . 5369 1
14 . 1 1 3 3 ARG H H 1 8.30 0.001 . 1 . . . . . . . . 5369 1
15 . 1 1 3 3 ARG HA H 1 4.06 0.004 . 1 . . . . . . . . 5369 1
16 . 1 1 3 3 ARG HB2 H 1 1.86 0.000 . 2 . . . . . . . . 5369 1
17 . 1 1 3 3 ARG HB3 H 1 1.78 0.002 . 2 . . . . . . . . 5369 1
18 . 1 1 3 3 ARG HG2 H 1 1.58 0.003 . 1 . . . . . . . . 5369 1
19 . 1 1 3 3 ARG HG3 H 1 1.58 0.003 . 1 . . . . . . . . 5369 1
20 . 1 1 3 3 ARG HD2 H 1 3.16 0.001 . 1 . . . . . . . . 5369 1
21 . 1 1 3 3 ARG HD3 H 1 3.16 0.001 . 1 . . . . . . . . 5369 1
22 . 1 1 4 4 ALA H H 1 7.78 0.001 . 1 . . . . . . . . 5369 1
23 . 1 1 4 4 ALA HA H 1 4.51 0.000 . 1 . . . . . . . . 5369 1
24 . 1 1 4 4 ALA HB1 H 1 1.43 0.001 . 1 . . . . . . . . 5369 1
25 . 1 1 4 4 ALA HB2 H 1 1.43 0.001 . 1 . . . . . . . . 5369 1
26 . 1 1 4 4 ALA HB3 H 1 1.43 0.001 . 1 . . . . . . . . 5369 1
27 . 1 1 5 5 CYS H H 1 7.38 0.001 . 1 . . . . . . . . 5369 1
28 . 1 1 5 5 CYS HA H 1 4.04 0.002 . 1 . . . . . . . . 5369 1
29 . 1 1 5 5 CYS HB2 H 1 2.90 0.002 . 2 . . . . . . . . 5369 1
30 . 1 1 5 5 CYS HB3 H 1 2.82 0.003 . 2 . . . . . . . . 5369 1
31 . 1 1 6 6 SER H H 1 8.46 0.002 . 1 . . . . . . . . 5369 1
32 . 1 1 6 6 SER HA H 1 4.44 0.001 . 1 . . . . . . . . 5369 1
33 . 1 1 6 6 SER HB2 H 1 4.08 0.007 . 2 . . . . . . . . 5369 1
34 . 1 1 6 6 SER HB3 H 1 4.00 0.001 . 2 . . . . . . . . 5369 1
35 . 1 1 7 7 LEU H H 1 9.12 0.001 . 1 . . . . . . . . 5369 1
36 . 1 1 7 7 LEU HA H 1 4.74 0.001 . 1 . . . . . . . . 5369 1
37 . 1 1 7 7 LEU HB2 H 1 2.15 0.002 . 2 . . . . . . . . 5369 1
38 . 1 1 7 7 LEU HB3 H 1 1.20 0.004 . 2 . . . . . . . . 5369 1
39 . 1 1 7 7 LEU HG H 1 1.53 0.001 . 1 . . . . . . . . 5369 1
40 . 1 1 7 7 LEU HD11 H 1 0.76 0.003 . 2 . . . . . . . . 5369 1
41 . 1 1 7 7 LEU HD12 H 1 0.76 0.003 . 2 . . . . . . . . 5369 1
42 . 1 1 7 7 LEU HD13 H 1 0.76 0.003 . 2 . . . . . . . . 5369 1
43 . 1 1 7 7 LEU HD21 H 1 0.37 0.001 . 2 . . . . . . . . 5369 1
44 . 1 1 7 7 LEU HD22 H 1 0.37 0.001 . 2 . . . . . . . . 5369 1
45 . 1 1 7 7 LEU HD23 H 1 0.37 0.001 . 2 . . . . . . . . 5369 1
46 . 1 1 8 8 PRO HA H 1 4.11 0.001 . 1 . . . . . . . . 5369 1
47 . 1 1 8 8 PRO HB2 H 1 2.37 0.001 . 2 . . . . . . . . 5369 1
48 . 1 1 8 8 PRO HB3 H 1 2.01 0.000 . 2 . . . . . . . . 5369 1
49 . 1 1 8 8 PRO HG2 H 1 2.19 0.000 . 2 . . . . . . . . 5369 1
50 . 1 1 8 8 PRO HG3 H 1 2.07 0.000 . 2 . . . . . . . . 5369 1
51 . 1 1 8 8 PRO HD2 H 1 4.28 0.001 . 2 . . . . . . . . 5369 1
52 . 1 1 8 8 PRO HD3 H 1 3.95 0.003 . 2 . . . . . . . . 5369 1
53 . 1 1 9 9 HIS H H 1 6.77 0.001 . 1 . . . . . . . . 5369 1
54 . 1 1 9 9 HIS HA H 1 4.17 0.001 . 1 . . . . . . . . 5369 1
55 . 1 1 9 9 HIS HB2 H 1 3.47 0.003 . 2 . . . . . . . . 5369 1
56 . 1 1 9 9 HIS HB3 H 1 2.90 0.003 . 2 . . . . . . . . 5369 1
57 . 1 1 9 9 HIS HD2 H 1 7.05 0.001 . 1 . . . . . . . . 5369 1
58 . 1 1 9 9 HIS HE1 H 1 7.75 0.000 . 1 . . . . . . . . 5369 1
59 . 1 1 10 10 CYS HA H 1 4.39 0.002 . 1 . . . . . . . . 5369 1
60 . 1 1 10 10 CYS HB2 H 1 3.19 0.001 . 2 . . . . . . . . 5369 1
61 . 1 1 10 10 CYS HB3 H 1 3.08 0.000 . 2 . . . . . . . . 5369 1
62 . 1 1 11 11 ARG H H 1 8.08 0.001 . 1 . . . . . . . . 5369 1
63 . 1 1 11 11 ARG HA H 1 4.09 0.002 . 1 . . . . . . . . 5369 1
64 . 1 1 11 11 ARG HB2 H 1 1.94 0.001 . 2 . . . . . . . . 5369 1
65 . 1 1 11 11 ARG HB3 H 1 1.77 0.002 . 2 . . . . . . . . 5369 1
66 . 1 1 11 11 ARG HG2 H 1 1.60 0.001 . 1 . . . . . . . . 5369 1
67 . 1 1 11 11 ARG HG3 H 1 1.60 0.001 . 1 . . . . . . . . 5369 1
68 . 1 1 11 11 ARG HD2 H 1 3.31 0.002 . 2 . . . . . . . . 5369 1
69 . 1 1 11 11 ARG HD3 H 1 3.18 0.001 . 2 . . . . . . . . 5369 1
70 . 1 1 12 12 THR H H 1 8.02 0.001 . 1 . . . . . . . . 5369 1
71 . 1 1 12 12 THR HA H 1 4.02 0.002 . 1 . . . . . . . . 5369 1
72 . 1 1 12 12 THR HB H 1 4.18 0.002 . 1 . . . . . . . . 5369 1
73 . 1 1 12 12 THR HG21 H 1 1.26 0.001 . 1 . . . . . . . . 5369 1
74 . 1 1 12 12 THR HG22 H 1 1.26 0.001 . 1 . . . . . . . . 5369 1
75 . 1 1 12 12 THR HG23 H 1 1.26 0.001 . 1 . . . . . . . . 5369 1
76 . 1 1 13 13 MET H H 1 7.78 0.002 . 1 . . . . . . . . 5369 1
77 . 1 1 13 13 MET HA H 1 4.38 0.004 . 1 . . . . . . . . 5369 1
78 . 1 1 13 13 MET HB2 H 1 2.22 0.002 . 2 . . . . . . . . 5369 1
79 . 1 1 13 13 MET HB3 H 1 2.14 0.001 . 2 . . . . . . . . 5369 1
80 . 1 1 13 13 MET HG2 H 1 2.67 0.004 . 2 . . . . . . . . 5369 1
81 . 1 1 13 13 MET HG3 H 1 2.52 0.001 . 2 . . . . . . . . 5369 1
82 . 1 1 14 14 LYS H H 1 7.92 0.002 . 1 . . . . . . . . 5369 1
83 . 1 1 14 14 LYS HA H 1 3.68 0.001 . 1 . . . . . . . . 5369 1
84 . 1 1 14 14 LYS HB2 H 1 1.96 0.006 . 2 . . . . . . . . 5369 1
85 . 1 1 14 14 LYS HB3 H 1 1.92 0.001 . 2 . . . . . . . . 5369 1
86 . 1 1 14 14 LYS HG2 H 1 1.38 0.000 . 2 . . . . . . . . 5369 1
87 . 1 1 14 14 LYS HG3 H 1 1.32 0.001 . 2 . . . . . . . . 5369 1
88 . 1 1 14 14 LYS HD2 H 1 1.74 0.000 . 2 . . . . . . . . 5369 1
89 . 1 1 14 14 LYS HD3 H 1 1.60 0.000 . 2 . . . . . . . . 5369 1
90 . 1 1 14 14 LYS HE2 H 1 3.02 0.001 . 1 . . . . . . . . 5369 1
91 . 1 1 14 14 LYS HE3 H 1 3.02 0.001 . 1 . . . . . . . . 5369 1
92 . 1 1 15 15 ASN H H 1 8.76 0.001 . 1 . . . . . . . . 5369 1
93 . 1 1 15 15 ASN HA H 1 4.94 0.001 . 1 . . . . . . . . 5369 1
94 . 1 1 15 15 ASN HB2 H 1 3.04 0.002 . 2 . . . . . . . . 5369 1
95 . 1 1 15 15 ASN HB3 H 1 2.55 0.001 . 2 . . . . . . . . 5369 1
96 . 1 1 15 15 ASN HD21 H 1 7.83 0.001 . 2 . . . . . . . . 5369 1
97 . 1 1 15 15 ASN HD22 H 1 7.06 0.001 . 2 . . . . . . . . 5369 1
98 . 1 1 16 16 VAL H H 1 8.89 0.000 . 1 . . . . . . . . 5369 1
99 . 1 1 16 16 VAL HA H 1 3.58 0.005 . 1 . . . . . . . . 5369 1
100 . 1 1 16 16 VAL HB H 1 2.10 0.004 . 1 . . . . . . . . 5369 1
101 . 1 1 16 16 VAL HG11 H 1 1.06 0.002 . 2 . . . . . . . . 5369 1
102 . 1 1 16 16 VAL HG12 H 1 1.06 0.002 . 2 . . . . . . . . 5369 1
103 . 1 1 16 16 VAL HG13 H 1 1.06 0.002 . 2 . . . . . . . . 5369 1
104 . 1 1 16 16 VAL HG21 H 1 1.14 0.003 . 2 . . . . . . . . 5369 1
105 . 1 1 16 16 VAL HG22 H 1 1.14 0.003 . 2 . . . . . . . . 5369 1
106 . 1 1 16 16 VAL HG23 H 1 1.14 0.003 . 2 . . . . . . . . 5369 1
107 . 1 1 17 17 LEU H H 1 8.10 0.001 . 1 . . . . . . . . 5369 1
108 . 1 1 17 17 LEU HA H 1 4.12 0.003 . 1 . . . . . . . . 5369 1
109 . 1 1 17 17 LEU HB2 H 1 1.85 0.000 . 2 . . . . . . . . 5369 1
110 . 1 1 17 17 LEU HB3 H 1 1.60 0.001 . 2 . . . . . . . . 5369 1
111 . 1 1 17 17 LEU HG H 1 1.71 0.001 . 1 . . . . . . . . 5369 1
112 . 1 1 17 17 LEU HD11 H 1 0.97 0.001 . 2 . . . . . . . . 5369 1
113 . 1 1 17 17 LEU HD12 H 1 0.97 0.001 . 2 . . . . . . . . 5369 1
114 . 1 1 17 17 LEU HD13 H 1 0.97 0.001 . 2 . . . . . . . . 5369 1
115 . 1 1 17 17 LEU HD21 H 1 0.92 0.001 . 2 . . . . . . . . 5369 1
116 . 1 1 17 17 LEU HD22 H 1 0.92 0.001 . 2 . . . . . . . . 5369 1
117 . 1 1 17 17 LEU HD23 H 1 0.92 0.001 . 2 . . . . . . . . 5369 1
118 . 1 1 18 18 ASN H H 1 8.25 0.001 . 1 . . . . . . . . 5369 1
119 . 1 1 18 18 ASN HA H 1 4.44 0.003 . 1 . . . . . . . . 5369 1
120 . 1 1 18 18 ASN HB2 H 1 3.00 0.003 . 2 . . . . . . . . 5369 1
121 . 1 1 18 18 ASN HB3 H 1 2.75 0.002 . 2 . . . . . . . . 5369 1
122 . 1 1 18 18 ASN HD21 H 1 7.89 0.002 . 2 . . . . . . . . 5369 1
123 . 1 1 18 18 ASN HD22 H 1 7.32 0.001 . 2 . . . . . . . . 5369 1
124 . 1 1 19 19 HIS H H 1 7.98 0.001 . 1 . . . . . . . . 5369 1
125 . 1 1 19 19 HIS HA H 1 3.87 0.001 . 1 . . . . . . . . 5369 1
126 . 1 1 19 19 HIS HB2 H 1 3.13 0.003 . 2 . . . . . . . . 5369 1
127 . 1 1 19 19 HIS HB3 H 1 3.09 0.001 . 2 . . . . . . . . 5369 1
128 . 1 1 19 19 HIS HD2 H 1 6.75 0.001 . 1 . . . . . . . . 5369 1
129 . 1 1 19 19 HIS HE1 H 1 7.75 0.001 . 1 . . . . . . . . 5369 1
130 . 1 1 20 20 MET H H 1 8.03 0.001 . 1 . . . . . . . . 5369 1
131 . 1 1 20 20 MET HA H 1 3.95 0.001 . 1 . . . . . . . . 5369 1
132 . 1 1 20 20 MET HB2 H 1 2.17 0.003 . 1 . . . . . . . . 5369 1
133 . 1 1 20 20 MET HB3 H 1 2.17 0.003 . 1 . . . . . . . . 5369 1
134 . 1 1 20 20 MET HG2 H 1 2.81 0.001 . 2 . . . . . . . . 5369 1
135 . 1 1 20 20 MET HG3 H 1 2.77 0.001 . 2 . . . . . . . . 5369 1
136 . 1 1 21 21 THR H H 1 7.09 0.001 . 1 . . . . . . . . 5369 1
137 . 1 1 21 21 THR HA H 1 4.11 0.001 . 1 . . . . . . . . 5369 1
138 . 1 1 21 21 THR HB H 1 4.29 0.001 . 1 . . . . . . . . 5369 1
139 . 1 1 21 21 THR HG21 H 1 1.38 0.002 . 1 . . . . . . . . 5369 1
140 . 1 1 21 21 THR HG22 H 1 1.38 0.002 . 1 . . . . . . . . 5369 1
141 . 1 1 21 21 THR HG23 H 1 1.38 0.002 . 1 . . . . . . . . 5369 1
142 . 1 1 22 22 HIS H H 1 7.01 0.001 . 1 . . . . . . . . 5369 1
143 . 1 1 22 22 HIS HA H 1 5.03 0.010 . 1 . . . . . . . . 5369 1
144 . 1 1 22 22 HIS HB2 H 1 3.52 0.004 . 2 . . . . . . . . 5369 1
145 . 1 1 22 22 HIS HB3 H 1 2.83 0.004 . 2 . . . . . . . . 5369 1
146 . 1 1 22 22 HIS HD2 H 1 6.54 0.001 . 1 . . . . . . . . 5369 1
147 . 1 1 22 22 HIS HE1 H 1 7.86 0.001 . 1 . . . . . . . . 5369 1
148 . 1 1 23 23 CYS H H 1 7.09 0.002 . 1 . . . . . . . . 5369 1
149 . 1 1 23 23 CYS HA H 1 3.85 0.004 . 1 . . . . . . . . 5369 1
150 . 1 1 23 23 CYS HB2 H 1 2.16 0.004 . 2 . . . . . . . . 5369 1
151 . 1 1 23 23 CYS HB3 H 1 2.38 0.005 . 2 . . . . . . . . 5369 1
152 . 1 1 24 24 GLN HA H 1 4.56 0.001 . 1 . . . . . . . . 5369 1
153 . 1 1 24 24 GLN HB2 H 1 2.31 0.000 . 2 . . . . . . . . 5369 1
154 . 1 1 24 24 GLN HB3 H 1 1.92 0.001 . 2 . . . . . . . . 5369 1
155 . 1 1 24 24 GLN HG2 H 1 2.44 0.002 . 2 . . . . . . . . 5369 1
156 . 1 1 24 24 GLN HG3 H 1 2.39 0.002 . 2 . . . . . . . . 5369 1
157 . 1 1 24 24 GLN HE21 H 1 7.67 0.000 . 2 . . . . . . . . 5369 1
158 . 1 1 24 24 GLN HE22 H 1 7.00 0.000 . 2 . . . . . . . . 5369 1
159 . 1 1 25 25 ALA H H 1 8.79 0.000 . 1 . . . . . . . . 5369 1
160 . 1 1 25 25 ALA HA H 1 4.27 0.001 . 1 . . . . . . . . 5369 1
161 . 1 1 25 25 ALA HB1 H 1 1.45 0.002 . 1 . . . . . . . . 5369 1
162 . 1 1 25 25 ALA HB2 H 1 1.45 0.002 . 1 . . . . . . . . 5369 1
163 . 1 1 25 25 ALA HB3 H 1 1.45 0.002 . 1 . . . . . . . . 5369 1
164 . 1 1 26 26 GLY H H 1 8.73 0.001 . 1 . . . . . . . . 5369 1
165 . 1 1 26 26 GLY HA2 H 1 4.09 0.001 . 2 . . . . . . . . 5369 1
166 . 1 1 26 26 GLY HA3 H 1 3.81 0.001 . 2 . . . . . . . . 5369 1
167 . 1 1 27 27 LYS H H 1 8.25 0.003 . 1 . . . . . . . . 5369 1
168 . 1 1 27 27 LYS HA H 1 4.44 0.002 . 1 . . . . . . . . 5369 1
stop_
save_