###################################
# 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 1393
_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 . 1393 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 22 22 PHE HA H 1 3.97 . . 1 . . . . . . . . 1393 1
2 . 1 1 22 22 PHE HB2 H 1 3.52 . . 2 . . . . . . . . 1393 1
3 . 1 1 22 22 PHE HB3 H 1 3.03 . . 2 . . . . . . . . 1393 1
4 . 1 1 22 22 PHE HD1 H 1 7.13 . . 1 . . . . . . . . 1393 1
5 . 1 1 22 22 PHE HD2 H 1 7.13 . . 1 . . . . . . . . 1393 1
6 . 1 1 22 22 PHE HE1 H 1 7.2 . . 1 . . . . . . . . 1393 1
7 . 1 1 22 22 PHE HE2 H 1 7.2 . . 1 . . . . . . . . 1393 1
8 . 1 1 22 22 PHE HZ H 1 7.17 . . 1 . . . . . . . . 1393 1
9 . 1 1 23 23 ARG H H 1 8.7 . . 1 . . . . . . . . 1393 1
10 . 1 1 23 23 ARG HA H 1 4.1 . . 1 . . . . . . . . 1393 1
11 . 1 1 23 23 ARG HB2 H 1 1.95 . . 1 . . . . . . . . 1393 1
12 . 1 1 23 23 ARG HB3 H 1 1.95 . . 1 . . . . . . . . 1393 1
13 . 1 1 23 23 ARG HG2 H 1 1.83 . . 1 . . . . . . . . 1393 1
14 . 1 1 23 23 ARG HG3 H 1 1.83 . . 1 . . . . . . . . 1393 1
15 . 1 1 23 23 ARG HD2 H 1 3.42 . . 1 . . . . . . . . 1393 1
16 . 1 1 23 23 ARG HD3 H 1 3.42 . . 1 . . . . . . . . 1393 1
17 . 1 1 24 24 MET H H 1 7.5 . . 1 . . . . . . . . 1393 1
18 . 1 1 24 24 MET HA H 1 4.17 . . 1 . . . . . . . . 1393 1
19 . 1 1 24 24 MET HB2 H 1 2.26 . . 2 . . . . . . . . 1393 1
20 . 1 1 24 24 MET HB3 H 1 2.17 . . 2 . . . . . . . . 1393 1
21 . 1 1 24 24 MET HG2 H 1 2.69 . . 1 . . . . . . . . 1393 1
22 . 1 1 24 24 MET HG3 H 1 2.69 . . 1 . . . . . . . . 1393 1
23 . 1 1 25 25 TYR H H 1 8.07 . . 1 . . . . . . . . 1393 1
24 . 1 1 25 25 TYR HA H 1 4.1 . . 1 . . . . . . . . 1393 1
25 . 1 1 25 25 TYR HB2 H 1 3.02 . . 2 . . . . . . . . 1393 1
26 . 1 1 25 25 TYR HB3 H 1 3.08 . . 2 . . . . . . . . 1393 1
27 . 1 1 25 25 TYR HD1 H 1 7.57 . . 1 . . . . . . . . 1393 1
28 . 1 1 25 25 TYR HD2 H 1 7.57 . . 1 . . . . . . . . 1393 1
29 . 1 1 25 25 TYR HE1 H 1 6.78 . . 1 . . . . . . . . 1393 1
30 . 1 1 25 25 TYR HE2 H 1 6.78 . . 1 . . . . . . . . 1393 1
31 . 1 1 26 26 ALA H H 1 8.77 . . 1 . . . . . . . . 1393 1
32 . 1 1 26 26 ALA HA H 1 3 . . 1 . . . . . . . . 1393 1
33 . 1 1 26 26 ALA HB1 H 1 1.32 . . 1 . . . . . . . . 1393 1
34 . 1 1 26 26 ALA HB2 H 1 1.32 . . 1 . . . . . . . . 1393 1
35 . 1 1 26 26 ALA HB3 H 1 1.32 . . 1 . . . . . . . . 1393 1
36 . 1 1 27 27 GLU H H 1 7.78 . . 1 . . . . . . . . 1393 1
37 . 1 1 27 27 GLU HA H 1 3.74 . . 1 . . . . . . . . 1393 1
38 . 1 1 27 27 GLU HB2 H 1 2.17 . . 2 . . . . . . . . 1393 1
39 . 1 1 27 27 GLU HB3 H 1 2.26 . . 2 . . . . . . . . 1393 1
40 . 1 1 27 27 GLU HG2 H 1 2.41 . . 2 . . . . . . . . 1393 1
41 . 1 1 27 27 GLU HG3 H 1 2.56 . . 2 . . . . . . . . 1393 1
42 . 1 1 28 28 ASP H H 1 7.62 . . 1 . . . . . . . . 1393 1
43 . 1 1 28 28 ASP HA H 1 4.22 . . 1 . . . . . . . . 1393 1
44 . 1 1 28 28 ASP HB2 H 1 2.54 . . 2 . . . . . . . . 1393 1
45 . 1 1 28 28 ASP HB3 H 1 2.6 . . 2 . . . . . . . . 1393 1
46 . 1 1 29 29 GLU H H 1 7.79 . . 1 . . . . . . . . 1393 1
47 . 1 1 29 29 GLU HA H 1 3.69 . . 1 . . . . . . . . 1393 1
48 . 1 1 29 29 GLU HB2 H 1 .48 . . 2 . . . . . . . . 1393 1
49 . 1 1 29 29 GLU HB3 H 1 .99 . . 2 . . . . . . . . 1393 1
50 . 1 1 29 29 GLU HG2 H 1 1.43 . . 1 . . . . . . . . 1393 1
51 . 1 1 29 29 GLU HG3 H 1 1.43 . . 1 . . . . . . . . 1393 1
52 . 1 1 30 30 ALA H H 1 7.87 . . 1 . . . . . . . . 1393 1
53 . 1 1 30 30 ALA HA H 1 3.47 . . 1 . . . . . . . . 1393 1
54 . 1 1 30 30 ALA HB1 H 1 .24 . . 1 . . . . . . . . 1393 1
55 . 1 1 30 30 ALA HB2 H 1 .24 . . 1 . . . . . . . . 1393 1
56 . 1 1 30 30 ALA HB3 H 1 .24 . . 1 . . . . . . . . 1393 1
57 . 1 1 31 31 ARG H H 1 7.64 . . 1 . . . . . . . . 1393 1
58 . 1 1 31 31 ARG HA H 1 4.19 . . 1 . . . . . . . . 1393 1
59 . 1 1 31 31 ARG HB2 H 1 1.93 . . 1 . . . . . . . . 1393 1
60 . 1 1 31 31 ARG HB3 H 1 1.93 . . 1 . . . . . . . . 1393 1
61 . 1 1 31 31 ARG HG2 H 1 1.76 . . 1 . . . . . . . . 1393 1
62 . 1 1 31 31 ARG HG3 H 1 1.76 . . 1 . . . . . . . . 1393 1
63 . 1 1 31 31 ARG HD2 H 1 3.28 . . 1 . . . . . . . . 1393 1
64 . 1 1 31 31 ARG HD3 H 1 3.28 . . 1 . . . . . . . . 1393 1
65 . 1 1 31 31 ARG HE H 1 7.14 . . 1 . . . . . . . . 1393 1
66 . 1 1 32 32 LYS H H 1 7.55 . . 1 . . . . . . . . 1393 1
67 . 1 1 32 32 LYS HA H 1 3.93 . . 1 . . . . . . . . 1393 1
68 . 1 1 32 32 LYS HB2 H 1 1.5 . . 2 . . . . . . . . 1393 1
69 . 1 1 32 32 LYS HB3 H 1 1.81 . . 2 . . . . . . . . 1393 1
70 . 1 1 32 32 LYS HG2 H 1 1.45 . . 1 . . . . . . . . 1393 1
71 . 1 1 32 32 LYS HG3 H 1 1.45 . . 1 . . . . . . . . 1393 1
72 . 1 1 32 32 LYS HD2 H 1 1.26 . . 1 . . . . . . . . 1393 1
73 . 1 1 32 32 LYS HD3 H 1 1.26 . . 1 . . . . . . . . 1393 1
74 . 1 1 33 33 ILE H H 1 8.07 . . 1 . . . . . . . . 1393 1
75 . 1 1 33 33 ILE HA H 1 3.97 . . 1 . . . . . . . . 1393 1
76 . 1 1 33 33 ILE HB H 1 1.74 . . 1 . . . . . . . . 1393 1
77 . 1 1 33 33 ILE HG12 H 1 1.17 . . 2 . . . . . . . . 1393 1
78 . 1 1 33 33 ILE HG13 H 1 1.45 . . 2 . . . . . . . . 1393 1
79 . 1 1 33 33 ILE HG21 H 1 .9 . . 1 . . . . . . . . 1393 1
80 . 1 1 33 33 ILE HG22 H 1 .9 . . 1 . . . . . . . . 1393 1
81 . 1 1 33 33 ILE HG23 H 1 .9 . . 1 . . . . . . . . 1393 1
82 . 1 1 33 33 ILE HD11 H 1 .71 . . 1 . . . . . . . . 1393 1
83 . 1 1 33 33 ILE HD12 H 1 .71 . . 1 . . . . . . . . 1393 1
84 . 1 1 33 33 ILE HD13 H 1 .71 . . 1 . . . . . . . . 1393 1
85 . 1 1 34 34 GLY H H 1 8.12 . . 1 . . . . . . . . 1393 1
86 . 1 1 34 34 GLY HA2 H 1 3.85 . . 2 . . . . . . . . 1393 1
87 . 1 1 34 34 GLY HA3 H 1 4.25 . . 2 . . . . . . . . 1393 1
88 . 1 1 35 35 VAL H H 1 7.46 . . 1 . . . . . . . . 1393 1
89 . 1 1 35 35 VAL HA H 1 4.93 . . 1 . . . . . . . . 1393 1
90 . 1 1 35 35 VAL HB H 1 2.44 . . 1 . . . . . . . . 1393 1
91 . 1 1 35 35 VAL HG11 H 1 .66 . . 2 . . . . . . . . 1393 1
92 . 1 1 35 35 VAL HG12 H 1 .66 . . 2 . . . . . . . . 1393 1
93 . 1 1 35 35 VAL HG13 H 1 .66 . . 2 . . . . . . . . 1393 1
94 . 1 1 35 35 VAL HG21 H 1 .68 . . 2 . . . . . . . . 1393 1
95 . 1 1 35 35 VAL HG22 H 1 .68 . . 2 . . . . . . . . 1393 1
96 . 1 1 35 35 VAL HG23 H 1 .68 . . 2 . . . . . . . . 1393 1
97 . 1 1 55 55 GLU H H 1 8.67 . . 1 . . . . . . . . 1393 1
98 . 1 1 55 55 GLU HA H 1 3.5 . . 1 . . . . . . . . 1393 1
99 . 1 1 55 55 GLU HB2 H 1 2.03 . . 2 . . . . . . . . 1393 1
100 . 1 1 55 55 GLU HB3 H 1 2.17 . . 2 . . . . . . . . 1393 1
101 . 1 1 55 55 GLU HG2 H 1 1.45 . . 1 . . . . . . . . 1393 1
102 . 1 1 55 55 GLU HG3 H 1 1.45 . . 1 . . . . . . . . 1393 1
103 . 1 1 56 56 GLU H H 1 9.73 . . 1 . . . . . . . . 1393 1
104 . 1 1 56 56 GLU HA H 1 4.04 . . 1 . . . . . . . . 1393 1
105 . 1 1 56 56 GLU HB2 H 1 2.08 . . 2 . . . . . . . . 1393 1
106 . 1 1 56 56 GLU HB3 H 1 2.17 . . 2 . . . . . . . . 1393 1
107 . 1 1 56 56 GLU HG2 H 1 2.45 . . 1 . . . . . . . . 1393 1
108 . 1 1 56 56 GLU HG3 H 1 2.45 . . 1 . . . . . . . . 1393 1
109 . 1 1 57 57 LYS H H 1 7.11 . . 1 . . . . . . . . 1393 1
110 . 1 1 57 57 LYS HA H 1 4.08 . . 1 . . . . . . . . 1393 1
111 . 1 1 57 57 LYS HB2 H 1 1.6 . . 2 . . . . . . . . 1393 1
112 . 1 1 57 57 LYS HB3 H 1 1.8 . . 2 . . . . . . . . 1393 1
113 . 1 1 58 58 VAL H H 1 8.08 . . 1 . . . . . . . . 1393 1
114 . 1 1 58 58 VAL HA H 1 3.2 . . 1 . . . . . . . . 1393 1
115 . 1 1 58 58 VAL HB H 1 1.84 . . 1 . . . . . . . . 1393 1
116 . 1 1 58 58 VAL HG11 H 1 5.98 . . 2 . . . . . . . . 1393 1
117 . 1 1 58 58 VAL HG12 H 1 5.98 . . 2 . . . . . . . . 1393 1
118 . 1 1 58 58 VAL HG13 H 1 5.98 . . 2 . . . . . . . . 1393 1
119 . 1 1 58 58 VAL HG21 H 1 6.06 . . 2 . . . . . . . . 1393 1
120 . 1 1 58 58 VAL HG22 H 1 6.06 . . 2 . . . . . . . . 1393 1
121 . 1 1 58 58 VAL HG23 H 1 6.06 . . 2 . . . . . . . . 1393 1
122 . 1 1 59 59 ASN H H 1 8.35 . . 1 . . . . . . . . 1393 1
123 . 1 1 59 59 ASN HA H 1 4.25 . . 1 . . . . . . . . 1393 1
124 . 1 1 59 59 ASN HB2 H 1 2.82 . . 2 . . . . . . . . 1393 1
125 . 1 1 59 59 ASN HB3 H 1 2.87 . . 2 . . . . . . . . 1393 1
126 . 1 1 59 59 ASN HD21 H 1 6.76 . . 2 . . . . . . . . 1393 1
127 . 1 1 59 59 ASN HD22 H 1 7.55 . . 2 . . . . . . . . 1393 1
128 . 1 1 60 60 SER H H 1 7.72 . . 1 . . . . . . . . 1393 1
129 . 1 1 60 60 SER HA H 1 4.33 . . 1 . . . . . . . . 1393 1
130 . 1 1 60 60 SER HB2 H 1 3.93 . . 2 . . . . . . . . 1393 1
131 . 1 1 60 60 SER HB3 H 1 4.05 . . 2 . . . . . . . . 1393 1
132 . 1 1 61 61 MET H H 1 8.09 . . 1 . . . . . . . . 1393 1
133 . 1 1 61 61 MET HA H 1 4.36 . . 1 . . . . . . . . 1393 1
134 . 1 1 61 61 MET HB2 H 1 2.2 . . 2 . . . . . . . . 1393 1
135 . 1 1 61 61 MET HB3 H 1 2.37 . . 2 . . . . . . . . 1393 1
136 . 1 1 61 61 MET HG2 H 1 2.15 . . 1 . . . . . . . . 1393 1
137 . 1 1 61 61 MET HG3 H 1 2.15 . . 1 . . . . . . . . 1393 1
138 . 1 1 62 62 LYS H H 1 8.94 . . 1 . . . . . . . . 1393 1
139 . 1 1 62 62 LYS HA H 1 3.8 . . 1 . . . . . . . . 1393 1
140 . 1 1 62 62 LYS HB2 H 1 1.51 . . 2 . . . . . . . . 1393 1
141 . 1 1 62 62 LYS HB3 H 1 1.78 . . 2 . . . . . . . . 1393 1
142 . 1 1 62 62 LYS HG2 H 1 .42 . . 1 . . . . . . . . 1393 1
143 . 1 1 62 62 LYS HG3 H 1 .42 . . 1 . . . . . . . . 1393 1
144 . 1 1 62 62 LYS HD2 H 1 1.2 . . 1 . . . . . . . . 1393 1
145 . 1 1 62 62 LYS HD3 H 1 1.2 . . 1 . . . . . . . . 1393 1
146 . 1 1 63 63 SER H H 1 7.76 . . 1 . . . . . . . . 1393 1
147 . 1 1 63 63 SER HA H 1 4.16 . . 1 . . . . . . . . 1393 1
148 . 1 1 63 63 SER HB2 H 1 3.95 . . 2 . . . . . . . . 1393 1
149 . 1 1 63 63 SER HB3 H 1 4.05 . . 2 . . . . . . . . 1393 1
150 . 1 1 64 64 TRP H H 1 7.93 . . 1 . . . . . . . . 1393 1
151 . 1 1 64 64 TRP HA H 1 3.95 . . 1 . . . . . . . . 1393 1
152 . 1 1 64 64 TRP HB2 H 1 3.2 . . 2 . . . . . . . . 1393 1
153 . 1 1 64 64 TRP HB3 H 1 3.55 . . 2 . . . . . . . . 1393 1
154 . 1 1 64 64 TRP HD1 H 1 6.83 . . 1 . . . . . . . . 1393 1
155 . 1 1 64 64 TRP HE1 H 1 10.19 . . 1 . . . . . . . . 1393 1
156 . 1 1 64 64 TRP HE3 H 1 7.19 . . 1 . . . . . . . . 1393 1
157 . 1 1 64 64 TRP HZ3 H 1 6.48 . . 1 . . . . . . . . 1393 1
158 . 1 1 64 64 TRP HH2 H 1 6.18 . . 1 . . . . . . . . 1393 1
159 . 1 1 65 65 LEU H H 1 8.51 . . 1 . . . . . . . . 1393 1
160 . 1 1 65 65 LEU HA H 1 3.91 . . 1 . . . . . . . . 1393 1
161 . 1 1 65 65 LEU HB2 H 1 1.38 . . 2 . . . . . . . . 1393 1
162 . 1 1 65 65 LEU HB3 H 1 2.16 . . 2 . . . . . . . . 1393 1
163 . 1 1 65 65 LEU HG H 1 2.04 . . 1 . . . . . . . . 1393 1
164 . 1 1 65 65 LEU HD11 H 1 .04 . . 2 . . . . . . . . 1393 1
165 . 1 1 65 65 LEU HD12 H 1 .04 . . 2 . . . . . . . . 1393 1
166 . 1 1 65 65 LEU HD13 H 1 .04 . . 2 . . . . . . . . 1393 1
167 . 1 1 65 65 LEU HD21 H 1 .95 . . 2 . . . . . . . . 1393 1
168 . 1 1 65 65 LEU HD22 H 1 .95 . . 2 . . . . . . . . 1393 1
169 . 1 1 65 65 LEU HD23 H 1 .95 . . 2 . . . . . . . . 1393 1
170 . 1 1 66 66 SER H H 1 7.64 . . 1 . . . . . . . . 1393 1
171 . 1 1 66 66 SER HA H 1 4.65 . . 1 . . . . . . . . 1393 1
172 . 1 1 66 66 SER HB2 H 1 4.12 . . 1 . . . . . . . . 1393 1
173 . 1 1 66 66 SER HB3 H 1 4.12 . . 1 . . . . . . . . 1393 1
stop_
save_