###################################
# 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 5279
_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 . 5279 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 ALA HA H 1 5.411 . . . . . . . . . . . 5279 1
2 . 1 1 2 2 ASP HA H 1 7.929 . . . . . . . . . . . 5279 1
3 . 1 1 2 2 ASP HB2 H 1 4.601 . . . . . . . . . . . 5279 1
4 . 1 1 2 2 ASP HB3 H 1 4.145 . . . . . . . . . . . 5279 1
5 . 1 1 2 2 ASP H H 1 10.438 . . . . . . . . . . . 5279 1
6 . 1 1 3 3 VAL HA H 1 6.605 . . . . . . . . . . . 5279 1
7 . 1 1 3 3 VAL HB H 1 0.911 . . . . . . . . . . . 5279 1
8 . 1 1 3 3 VAL H H 1 9.425 . . . . . . . . . . . 5279 1
9 . 1 1 3 3 VAL HG11 H 1 1.645 . . . . . . . . . . . 5279 1
10 . 1 1 3 3 VAL HG12 H 1 1.645 . . . . . . . . . . . 5279 1
11 . 1 1 3 3 VAL HG13 H 1 1.645 . . . . . . . . . . . 5279 1
12 . 1 1 3 3 VAL HG21 H 1 2.01 . . . . . . . . . . . 5279 1
13 . 1 1 3 3 VAL HG22 H 1 2.01 . . . . . . . . . . . 5279 1
14 . 1 1 3 3 VAL HG23 H 1 2.01 . . . . . . . . . . . 5279 1
15 . 1 1 4 4 VAL HA H 1 4.824 . . . . . . . . . . . 5279 1
16 . 1 1 4 4 VAL HB H 1 0.7 . . . . . . . . . . . 5279 1
17 . 1 1 4 4 VAL H H 1 10.42 . . . . . . . . . . . 5279 1
18 . 1 1 4 4 VAL HG11 H 1 0.543 . . . . . . . . . . . 5279 1
19 . 1 1 4 4 VAL HG12 H 1 0.543 . . . . . . . . . . . 5279 1
20 . 1 1 4 4 VAL HG13 H 1 0.543 . . . . . . . . . . . 5279 1
21 . 1 1 4 4 VAL HG21 H 1 2.102 . . . . . . . . . . . 5279 1
22 . 1 1 4 4 VAL HG22 H 1 2.102 . . . . . . . . . . . 5279 1
23 . 1 1 4 4 VAL HG23 H 1 2.102 . . . . . . . . . . . 5279 1
24 . 1 1 5 5 THR HA H 1 5.419 . . . . . . . . . . . 5279 1
25 . 1 1 5 5 THR HB H 1 4.345 . . . . . . . . . . . 5279 1
26 . 1 1 5 5 THR H H 1 9.029 . . . . . . . . . . . 5279 1
27 . 1 1 6 6 TYR HD1 H 1 6.546 . . . . . . . . . . . 5279 1
28 . 1 1 6 6 TYR HH H 1 5.741 . . . . . . . . . . . 5279 1
29 . 1 1 6 6 TYR HA H 1 4.732 . . . . . . . . . . . 5279 1
30 . 1 1 6 6 TYR HB2 H 1 3.296 . . . . . . . . . . . 5279 1
31 . 1 1 6 6 TYR HB3 H 1 3.177 . . . . . . . . . . . 5279 1
32 . 1 1 6 6 TYR H H 1 10.021 . . . . . . . . . . . 5279 1
33 . 1 1 7 7 GLU HA H 1 5.226 . . . . . . . . . . . 5279 1
34 . 1 1 7 7 GLU HB2 H 1 2.273 . . . . . . . . . . . 5279 1
35 . 1 1 7 7 GLU HB3 H 1 2.346 . . . . . . . . . . . 5279 1
36 . 1 1 7 7 GLU HG2 H 1 2.667 . . . . . . . . . . . 5279 1
37 . 1 1 7 7 GLU HG3 H 1 2.503 . . . . . . . . . . . 5279 1
38 . 1 1 7 7 GLU H H 1 9.201 . . . . . . . . . . . 5279 1
39 . 1 1 8 8 ASN HA H 1 5.057 . . . . . . . . . . . 5279 1
40 . 1 1 8 8 ASN HB2 H 1 2.946 . . . . . . . . . . . 5279 1
41 . 1 1 8 8 ASN HB3 H 1 2.238 . . . . . . . . . . . 5279 1
42 . 1 1 8 8 ASN HD21 H 1 8.334 . . . . . . . . . . . 5279 1
43 . 1 1 8 8 ASN HD22 H 1 11.257 . . . . . . . . . . . 5279 1
44 . 1 1 8 8 ASN H H 1 9.074 . . . . . . . . . . . 5279 1
45 . 1 1 9 9 ALA HA H 1 4.42 . . . . . . . . . . . 5279 1
46 . 1 1 9 9 ALA HB1 H 1 1.283 . . . . . . . . . . . 5279 1
47 . 1 1 9 9 ALA HB2 H 1 1.283 . . . . . . . . . . . 5279 1
48 . 1 1 9 9 ALA HB3 H 1 1.283 . . . . . . . . . . . 5279 1
49 . 1 1 9 9 ALA H H 1 9.232 . . . . . . . . . . . 5279 1
50 . 1 1 10 10 ALA HA H 1 4.761 . . . . . . . . . . . 5279 1
51 . 1 1 10 10 ALA H H 1 8.759 . . . . . . . . . . . 5279 1
52 . 1 1 10 10 ALA HB1 H 1 0.988 . . . . . . . . . . . 5279 1
53 . 1 1 10 10 ALA HB2 H 1 0.988 . . . . . . . . . . . 5279 1
54 . 1 1 10 10 ALA HB3 H 1 0.988 . . . . . . . . . . . 5279 1
55 . 1 1 11 11 GLY HA2 H 1 5.696 . . . . . . . . . . . 5279 1
56 . 1 1 11 11 GLY HA3 H 1 7.578 . . . . . . . . . . . 5279 1
57 . 1 1 11 11 GLY H H 1 9.374 . . . . . . . . . . . 5279 1
58 . 1 1 12 12 ASN HA H 1 6.884 . . . . . . . . . . . 5279 1
59 . 1 1 12 12 ASN HB2 H 1 4.251 . . . . . . . . . . . 5279 1
60 . 1 1 12 12 ASN HB3 H 1 3.525 . . . . . . . . . . . 5279 1
61 . 1 1 12 12 ASN HD21 H 1 8.37 . . . . . . . . . . . 5279 1
62 . 1 1 12 12 ASN HD22 H 1 7.79 . . . . . . . . . . . 5279 1
63 . 1 1 12 12 ASN H H 1 10.865 . . . . . . . . . . . 5279 1
64 . 1 1 13 13 VAL HA H 1 6.734 . . . . . . . . . . . 5279 1
65 . 1 1 13 13 VAL HB H 1 5.907 . . . . . . . . . . . 5279 1
66 . 1 1 13 13 VAL H H 1 9.821 . . . . . . . . . . . 5279 1
67 . 1 1 13 13 VAL HG11 H 1 3.357 . . . . . . . . . . . 5279 1
68 . 1 1 13 13 VAL HG12 H 1 3.357 . . . . . . . . . . . 5279 1
69 . 1 1 13 13 VAL HG13 H 1 3.357 . . . . . . . . . . . 5279 1
70 . 1 1 13 13 VAL HG21 H 1 1.004 . . . . . . . . . . . 5279 1
71 . 1 1 13 13 VAL HG22 H 1 1.004 . . . . . . . . . . . 5279 1
72 . 1 1 13 13 VAL HG23 H 1 1.004 . . . . . . . . . . . 5279 1
73 . 1 1 14 14 THR HA H 1 5.183 . . . . . . . . . . . 5279 1
74 . 1 1 14 14 THR HB H 1 4.281 . . . . . . . . . . . 5279 1
75 . 1 1 14 14 THR H H 1 10.419 . . . . . . . . . . . 5279 1
76 . 1 1 14 14 THR HG21 H 1 1.551 . . . . . . . . . . . 5279 1
77 . 1 1 14 14 THR HG22 H 1 1.551 . . . . . . . . . . . 5279 1
78 . 1 1 14 14 THR HG23 H 1 1.551 . . . . . . . . . . . 5279 1
79 . 1 1 15 15 PHE HD1 H 1 5.742 . . . . . . . . . . . 5279 1
80 . 1 1 15 15 PHE HZ H 1 6.545 . . . . . . . . . . . 5279 1
81 . 1 1 15 15 PHE HA H 1 5.45 . . . . . . . . . . . 5279 1
82 . 1 1 15 15 PHE HB2 H 1 3.858 . . . . . . . . . . . 5279 1
83 . 1 1 15 15 PHE HB3 H 1 3.091 . . . . . . . . . . . 5279 1
84 . 1 1 15 15 PHE H H 1 10.286 . . . . . . . . . . . 5279 1
85 . 1 1 16 16 ASP HA H 1 6.884 . . . . . . . . . . . 5279 1
86 . 1 1 16 16 ASP HB2 H 1 5.179 . . . . . . . . . . . 5279 1
87 . 1 1 16 16 ASP HB3 H 1 3.391 . . . . . . . . . . . 5279 1
88 . 1 1 16 16 ASP H H 1 11.71 . . . . . . . . . . . 5279 1
89 . 1 1 17 17 HIS HA H 1 8.707 . . . . . . . . . . . 5279 1
90 . 1 1 17 17 HIS HB2 H 1 12.64 . . . . . . . . . . . 5279 1
91 . 1 1 17 17 HIS HB3 H 1 12.88 . . . . . . . . . . . 5279 1
92 . 1 1 17 17 HIS H H 1 11.596 . . . . . . . . . . . 5279 1
93 . 1 1 18 18 LYS HA H 1 6.637 . . . . . . . . . . . 5279 1
94 . 1 1 18 18 LYS HB2 H 1 4.139 . . . . . . . . . . . 5279 1
95 . 1 1 18 18 LYS HB3 H 1 4.024 . . . . . . . . . . . 5279 1
96 . 1 1 18 18 LYS HG2 H 1 2.415 . . . . . . . . . . . 5279 1
97 . 1 1 18 18 LYS HG3 H 1 2.552 . . . . . . . . . . . 5279 1
98 . 1 1 18 18 LYS H H 1 12.62 . . . . . . . . . . . 5279 1
99 . 1 1 18 18 LYS HD2 H 1 2.677 . . . . . . . . . . . 5279 1
100 . 1 1 18 18 LYS HE2 H 1 3.647 . . . . . . . . . . . 5279 1
101 . 1 1 19 19 ALA HA H 1 5.464 . . . . . . . . . . . 5279 1
102 . 1 1 19 19 ALA H H 1 10.972 . . . . . . . . . . . 5279 1
103 . 1 1 19 19 ALA HB1 H 1 2.822 . . . . . . . . . . . 5279 1
104 . 1 1 19 19 ALA HB2 H 1 2.822 . . . . . . . . . . . 5279 1
105 . 1 1 19 19 ALA HB3 H 1 2.822 . . . . . . . . . . . 5279 1
106 . 1 1 20 20 HIS HA H 1 7.949 . . . . . . . . . . . 5279 1
107 . 1 1 20 20 HIS HB2 H 1 11.549 . . . . . . . . . . . 5279 1
108 . 1 1 20 20 HIS HB3 H 1 7.22 . . . . . . . . . . . 5279 1
109 . 1 1 20 20 HIS H H 1 12.167 . . . . . . . . . . . 5279 1
110 . 1 1 21 21 ALA HA H 1 2.82 . . . . . . . . . . . 5279 1
111 . 1 1 21 21 ALA H H 1 10.742 . . . . . . . . . . . 5279 1
112 . 1 1 21 21 ALA HB1 H 1 0.221 . . . . . . . . . . . 5279 1
113 . 1 1 21 21 ALA HB2 H 1 0.221 . . . . . . . . . . . 5279 1
114 . 1 1 21 21 ALA HB3 H 1 0.221 . . . . . . . . . . . 5279 1
115 . 1 1 22 22 GLU HA H 1 4.009 . . . . . . . . . . . 5279 1
116 . 1 1 22 22 GLU HB2 H 1 2.736 . . . . . . . . . . . 5279 1
117 . 1 1 22 22 GLU HB3 H 1 2.434 . . . . . . . . . . . 5279 1
118 . 1 1 22 22 GLU HG2 H 1 2.952 . . . . . . . . . . . 5279 1
119 . 1 1 22 22 GLU HG3 H 1 2.558 . . . . . . . . . . . 5279 1
120 . 1 1 22 22 GLU H H 1 9.18 . . . . . . . . . . . 5279 1
121 . 1 1 23 23 LYS HA H 1 4.511 . . . . . . . . . . . 5279 1
122 . 1 1 23 23 LYS HB2 H 1 2.744 . . . . . . . . . . . 5279 1
123 . 1 1 23 23 LYS HB3 H 1 2.593 . . . . . . . . . . . 5279 1
124 . 1 1 23 23 LYS HD2 H 1 3.154 . . . . . . . . . . . 5279 1
125 . 1 1 23 23 LYS HD3 H 1 2.22 . . . . . . . . . . . 5279 1
126 . 1 1 23 23 LYS HG2 H 1 1.913 . . . . . . . . . . . 5279 1
127 . 1 1 23 23 LYS HG3 H 1 2.144 . . . . . . . . . . . 5279 1
128 . 1 1 23 23 LYS H H 1 8.193 . . . . . . . . . . . 5279 1
129 . 1 1 24 24 LEU HA H 1 4.386 . . . . . . . . . . . 5279 1
130 . 1 1 24 24 LEU HB2 H 1 1.444 . . . . . . . . . . . 5279 1
131 . 1 1 24 24 LEU HB3 H 1 0.95 . . . . . . . . . . . 5279 1
132 . 1 1 24 24 LEU HG H 1 2.233 . . . . . . . . . . . 5279 1
133 . 1 1 24 24 LEU H H 1 8.359 . . . . . . . . . . . 5279 1
134 . 1 1 24 24 LEU HD11 H 1 0.759 . . . . . . . . . . . 5279 1
135 . 1 1 24 24 LEU HD12 H 1 0.759 . . . . . . . . . . . 5279 1
136 . 1 1 24 24 LEU HD13 H 1 0.759 . . . . . . . . . . . 5279 1
137 . 1 1 24 24 LEU HD21 H 1 0.411 . . . . . . . . . . . 5279 1
138 . 1 1 24 24 LEU HD22 H 1 0.411 . . . . . . . . . . . 5279 1
139 . 1 1 24 24 LEU HD23 H 1 0.411 . . . . . . . . . . . 5279 1
140 . 1 1 25 25 GLY HA2 H 1 3.33 . . . . . . . . . . . 5279 1
141 . 1 1 25 25 GLY HA3 H 1 4.001 . . . . . . . . . . . 5279 1
142 . 1 1 25 25 GLY H H 1 7.62 . . . . . . . . . . . 5279 1
143 . 1 1 26 26 CYS HA H 1 1.833 . . . . . . . . . . . 5279 1
144 . 1 1 26 26 CYS HB2 H 1 2.452 . . . . . . . . . . . 5279 1
145 . 1 1 26 26 CYS HB3 H 1 1.786 . . . . . . . . . . . 5279 1
146 . 1 1 26 26 CYS H H 1 7.374 . . . . . . . . . . . 5279 1
147 . 1 1 27 27 ASP HA H 1 5.887 . . . . . . . . . . . 5279 1
148 . 1 1 27 27 ASP H H 1 8.483 . . . . . . . . . . . 5279 1
149 . 1 1 27 27 ASP HB2 H 1 3.065 . . . . . . . . . . . 5279 1
150 . 1 1 28 28 ALA HA H 1 3.9 . . . . . . . . . . . 5279 1
151 . 1 1 28 28 ALA H H 1 7.324 . . . . . . . . . . . 5279 1
152 . 1 1 28 28 ALA HB1 H 1 0.736 . . . . . . . . . . . 5279 1
153 . 1 1 28 28 ALA HB2 H 1 0.736 . . . . . . . . . . . 5279 1
154 . 1 1 28 28 ALA HB3 H 1 0.736 . . . . . . . . . . . 5279 1
155 . 1 1 29 29 CYS HA H 1 4.643 . . . . . . . . . . . 5279 1
156 . 1 1 29 29 CYS HB2 H 1 3.28 . . . . . . . . . . . 5279 1
157 . 1 1 29 29 CYS HB3 H 1 1.087 . . . . . . . . . . . 5279 1
158 . 1 1 29 29 CYS H H 1 7.482 . . . . . . . . . . . 5279 1
159 . 1 1 30 30 HIS HA H 1 9.728 . . . . . . . . . . . 5279 1
160 . 1 1 30 30 HIS HB2 H 1 9.878 . . . . . . . . . . . 5279 1
161 . 1 1 30 30 HIS HB3 H 1 14.334 . . . . . . . . . . . 5279 1
162 . 1 1 30 30 HIS H H 1 11.722 . . . . . . . . . . . 5279 1
163 . 1 1 31 31 GLU HA H 1 5.615 . . . . . . . . . . . 5279 1
164 . 1 1 31 31 GLU HB2 H 1 2.963 . . . . . . . . . . . 5279 1
165 . 1 1 31 31 GLU HB3 H 1 2.898 . . . . . . . . . . . 5279 1
166 . 1 1 31 31 GLU H H 1 10.937 . . . . . . . . . . . 5279 1
167 . 1 1 32 32 GLY HA2 H 1 4.506 . . . . . . . . . . . 5279 1
168 . 1 1 32 32 GLY HA3 H 1 4.776 . . . . . . . . . . . 5279 1
169 . 1 1 32 32 GLY H H 1 9.758 . . . . . . . . . . . 5279 1
170 . 1 1 33 33 THR HA H 1 4.772 . . . . . . . . . . . 5279 1
171 . 1 1 33 33 THR HB H 1 4.464 . . . . . . . . . . . 5279 1
172 . 1 1 33 33 THR H H 1 9.227 . . . . . . . . . . . 5279 1
173 . 1 1 33 33 THR HG21 H 1 1.408 . . . . . . . . . . . 5279 1
174 . 1 1 33 33 THR HG22 H 1 1.408 . . . . . . . . . . . 5279 1
175 . 1 1 33 33 THR HG23 H 1 1.408 . . . . . . . . . . . 5279 1
176 . 1 1 34 34 PRO HA H 1 8.511 . . . . . . . . . . . 5279 1
177 . 1 1 34 34 PRO HB2 H 1 4.837 . . . . . . . . . . . 5279 1
178 . 1 1 34 34 PRO HB3 H 1 4.798 . . . . . . . . . . . 5279 1
179 . 1 1 34 34 PRO HD2 H 1 0.255 . . . . . . . . . . . 5279 1
180 . 1 1 34 34 PRO HD3 H 1 0.864 . . . . . . . . . . . 5279 1
181 . 1 1 34 34 PRO HG2 H 1 3.473 . . . . . . . . . . . 5279 1
182 . 1 1 34 34 PRO HG3 H 1 3.46 . . . . . . . . . . . 5279 1
183 . 1 1 35 35 ALA HA H 1 4.277 . . . . . . . . . . . 5279 1
184 . 1 1 35 35 ALA H H 1 11.585 . . . . . . . . . . . 5279 1
185 . 1 1 35 35 ALA HB1 H 1 1.87 . . . . . . . . . . . 5279 1
186 . 1 1 35 35 ALA HB2 H 1 1.87 . . . . . . . . . . . 5279 1
187 . 1 1 35 35 ALA HB3 H 1 1.87 . . . . . . . . . . . 5279 1
188 . 1 1 36 36 LYS HA H 1 0.318 . . . . . . . . . . . 5279 1
189 . 1 1 36 36 LYS HB2 H 1 -0.173 . . . . . . . . . . . 5279 1
190 . 1 1 36 36 LYS HB3 H 1 0.668 . . . . . . . . . . . 5279 1
191 . 1 1 36 36 LYS HD2 H 1 0.881 . . . . . . . . . . . 5279 1
192 . 1 1 36 36 LYS HD3 H 1 0.567 . . . . . . . . . . . 5279 1
193 . 1 1 36 36 LYS HE2 H 1 2.363 . . . . . . . . . . . 5279 1
194 . 1 1 36 36 LYS HE3 H 1 2.294 . . . . . . . . . . . 5279 1
195 . 1 1 36 36 LYS HG2 H 1 0.778 . . . . . . . . . . . 5279 1
196 . 1 1 36 36 LYS HG3 H 1 0.862 . . . . . . . . . . . 5279 1
197 . 1 1 36 36 LYS H H 1 7.59 . . . . . . . . . . . 5279 1
198 . 1 1 37 37 ILE HA H 1 3.137 . . . . . . . . . . . 5279 1
199 . 1 1 37 37 ILE HB H 1 -2.442 . . . . . . . . . . . 5279 1
200 . 1 1 37 37 ILE HG12 H 1 0.99 . . . . . . . . . . . 5279 1
201 . 1 1 37 37 ILE HG13 H 1 0.9 . . . . . . . . . . . 5279 1
202 . 1 1 37 37 ILE H H 1 1.947 . . . . . . . . . . . 5279 1
203 . 1 1 37 37 ILE HD11 H 1 -0.206 . . . . . . . . . . . 5279 1
204 . 1 1 37 37 ILE HD12 H 1 -0.206 . . . . . . . . . . . 5279 1
205 . 1 1 37 37 ILE HD13 H 1 -0.206 . . . . . . . . . . . 5279 1
206 . 1 1 37 37 ILE HG21 H 1 -0.758 . . . . . . . . . . . 5279 1
207 . 1 1 37 37 ILE HG22 H 1 -0.758 . . . . . . . . . . . 5279 1
208 . 1 1 37 37 ILE HG23 H 1 -0.758 . . . . . . . . . . . 5279 1
209 . 1 1 38 38 ALA HA H 1 3.1 . . . . . . . . . . . 5279 1
210 . 1 1 38 38 ALA H H 1 7.71 . . . . . . . . . . . 5279 1
211 . 1 1 38 38 ALA HB1 H 1 0.713 . . . . . . . . . . . 5279 1
212 . 1 1 38 38 ALA HB2 H 1 0.713 . . . . . . . . . . . 5279 1
213 . 1 1 38 38 ALA HB3 H 1 0.713 . . . . . . . . . . . 5279 1
214 . 1 1 39 39 ILE HA H 1 2.774 . . . . . . . . . . . 5279 1
215 . 1 1 39 39 ILE HB H 1 0.439 . . . . . . . . . . . 5279 1
216 . 1 1 39 39 ILE HG12 H 1 -0.495 . . . . . . . . . . . 5279 1
217 . 1 1 39 39 ILE HG13 H 1 -0.739 . . . . . . . . . . . 5279 1
218 . 1 1 39 39 ILE H H 1 7.015 . . . . . . . . . . . 5279 1
219 . 1 1 39 39 ILE HD11 H 1 -1.934 . . . . . . . . . . . 5279 1
220 . 1 1 39 39 ILE HD12 H 1 -1.934 . . . . . . . . . . . 5279 1
221 . 1 1 39 39 ILE HD13 H 1 -1.934 . . . . . . . . . . . 5279 1
222 . 1 1 39 39 ILE HG21 H 1 -1.629 . . . . . . . . . . . 5279 1
223 . 1 1 39 39 ILE HG22 H 1 -1.629 . . . . . . . . . . . 5279 1
224 . 1 1 39 39 ILE HG23 H 1 -1.629 . . . . . . . . . . . 5279 1
225 . 1 1 40 40 ASP HA H 1 3.355 . . . . . . . . . . . 5279 1
226 . 1 1 40 40 ASP HB2 H 1 2.343 . . . . . . . . . . . 5279 1
227 . 1 1 40 40 ASP HB3 H 1 2.151 . . . . . . . . . . . 5279 1
228 . 1 1 40 40 ASP H H 1 6.706 . . . . . . . . . . . 5279 1
229 . 1 1 41 41 LYS HA H 1 1.443 . . . . . . . . . . . 5279 1
230 . 1 1 41 41 LYS H H 1 7.394 . . . . . . . . . . . 5279 1
231 . 1 1 41 41 LYS HB2 H 1 1.203 . . . . . . . . . . . 5279 1
232 . 1 1 41 41 LYS HG2 H 1 -0.314 . . . . . . . . . . . 5279 1
233 . 1 1 42 42 LYS HA H 1 6.191 . . . . . . . . . . . 5279 1
234 . 1 1 42 42 LYS HD2 H 1 3.438 . . . . . . . . . . . 5279 1
235 . 1 1 42 42 LYS H H 1 8.012 . . . . . . . . . . . 5279 1
236 . 1 1 42 42 LYS HB2 H 1 2.495 . . . . . . . . . . . 5279 1
237 . 1 1 42 42 LYS HG2 H 1 2.239 . . . . . . . . . . . 5279 1
238 . 1 1 43 43 SER HA H 1 4.649 . . . . . . . . . . . 5279 1
239 . 1 1 43 43 SER HB2 H 1 3.694 . . . . . . . . . . . 5279 1
240 . 1 1 43 43 SER HB3 H 1 3.371 . . . . . . . . . . . 5279 1
241 . 1 1 43 43 SER H H 1 8.643 . . . . . . . . . . . 5279 1
242 . 1 1 44 44 ALA HA H 1 2.345 . . . . . . . . . . . 5279 1
243 . 1 1 44 44 ALA H H 1 8.837 . . . . . . . . . . . 5279 1
244 . 1 1 44 44 ALA HB1 H 1 -2.291 . . . . . . . . . . . 5279 1
245 . 1 1 44 44 ALA HB2 H 1 -2.291 . . . . . . . . . . . 5279 1
246 . 1 1 44 44 ALA HB3 H 1 -2.291 . . . . . . . . . . . 5279 1
247 . 1 1 45 45 HIS HA H 1 8.49 . . . . . . . . . . . 5279 1
248 . 1 1 45 45 HIS HB2 H 1 16.223 . . . . . . . . . . . 5279 1
249 . 1 1 45 45 HIS HB3 H 1 18.601 . . . . . . . . . . . 5279 1
250 . 1 1 45 45 HIS H H 1 11.522 . . . . . . . . . . . 5279 1
251 . 1 1 46 46 LYS HA H 1 5.279 . . . . . . . . . . . 5279 1
252 . 1 1 46 46 LYS HB2 H 1 2.949 . . . . . . . . . . . 5279 1
253 . 1 1 46 46 LYS HB3 H 1 2.764 . . . . . . . . . . . 5279 1
254 . 1 1 46 46 LYS HD2 H 1 3.811 . . . . . . . . . . . 5279 1
255 . 1 1 46 46 LYS HG2 H 1 2.502 . . . . . . . . . . . 5279 1
256 . 1 1 46 46 LYS HG3 H 1 2.37 . . . . . . . . . . . 5279 1
257 . 1 1 46 46 LYS H H 1 8.884 . . . . . . . . . . . 5279 1
258 . 1 1 47 47 ASP HA H 1 3.885 . . . . . . . . . . . 5279 1
259 . 1 1 47 47 ASP HB2 H 1 2.414 . . . . . . . . . . . 5279 1
260 . 1 1 47 47 ASP HB3 H 1 2.367 . . . . . . . . . . . 5279 1
261 . 1 1 47 47 ASP H H 1 8.407 . . . . . . . . . . . 5279 1
262 . 1 1 48 48 ALA HA H 1 2.282 . . . . . . . . . . . 5279 1
263 . 1 1 48 48 ALA H H 1 7.783 . . . . . . . . . . . 5279 1
264 . 1 1 48 48 ALA HB1 H 1 -0.596 . . . . . . . . . . . 5279 1
265 . 1 1 48 48 ALA HB2 H 1 -0.596 . . . . . . . . . . . 5279 1
266 . 1 1 48 48 ALA HB3 H 1 -0.596 . . . . . . . . . . . 5279 1
267 . 1 1 49 49 CYS HB2 H 1 3.133 . . . . . . . . . . . 5279 1
268 . 1 1 49 49 CYS HB3 H 1 3.871 . . . . . . . . . . . 5279 1
269 . 1 1 49 49 CYS H H 1 7.716 . . . . . . . . . . . 5279 1
270 . 1 1 50 50 LYS HA H 1 5.273 . . . . . . . . . . . 5279 1
271 . 1 1 50 50 LYS HB2 H 1 2.082 . . . . . . . . . . . 5279 1
272 . 1 1 50 50 LYS HB3 H 1 2.702 . . . . . . . . . . . 5279 1
273 . 1 1 50 50 LYS HD2 H 1 1.944 . . . . . . . . . . . 5279 1
274 . 1 1 50 50 LYS HE2 H 1 3 . . . . . . . . . . . 5279 1
275 . 1 1 50 50 LYS HE3 H 1 5.118 . . . . . . . . . . . 5279 1
276 . 1 1 50 50 LYS HG2 H 1 2.334 . . . . . . . . . . . 5279 1
277 . 1 1 50 50 LYS HG3 H 1 1.506 . . . . . . . . . . . 5279 1
278 . 1 1 50 50 LYS H H 1 7.2 . . . . . . . . . . . 5279 1
279 . 1 1 50 50 LYS HD3 H 1 1.939 . . . . . . . . . . . 5279 1
280 . 1 1 51 51 THR HA H 1 4.043 . . . . . . . . . . . 5279 1
281 . 1 1 51 51 THR HB H 1 0.81 . . . . . . . . . . . 5279 1
282 . 1 1 51 51 THR H H 1 8.751 . . . . . . . . . . . 5279 1
283 . 1 1 51 51 THR HG21 H 1 1.183 . . . . . . . . . . . 5279 1
284 . 1 1 51 51 THR HG22 H 1 1.183 . . . . . . . . . . . 5279 1
285 . 1 1 51 51 THR HG23 H 1 1.183 . . . . . . . . . . . 5279 1
286 . 1 1 52 52 CYS HA H 1 3.82 . . . . . . . . . . . 5279 1
287 . 1 1 52 52 CYS HB2 H 1 1.214 . . . . . . . . . . . 5279 1
288 . 1 1 52 52 CYS HB3 H 1 -0.489 . . . . . . . . . . . 5279 1
289 . 1 1 52 52 CYS H H 1 7.306 . . . . . . . . . . . 5279 1
290 . 1 1 53 53 HIS HB2 H 1 18.129 . . . . . . . . . . . 5279 1
291 . 1 1 53 53 HIS HB3 H 1 15.547 . . . . . . . . . . . 5279 1
292 . 1 1 53 53 HIS H H 1 8.896 . . . . . . . . . . . 5279 1
293 . 1 1 54 54 LYS HA H 1 4.926 . . . . . . . . . . . 5279 1
294 . 1 1 54 54 LYS HB2 H 1 2.445 . . . . . . . . . . . 5279 1
295 . 1 1 54 54 LYS HB3 H 1 2.372 . . . . . . . . . . . 5279 1
296 . 1 1 54 54 LYS HD2 H 1 2.191 . . . . . . . . . . . 5279 1
297 . 1 1 54 54 LYS HD3 H 1 2.009 . . . . . . . . . . . 5279 1
298 . 1 1 54 54 LYS HG2 H 1 2.106 . . . . . . . . . . . 5279 1
299 . 1 1 54 54 LYS HG3 H 1 2.077 . . . . . . . . . . . 5279 1
300 . 1 1 54 54 LYS H H 1 8.813 . . . . . . . . . . . 5279 1
301 . 1 1 55 55 SER HA H 1 4.857 . . . . . . . . . . . 5279 1
302 . 1 1 55 55 SER HB2 H 1 3.831 . . . . . . . . . . . 5279 1
303 . 1 1 55 55 SER HB3 H 1 4.064 . . . . . . . . . . . 5279 1
304 . 1 1 55 55 SER H H 1 8.101 . . . . . . . . . . . 5279 1
305 . 1 1 56 56 ASN HA H 1 5.028 . . . . . . . . . . . 5279 1
306 . 1 1 56 56 ASN HD21 H 1 7.482 . . . . . . . . . . . 5279 1
307 . 1 1 56 56 ASN HD22 H 1 6.192 . . . . . . . . . . . 5279 1
308 . 1 1 56 56 ASN H H 1 8.077 . . . . . . . . . . . 5279 1
309 . 1 1 56 56 ASN HB2 H 1 2.927 . . . . . . . . . . . 5279 1
310 . 1 1 57 57 ASN HA H 1 4.739 . . . . . . . . . . . 5279 1
311 . 1 1 57 57 ASN HB2 H 1 2.515 . . . . . . . . . . . 5279 1
312 . 1 1 57 57 ASN HB3 H 1 2.312 . . . . . . . . . . . 5279 1
313 . 1 1 57 57 ASN HD21 H 1 7.242 . . . . . . . . . . . 5279 1
314 . 1 1 57 57 ASN HD22 H 1 6.662 . . . . . . . . . . . 5279 1
315 . 1 1 57 57 ASN H H 1 8.557 . . . . . . . . . . . 5279 1
316 . 1 1 58 58 GLY HA2 H 1 5.054 . . . . . . . . . . . 5279 1
317 . 1 1 58 58 GLY H H 1 9.349 . . . . . . . . . . . 5279 1
318 . 1 1 59 59 PRO HA H 1 4.559 . . . . . . . . . . . 5279 1
319 . 1 1 59 59 PRO HB2 H 1 1.371 . . . . . . . . . . . 5279 1
320 . 1 1 59 59 PRO HB3 H 1 1.227 . . . . . . . . . . . 5279 1
321 . 1 1 59 59 PRO HD2 H 1 -0.705 . . . . . . . . . . . 5279 1
322 . 1 1 60 60 THR HA H 1 4.66 . . . . . . . . . . . 5279 1
323 . 1 1 60 60 THR HB H 1 0.087 . . . . . . . . . . . 5279 1
324 . 1 1 60 60 THR H H 1 9.115 . . . . . . . . . . . 5279 1
325 . 1 1 61 61 LYS HA H 1 3.963 . . . . . . . . . . . 5279 1
326 . 1 1 61 61 LYS HB2 H 1 1.537 . . . . . . . . . . . 5279 1
327 . 1 1 61 61 LYS HB3 H 1 1.363 . . . . . . . . . . . 5279 1
328 . 1 1 61 61 LYS H H 1 7.72 . . . . . . . . . . . 5279 1
329 . 1 1 61 61 LYS HD2 H 1 2.862 . . . . . . . . . . . 5279 1
330 . 1 1 61 61 LYS HG2 H 1 1.245 . . . . . . . . . . . 5279 1
331 . 1 1 62 62 CYS HA H 1 1.66 . . . . . . . . . . . 5279 1
332 . 1 1 62 62 CYS HB2 H 1 0.513 . . . . . . . . . . . 5279 1
333 . 1 1 62 62 CYS HB3 H 1 -0.309 . . . . . . . . . . . 5279 1
334 . 1 1 62 62 CYS H H 1 7.083 . . . . . . . . . . . 5279 1
335 . 1 1 63 63 GLY HA2 H 1 5.613 . . . . . . . . . . . 5279 1
336 . 1 1 63 63 GLY HA3 H 1 3.966 . . . . . . . . . . . 5279 1
337 . 1 1 63 63 GLY H H 1 8.663 . . . . . . . . . . . 5279 1
338 . 1 1 64 64 GLY HA2 H 1 3.78 . . . . . . . . . . . 5279 1
339 . 1 1 64 64 GLY HA3 H 1 3.087 . . . . . . . . . . . 5279 1
340 . 1 1 64 64 GLY H H 1 7.473 . . . . . . . . . . . 5279 1
341 . 1 1 65 65 CYS HA H 1 5.104 . . . . . . . . . . . 5279 1
342 . 1 1 65 65 CYS HB2 H 1 1.234 . . . . . . . . . . . 5279 1
343 . 1 1 65 65 CYS HB3 H 1 2.557 . . . . . . . . . . . 5279 1
344 . 1 1 65 65 CYS H H 1 6.589 . . . . . . . . . . . 5279 1
345 . 1 1 66 66 HIS HA H 1 10.33 . . . . . . . . . . . 5279 1
346 . 1 1 66 66 HIS HB2 H 1 9.705 . . . . . . . . . . . 5279 1
347 . 1 1 66 66 HIS HB3 H 1 12.385 . . . . . . . . . . . 5279 1
348 . 1 1 67 67 ILE HA H 1 5.559 . . . . . . . . . . . 5279 1
349 . 1 1 67 67 ILE HB H 1 0.17 . . . . . . . . . . . 5279 1
350 . 1 1 67 67 ILE HG12 H 1 2.309 . . . . . . . . . . . 5279 1
351 . 1 1 67 67 ILE HG13 H 1 2.435 . . . . . . . . . . . 5279 1
352 . 1 1 67 67 ILE H H 1 10.811 . . . . . . . . . . . 5279 1
353 . 1 1 67 67 ILE HD11 H 1 1.27 . . . . . . . . . . . 5279 1
354 . 1 1 67 67 ILE HD12 H 1 1.27 . . . . . . . . . . . 5279 1
355 . 1 1 67 67 ILE HD13 H 1 1.27 . . . . . . . . . . . 5279 1
356 . 1 1 67 67 ILE HG21 H 1 1.616 . . . . . . . . . . . 5279 1
357 . 1 1 67 67 ILE HG22 H 1 1.616 . . . . . . . . . . . 5279 1
358 . 1 1 67 67 ILE HG23 H 1 1.616 . . . . . . . . . . . 5279 1
359 . 1 1 68 68 LYS HA H 1 5.157 . . . . . . . . . . . 5279 1
360 . 1 1 68 68 LYS HB2 H 1 2.575 . . . . . . . . . . . 5279 1
361 . 1 1 68 68 LYS HB3 H 1 2.515 . . . . . . . . . . . 5279 1
362 . 1 1 68 68 LYS HG2 H 1 2.321 . . . . . . . . . . . 5279 1
363 . 1 1 68 68 LYS H H 1 9.136 . . . . . . . . . . . 5279 1
stop_
save_
###################################
# 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_2
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode chemical_shift_set_2
_Assigned_chem_shift_list.Entry_ID 5279
_Assigned_chem_shift_list.ID 2
_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 . 5279 2
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 . 2 2 1 1 HEC HHC H 1 0.108 . . . . . . . . . . . 5279 2
2 . 2 2 1 1 HEC HAD1 H 1 1.124 . . . . . . . . . . . 5279 2
3 . 2 2 1 1 HEC HAD2 H 1 1.828 . . . . . . . . . . . 5279 2
4 . 2 2 1 1 HEC HAA1 H 1 12.613 . . . . . . . . . . . 5279 2
5 . 2 2 1 1 HEC HAA2 H 1 6.903 . . . . . . . . . . . 5279 2
6 . 2 2 1 1 HEC HBD1 H 1 0.062 . . . . . . . . . . . 5279 2
7 . 2 2 1 1 HEC HBD2 H 1 0.102 . . . . . . . . . . . 5279 2
8 . 2 2 1 1 HEC HBA1 H 1 1.035 . . . . . . . . . . . 5279 2
9 . 2 2 1 1 HEC HBA2 H 1 0.313 . . . . . . . . . . . 5279 2
10 . 2 2 1 1 HEC HHA H 1 1.162 . . . . . . . . . . . 5279 2
11 . 2 2 1 1 HEC HHD H 1 4.703 . . . . . . . . . . . 5279 2
12 . 2 2 1 1 HEC HAB H 1 -1.782 . . . . . . . . . . . 5279 2
13 . 2 2 1 1 HEC HAC H 1 -2.317 . . . . . . . . . . . 5279 2
14 . 2 2 1 1 HEC HMB1 H 1 8.629 . . . . . . . . . . . 5279 2
15 . 2 2 1 1 HEC HMB2 H 1 8.629 . . . . . . . . . . . 5279 2
16 . 2 2 1 1 HEC HMB3 H 1 8.629 . . . . . . . . . . . 5279 2
17 . 2 2 1 1 HEC HMC1 H 1 18.309 . . . . . . . . . . . 5279 2
18 . 2 2 1 1 HEC HMC2 H 1 18.309 . . . . . . . . . . . 5279 2
19 . 2 2 1 1 HEC HMC3 H 1 18.309 . . . . . . . . . . . 5279 2
20 . 2 2 1 1 HEC HMD1 H 1 9.079 . . . . . . . . . . . 5279 2
21 . 2 2 1 1 HEC HMD2 H 1 9.079 . . . . . . . . . . . 5279 2
22 . 2 2 1 1 HEC HMD3 H 1 9.079 . . . . . . . . . . . 5279 2
23 . 2 2 1 1 HEC HMA1 H 1 24.913 . . . . . . . . . . . 5279 2
24 . 2 2 1 1 HEC HMA2 H 1 24.913 . . . . . . . . . . . 5279 2
25 . 2 2 1 1 HEC HMA3 H 1 24.913 . . . . . . . . . . . 5279 2
26 . 2 2 1 1 HEC HBB1 H 1 -0.707 . . . . . . . . . . . 5279 2
27 . 2 2 1 1 HEC HBB2 H 1 -0.707 . . . . . . . . . . . 5279 2
28 . 2 2 1 1 HEC HBB3 H 1 -0.707 . . . . . . . . . . . 5279 2
29 . 2 2 1 1 HEC HBC1 H 1 -1.855 . . . . . . . . . . . 5279 2
30 . 2 2 1 1 HEC HBC2 H 1 -1.855 . . . . . . . . . . . 5279 2
31 . 2 2 1 1 HEC HBC3 H 1 -1.855 . . . . . . . . . . . 5279 2
stop_
save_
###################################
# 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_3
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode chemical_shift_set_3
_Assigned_chem_shift_list.Entry_ID 5279
_Assigned_chem_shift_list.ID 3
_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 . 5279 3
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 . 3 2 1 1 HEC HHC H 1 -1.402 . . . . . . . . . . . 5279 3
2 . 3 2 1 1 HEC HAD1 H 1 17.774 . . . . . . . . . . . 5279 3
3 . 3 2 1 1 HEC HAA1 H 1 4.686 . . . . . . . . . . . 5279 3
4 . 3 2 1 1 HEC HAA2 H 1 3.105 . . . . . . . . . . . 5279 3
5 . 3 2 1 1 HEC HHD H 1 10.259 . . . . . . . . . . . 5279 3
6 . 3 2 1 1 HEC HBD2 H 1 -1.075 . . . . . . . . . . . 5279 3
7 . 3 2 1 1 HEC HBA1 H 1 -1.195 . . . . . . . . . . . 5279 3
8 . 3 2 1 1 HEC HBA2 H 1 -1.318 . . . . . . . . . . . 5279 3
9 . 3 2 1 1 HEC HAB H 1 -1.721 . . . . . . . . . . . 5279 3
10 . 3 2 1 1 HEC HAC H 1 -0.778 . . . . . . . . . . . 5279 3
11 . 3 2 1 1 HEC HMB1 H 1 14.63 . . . . . . . . . . . 5279 3
12 . 3 2 1 1 HEC HMB2 H 1 14.63 . . . . . . . . . . . 5279 3
13 . 3 2 1 1 HEC HMB3 H 1 14.63 . . . . . . . . . . . 5279 3
14 . 3 2 1 1 HEC HMC1 H 1 14.375 . . . . . . . . . . . 5279 3
15 . 3 2 1 1 HEC HMC2 H 1 14.375 . . . . . . . . . . . 5279 3
16 . 3 2 1 1 HEC HMC3 H 1 14.375 . . . . . . . . . . . 5279 3
17 . 3 2 1 1 HEC HMD1 H 1 18.124 . . . . . . . . . . . 5279 3
18 . 3 2 1 1 HEC HMD2 H 1 18.124 . . . . . . . . . . . 5279 3
19 . 3 2 1 1 HEC HMD3 H 1 18.124 . . . . . . . . . . . 5279 3
20 . 3 2 1 1 HEC HMA1 H 1 -0.841 . . . . . . . . . . . 5279 3
21 . 3 2 1 1 HEC HMA2 H 1 -0.841 . . . . . . . . . . . 5279 3
22 . 3 2 1 1 HEC HMA3 H 1 -0.841 . . . . . . . . . . . 5279 3
23 . 3 2 1 1 HEC HBB1 H 1 -1.37 . . . . . . . . . . . 5279 3
24 . 3 2 1 1 HEC HBB2 H 1 -1.37 . . . . . . . . . . . 5279 3
25 . 3 2 1 1 HEC HBB3 H 1 -1.37 . . . . . . . . . . . 5279 3
26 . 3 2 1 1 HEC HBC1 H 1 -0.789 . . . . . . . . . . . 5279 3
27 . 3 2 1 1 HEC HBC2 H 1 -0.789 . . . . . . . . . . . 5279 3
28 . 3 2 1 1 HEC HBC3 H 1 -0.789 . . . . . . . . . . . 5279 3
stop_
save_
###################################
# 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_4
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode chemical_shift_set_4
_Assigned_chem_shift_list.Entry_ID 5279
_Assigned_chem_shift_list.ID 4
_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 . 5279 4
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 . 4 2 1 1 HEC HHC H 1 2.048 . . . . . . . . . . . 5279 4
2 . 4 2 1 1 HEC HAD1 H 1 4.453 . . . . . . . . . . . 5279 4
3 . 4 2 1 1 HEC HAD2 H 1 6.075 . . . . . . . . . . . 5279 4
4 . 4 2 1 1 HEC HAA1 H 1 1.506 . . . . . . . . . . . 5279 4
5 . 4 2 1 1 HEC HAA2 H 1 3.276 . . . . . . . . . . . 5279 4
6 . 4 2 1 1 HEC HBD1 H 1 0.141 . . . . . . . . . . . 5279 4
7 . 4 2 1 1 HEC HBD2 H 1 1.156 . . . . . . . . . . . 5279 4
8 . 4 2 1 1 HEC HBA1 H 1 0.722 . . . . . . . . . . . 5279 4
9 . 4 2 1 1 HEC HBA2 H 1 1.144 . . . . . . . . . . . 5279 4
10 . 4 2 1 1 HEC HHA H 1 1.158 . . . . . . . . . . . 5279 4
11 . 4 2 1 1 HEC HHD H 1 1.793 . . . . . . . . . . . 5279 4
12 . 4 2 1 1 HEC HAB H 1 0.715 . . . . . . . . . . . 5279 4
13 . 4 2 1 1 HEC HAC H 1 0.556 . . . . . . . . . . . 5279 4
14 . 4 2 1 1 HEC HMB1 H 1 15.306 . . . . . . . . . . . 5279 4
15 . 4 2 1 1 HEC HMB2 H 1 15.306 . . . . . . . . . . . 5279 4
16 . 4 2 1 1 HEC HMB3 H 1 15.306 . . . . . . . . . . . 5279 4
17 . 4 2 1 1 HEC HMC1 H 1 9.269 . . . . . . . . . . . 5279 4
18 . 4 2 1 1 HEC HMC2 H 1 9.269 . . . . . . . . . . . 5279 4
19 . 4 2 1 1 HEC HMC3 H 1 9.269 . . . . . . . . . . . 5279 4
20 . 4 2 1 1 HEC HMD1 H 1 19.556 . . . . . . . . . . . 5279 4
21 . 4 2 1 1 HEC HMD2 H 1 19.556 . . . . . . . . . . . 5279 4
22 . 4 2 1 1 HEC HMD3 H 1 19.556 . . . . . . . . . . . 5279 4
23 . 4 2 1 1 HEC HMA1 H 1 12.711 . . . . . . . . . . . 5279 4
24 . 4 2 1 1 HEC HMA2 H 1 12.711 . . . . . . . . . . . 5279 4
25 . 4 2 1 1 HEC HMA3 H 1 12.711 . . . . . . . . . . . 5279 4
26 . 4 2 1 1 HEC HBB1 H 1 2.034 . . . . . . . . . . . 5279 4
27 . 4 2 1 1 HEC HBB2 H 1 2.034 . . . . . . . . . . . 5279 4
28 . 4 2 1 1 HEC HBB3 H 1 2.034 . . . . . . . . . . . 5279 4
stop_
save_