###################################
# 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_shift_set_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode shift_set_1
_Assigned_chem_shift_list.Entry_ID 4744
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $Ex-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 . 4744 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 . . . . . . . . . . . 4744 1
2 . 1 1 1 1 ALA HB1 H 1 2.678 . . . . . . . . . . . 4744 1
3 . 1 1 1 1 ALA HB2 H 1 2.678 . . . . . . . . . . . 4744 1
4 . 1 1 1 1 ALA HB3 H 1 2.678 . . . . . . . . . . . 4744 1
5 . 1 1 2 2 ASP H H 1 10.382 . . . . . . . . . . . 4744 1
6 . 1 1 2 2 ASP HA H 1 7.844 . . . . . . . . . . . 4744 1
7 . 1 1 2 2 ASP HB2 H 1 4.537 . . . . . . . . . . . 4744 1
8 . 1 1 2 2 ASP HB3 H 1 4.086 . . . . . . . . . . . 4744 1
9 . 1 1 3 3 VAL H H 1 9.34 . . . . . . . . . . . 4744 1
10 . 1 1 3 3 VAL HA H 1 6.548 . . . . . . . . . . . 4744 1
11 . 1 1 3 3 VAL HB H 1 2.852 . . . . . . . . . . . 4744 1
12 . 1 1 3 3 VAL HG21 H 1 1.941 . . . . . . . . . . . 4744 1
13 . 1 1 3 3 VAL HG22 H 1 1.941 . . . . . . . . . . . 4744 1
14 . 1 1 3 3 VAL HG23 H 1 1.941 . . . . . . . . . . . 4744 1
15 . 1 1 3 3 VAL HG11 H 1 1.587 . . . . . . . . . . . 4744 1
16 . 1 1 3 3 VAL HG12 H 1 1.587 . . . . . . . . . . . 4744 1
17 . 1 1 3 3 VAL HG13 H 1 1.587 . . . . . . . . . . . 4744 1
18 . 1 1 4 4 VAL H H 1 10.333 . . . . . . . . . . . 4744 1
19 . 1 1 4 4 VAL HA H 1 4.824 . . . . . . . . . . . 4744 1
20 . 1 1 4 4 VAL HB H 1 2.643 . . . . . . . . . . . 4744 1
21 . 1 1 4 4 VAL HG21 H 1 2.039 . . . . . . . . . . . 4744 1
22 . 1 1 4 4 VAL HG22 H 1 2.039 . . . . . . . . . . . 4744 1
23 . 1 1 4 4 VAL HG23 H 1 2.039 . . . . . . . . . . . 4744 1
24 . 1 1 4 4 VAL HG11 H 1 0.519 . . . . . . . . . . . 4744 1
25 . 1 1 4 4 VAL HG12 H 1 0.519 . . . . . . . . . . . 4744 1
26 . 1 1 4 4 VAL HG13 H 1 0.519 . . . . . . . . . . . 4744 1
27 . 1 1 5 5 THR H H 1 8.964 . . . . . . . . . . . 4744 1
28 . 1 1 5 5 THR HA H 1 5.389 . . . . . . . . . . . 4744 1
29 . 1 1 5 5 THR HB H 1 4.299 . . . . . . . . . . . 4744 1
30 . 1 1 5 5 THR HG21 H 1 1.59 . . . . . . . . . . . 4744 1
31 . 1 1 5 5 THR HG22 H 1 1.59 . . . . . . . . . . . 4744 1
32 . 1 1 5 5 THR HG23 H 1 1.59 . . . . . . . . . . . 4744 1
33 . 1 1 6 6 TYR HD1 H 1 5.741 . . . . . . . . . . . 4744 1
34 . 1 1 6 6 TYR HE1 H 1 6.545 . . . . . . . . . . . 4744 1
35 . 1 1 6 6 TYR H H 1 9.977 . . . . . . . . . . . 4744 1
36 . 1 1 6 6 TYR HA H 1 4.732 . . . . . . . . . . . 4744 1
37 . 1 1 6 6 TYR HB3 H 1 3.22 . . . . . . . . . . . 4744 1
38 . 1 1 6 6 TYR HB2 H 1 3.245 . . . . . . . . . . . 4744 1
39 . 1 1 7 7 GLU H H 1 9.156 . . . . . . . . . . . 4744 1
40 . 1 1 7 7 GLU HA H 1 5.19 . . . . . . . . . . . 4744 1
41 . 1 1 7 7 GLU HB2 H 1 2.228 . . . . . . . . . . . 4744 1
42 . 1 1 7 7 GLU HB3 H 1 2.285 . . . . . . . . . . . 4744 1
43 . 1 1 7 7 GLU HG2 H 1 2.621 . . . . . . . . . . . 4744 1
44 . 1 1 7 7 GLU HG3 H 1 2.46 . . . . . . . . . . . 4744 1
45 . 1 1 8 8 ASN HD22 H 1 11.432 . . . . . . . . . . . 4744 1
46 . 1 1 8 8 ASN HD21 H 1 8.491 . . . . . . . . . . . 4744 1
47 . 1 1 8 8 ASN H H 1 9.103 . . . . . . . . . . . 4744 1
48 . 1 1 8 8 ASN HA H 1 5.026 . . . . . . . . . . . 4744 1
49 . 1 1 8 8 ASN HB2 H 1 3.098 . . . . . . . . . . . 4744 1
50 . 1 1 8 8 ASN HB3 H 1 2.384 . . . . . . . . . . . 4744 1
51 . 1 1 9 9 LYS H H 1 9.211 . . . . . . . . . . . 4744 1
52 . 1 1 9 9 LYS HA H 1 4.327 . . . . . . . . . . . 4744 1
53 . 1 1 9 9 LYS HB2 H 1 1.19 . . . . . . . . . . . 4744 1
54 . 1 1 9 9 LYS HB3 H 1 1.283 . . . . . . . . . . . 4744 1
55 . 1 1 9 9 LYS HG3 H 1 2.633 . . . . . . . . . . . 4744 1
56 . 1 1 9 9 LYS HD2 H 1 1.579 . . . . . . . . . . . 4744 1
57 . 1 1 9 9 LYS HD3 H 1 1.579 . . . . . . . . . . . 4744 1
58 . 1 1 10 10 LYS H H 1 8.595 . . . . . . . . . . . 4744 1
59 . 1 1 10 10 LYS HG2 H 1 0.11 . . . . . . . . . . . 4744 1
60 . 1 1 10 10 LYS HE2 H 1 4.402 . . . . . . . . . . . 4744 1
61 . 1 1 10 10 LYS HA H 1 4.761 . . . . . . . . . . . 4744 1
62 . 1 1 10 10 LYS HB2 H 1 1.013 . . . . . . . . . . . 4744 1
63 . 1 1 10 10 LYS HD2 H 1 3.364 . . . . . . . . . . . 4744 1
64 . 1 1 11 11 GLY H H 1 9.765 . . . . . . . . . . . 4744 1
65 . 1 1 11 11 GLY HA2 H 1 5.696 . . . . . . . . . . . 4744 1
66 . 1 1 11 11 GLY HA3 H 1 7.31 . . . . . . . . . . . 4744 1
67 . 1 1 12 12 ASN HD22 H 1 7.709 . . . . . . . . . . . 4744 1
68 . 1 1 12 12 ASN HD21 H 1 8.319 . . . . . . . . . . . 4744 1
69 . 1 1 12 12 ASN H H 1 10.891 . . . . . . . . . . . 4744 1
70 . 1 1 12 12 ASN HA H 1 6.871 . . . . . . . . . . . 4744 1
71 . 1 1 12 12 ASN HB3 H 1 3.477 . . . . . . . . . . . 4744 1
72 . 1 1 12 12 ASN HB2 H 1 4.208 . . . . . . . . . . . 4744 1
73 . 1 1 13 13 VAL H H 1 9.866 . . . . . . . . . . . 4744 1
74 . 1 1 13 13 VAL HA H 1 6.679 . . . . . . . . . . . 4744 1
75 . 1 1 13 13 VAL HG11 H 1 3.434 . . . . . . . . . . . 4744 1
76 . 1 1 13 13 VAL HG12 H 1 3.434 . . . . . . . . . . . 4744 1
77 . 1 1 13 13 VAL HG13 H 1 3.434 . . . . . . . . . . . 4744 1
78 . 1 1 13 13 VAL HB H 1 6.035 . . . . . . . . . . . 4744 1
79 . 1 1 13 13 VAL HG21 H 1 1.003 . . . . . . . . . . . 4744 1
80 . 1 1 13 13 VAL HG22 H 1 1.003 . . . . . . . . . . . 4744 1
81 . 1 1 13 13 VAL HG23 H 1 1.003 . . . . . . . . . . . 4744 1
82 . 1 1 14 14 THR H H 1 10.363 . . . . . . . . . . . 4744 1
83 . 1 1 14 14 THR HA H 1 5.117 . . . . . . . . . . . 4744 1
84 . 1 1 14 14 THR HB H 1 4.215 . . . . . . . . . . . 4744 1
85 . 1 1 14 14 THR HG21 H 1 1.485 . . . . . . . . . . . 4744 1
86 . 1 1 14 14 THR HG22 H 1 1.485 . . . . . . . . . . . 4744 1
87 . 1 1 14 14 THR HG23 H 1 1.485 . . . . . . . . . . . 4744 1
88 . 1 1 15 15 PHE H H 1 10.229 . . . . . . . . . . . 4744 1
89 . 1 1 15 15 PHE HA H 1 5.376 . . . . . . . . . . . 4744 1
90 . 1 1 15 15 PHE HB3 H 1 3.052 . . . . . . . . . . . 4744 1
91 . 1 1 15 15 PHE HB2 H 1 3.83 . . . . . . . . . . . 4744 1
92 . 1 1 15 15 PHE HD1 H 1 5.732 . . . . . . . . . . . 4744 1
93 . 1 1 15 15 PHE HE1 H 1 6.545 . . . . . . . . . . . 4744 1
94 . 1 1 15 15 PHE HZ H 1 6.569 . . . . . . . . . . . 4744 1
95 . 1 1 16 16 ASP H H 1 11.594 . . . . . . . . . . . 4744 1
96 . 1 1 16 16 ASP HA H 1 6.799 . . . . . . . . . . . 4744 1
97 . 1 1 16 16 ASP HB2 H 1 5.068 . . . . . . . . . . . 4744 1
98 . 1 1 16 16 ASP HB3 H 1 3.305 . . . . . . . . . . . 4744 1
99 . 1 1 17 17 HIS H H 1 11.517 . . . . . . . . . . . 4744 1
100 . 1 1 17 17 HIS HA H 1 8.56 . . . . . . . . . . . 4744 1
101 . 1 1 17 17 HIS HB2 H 1 12.443 . . . . . . . . . . . 4744 1
102 . 1 1 17 17 HIS HB3 H 1 12.762 . . . . . . . . . . . 4744 1
103 . 1 1 18 18 LYS H H 1 12.464 . . . . . . . . . . . 4744 1
104 . 1 1 18 18 LYS HA H 1 6.534 . . . . . . . . . . . 4744 1
105 . 1 1 18 18 LYS HB2 H 1 4.054 . . . . . . . . . . . 4744 1
106 . 1 1 18 18 LYS HB3 H 1 3.934 . . . . . . . . . . . 4744 1
107 . 1 1 18 18 LYS HE2 H 1 3.583 . . . . . . . . . . . 4744 1
108 . 1 1 18 18 LYS HE3 H 1 3.583 . . . . . . . . . . . 4744 1
109 . 1 1 18 18 LYS HD2 H 1 2.604 . . . . . . . . . . . 4744 1
110 . 1 1 18 18 LYS HD3 H 1 2.604 . . . . . . . . . . . 4744 1
111 . 1 1 18 18 LYS HG3 H 1 2.484 . . . . . . . . . . . 4744 1
112 . 1 1 18 18 LYS HG2 H 1 2.347 . . . . . . . . . . . 4744 1
113 . 1 1 19 19 ALA H H 1 10.866 . . . . . . . . . . . 4744 1
114 . 1 1 19 19 ALA HA H 1 5.375 . . . . . . . . . . . 4744 1
115 . 1 1 19 19 ALA HB1 H 1 2.732 . . . . . . . . . . . 4744 1
116 . 1 1 19 19 ALA HB2 H 1 2.732 . . . . . . . . . . . 4744 1
117 . 1 1 19 19 ALA HB3 H 1 2.732 . . . . . . . . . . . 4744 1
118 . 1 1 20 20 HIS H H 1 12.046 . . . . . . . . . . . 4744 1
119 . 1 1 20 20 HIS HA H 1 7.842 . . . . . . . . . . . 4744 1
120 . 1 1 20 20 HIS HB3 H 1 7.113 . . . . . . . . . . . 4744 1
121 . 1 1 20 20 HIS HB2 H 1 11.418 . . . . . . . . . . . 4744 1
122 . 1 1 21 21 ALA H H 1 10.619 . . . . . . . . . . . 4744 1
123 . 1 1 21 21 ALA HA H 1 2.753 . . . . . . . . . . . 4744 1
124 . 1 1 21 21 ALA HB1 H 1 0.145 . . . . . . . . . . . 4744 1
125 . 1 1 21 21 ALA HB2 H 1 0.145 . . . . . . . . . . . 4744 1
126 . 1 1 21 21 ALA HB3 H 1 0.145 . . . . . . . . . . . 4744 1
127 . 1 1 22 22 GLU H H 1 9.087 . . . . . . . . . . . 4744 1
128 . 1 1 22 22 GLU HA H 1 3.941 . . . . . . . . . . . 4744 1
129 . 1 1 22 22 GLU HB2 H 1 2.658 . . . . . . . . . . . 4744 1
130 . 1 1 22 22 GLU HG3 H 1 2.497 . . . . . . . . . . . 4744 1
131 . 1 1 22 22 GLU HG2 H 1 2.876 . . . . . . . . . . . 4744 1
132 . 1 1 22 22 GLU HB3 H 1 2.364 . . . . . . . . . . . 4744 1
133 . 1 1 23 23 LYS H H 1 8.118 . . . . . . . . . . . 4744 1
134 . 1 1 23 23 LYS HA H 1 4.441 . . . . . . . . . . . 4744 1
135 . 1 1 23 23 LYS HD2 H 1 3.101 . . . . . . . . . . . 4744 1
136 . 1 1 23 23 LYS HB2 H 1 2.667 . . . . . . . . . . . 4744 1
137 . 1 1 23 23 LYS HB3 H 1 2.515 . . . . . . . . . . . 4744 1
138 . 1 1 23 23 LYS HG2 H 1 1.84 . . . . . . . . . . . 4744 1
139 . 1 1 23 23 LYS HD3 H 1 2.156 . . . . . . . . . . . 4744 1
140 . 1 1 23 23 LYS HG3 H 1 2.086 . . . . . . . . . . . 4744 1
141 . 1 1 24 24 LEU H H 1 8.286 . . . . . . . . . . . 4744 1
142 . 1 1 24 24 LEU HA H 1 4.325 . . . . . . . . . . . 4744 1
143 . 1 1 24 24 LEU HB2 H 1 1.391 . . . . . . . . . . . 4744 1
144 . 1 1 24 24 LEU HB3 H 1 0.897 . . . . . . . . . . . 4744 1
145 . 1 1 24 24 LEU HG H 1 2.168 . . . . . . . . . . . 4744 1
146 . 1 1 24 24 LEU HD11 H 1 0.71 . . . . . . . . . . . 4744 1
147 . 1 1 24 24 LEU HD12 H 1 0.71 . . . . . . . . . . . 4744 1
148 . 1 1 24 24 LEU HD13 H 1 0.71 . . . . . . . . . . . 4744 1
149 . 1 1 24 24 LEU HD21 H 1 0.362 . . . . . . . . . . . 4744 1
150 . 1 1 24 24 LEU HD22 H 1 0.362 . . . . . . . . . . . 4744 1
151 . 1 1 24 24 LEU HD23 H 1 0.362 . . . . . . . . . . . 4744 1
152 . 1 1 25 25 GLY H H 1 7.553 . . . . . . . . . . . 4744 1
153 . 1 1 25 25 GLY HA2 H 1 3.283 . . . . . . . . . . . 4744 1
154 . 1 1 25 25 GLY HA3 H 1 3.949 . . . . . . . . . . . 4744 1
155 . 1 1 26 26 CYS H H 1 7.332 . . . . . . . . . . . 4744 1
156 . 1 1 26 26 CYS HA H 1 1.835 . . . . . . . . . . . 4744 1
157 . 1 1 26 26 CYS HB2 H 1 2.43 . . . . . . . . . . . 4744 1
158 . 1 1 26 26 CYS HB3 H 1 1.808 . . . . . . . . . . . 4744 1
159 . 1 1 27 27 ASP H H 1 8.438 . . . . . . . . . . . 4744 1
160 . 1 1 27 27 ASP HA H 1 5.826 . . . . . . . . . . . 4744 1
161 . 1 1 27 27 ASP HB2 H 1 3.009 . . . . . . . . . . . 4744 1
162 . 1 1 27 27 ASP HB3 H 1 3.009 . . . . . . . . . . . 4744 1
163 . 1 1 28 28 ALA H H 1 7.269 . . . . . . . . . . . 4744 1
164 . 1 1 28 28 ALA HA H 1 3.843 . . . . . . . . . . . 4744 1
165 . 1 1 28 28 ALA HB1 H 1 0.687 . . . . . . . . . . . 4744 1
166 . 1 1 28 28 ALA HB2 H 1 0.687 . . . . . . . . . . . 4744 1
167 . 1 1 28 28 ALA HB3 H 1 0.687 . . . . . . . . . . . 4744 1
168 . 1 1 29 29 CYS H H 1 7.424 . . . . . . . . . . . 4744 1
169 . 1 1 29 29 CYS HA H 1 4.586 . . . . . . . . . . . 4744 1
170 . 1 1 29 29 CYS HB2 H 1 3.219 . . . . . . . . . . . 4744 1
171 . 1 1 29 29 CYS HB3 H 1 1.061 . . . . . . . . . . . 4744 1
172 . 1 1 30 30 HIS H H 1 11.649 . . . . . . . . . . . 4744 1
173 . 1 1 30 30 HIS HA H 1 9.636 . . . . . . . . . . . 4744 1
174 . 1 1 30 30 HIS HB3 H 1 14.117 . . . . . . . . . . . 4744 1
175 . 1 1 30 30 HIS HB2 H 1 9.807 . . . . . . . . . . . 4744 1
176 . 1 1 31 31 GLU H H 1 10.865 . . . . . . . . . . . 4744 1
177 . 1 1 31 31 GLU HA H 1 5.548 . . . . . . . . . . . 4744 1
178 . 1 1 31 31 GLU HB2 H 1 2.891 . . . . . . . . . . . 4744 1
179 . 1 1 31 31 GLU HB3 H 1 2.827 . . . . . . . . . . . 4744 1
180 . 1 1 32 32 GLY H H 1 9.677 . . . . . . . . . . . 4744 1
181 . 1 1 32 32 GLY HA2 H 1 4.443 . . . . . . . . . . . 4744 1
182 . 1 1 32 32 GLY HA3 H 1 4.776 . . . . . . . . . . . 4744 1
183 . 1 1 33 33 THR H H 1 9.148 . . . . . . . . . . . 4744 1
184 . 1 1 33 33 THR HB H 1 4.403 . . . . . . . . . . . 4744 1
185 . 1 1 33 33 THR HG21 H 1 1.342 . . . . . . . . . . . 4744 1
186 . 1 1 33 33 THR HG22 H 1 1.342 . . . . . . . . . . . 4744 1
187 . 1 1 33 33 THR HG23 H 1 1.342 . . . . . . . . . . . 4744 1
188 . 1 1 33 33 THR HA H 1 4.772 . . . . . . . . . . . 4744 1
189 . 1 1 34 34 PRO HD3 H 1 0.852 . . . . . . . . . . . 4744 1
190 . 1 1 34 34 PRO HA H 1 8.365 . . . . . . . . . . . 4744 1
191 . 1 1 34 34 PRO HB2 H 1 4.837 . . . . . . . . . . . 4744 1
192 . 1 1 34 34 PRO HB3 H 1 4.775 . . . . . . . . . . . 4744 1
193 . 1 1 34 34 PRO HG2 H 1 3.441 . . . . . . . . . . . 4744 1
194 . 1 1 34 34 PRO HG3 H 1 3.39 . . . . . . . . . . . 4744 1
195 . 1 1 34 34 PRO HD2 H 1 0.171 . . . . . . . . . . . 4744 1
196 . 1 1 35 35 ALA H H 1 11.433 . . . . . . . . . . . 4744 1
197 . 1 1 35 35 ALA HA H 1 4.17 . . . . . . . . . . . 4744 1
198 . 1 1 35 35 ALA HB1 H 1 1.796 . . . . . . . . . . . 4744 1
199 . 1 1 35 35 ALA HB2 H 1 1.796 . . . . . . . . . . . 4744 1
200 . 1 1 35 35 ALA HB3 H 1 1.796 . . . . . . . . . . . 4744 1
201 . 1 1 36 36 LYS H H 1 7.513 . . . . . . . . . . . 4744 1
202 . 1 1 36 36 LYS HA H 1 0.265 . . . . . . . . . . . 4744 1
203 . 1 1 36 36 LYS HB3 H 1 0.63 . . . . . . . . . . . 4744 1
204 . 1 1 36 36 LYS HG2 H 1 0.735 . . . . . . . . . . . 4744 1
205 . 1 1 36 36 LYS HG3 H 1 0.819 . . . . . . . . . . . 4744 1
206 . 1 1 36 36 LYS HE2 H 1 2.306 . . . . . . . . . . . 4744 1
207 . 1 1 36 36 LYS HE3 H 1 2.253 . . . . . . . . . . . 4744 1
208 . 1 1 36 36 LYS HD2 H 1 0.862 . . . . . . . . . . . 4744 1
209 . 1 1 36 36 LYS HD3 H 1 0.567 . . . . . . . . . . . 4744 1
210 . 1 1 37 37 ILE H H 1 1.917 . . . . . . . . . . . 4744 1
211 . 1 1 37 37 ILE HA H 1 3.099 . . . . . . . . . . . 4744 1
212 . 1 1 37 37 ILE HG12 H 1 0.95 . . . . . . . . . . . 4744 1
213 . 1 1 37 37 ILE HG13 H 1 0.867 . . . . . . . . . . . 4744 1
214 . 1 1 38 38 ALA H H 1 7.663 . . . . . . . . . . . 4744 1
215 . 1 1 38 38 ALA HA H 1 3.068 . . . . . . . . . . . 4744 1
216 . 1 1 38 38 ALA HB1 H 1 0.669 . . . . . . . . . . . 4744 1
217 . 1 1 38 38 ALA HB2 H 1 0.669 . . . . . . . . . . . 4744 1
218 . 1 1 38 38 ALA HB3 H 1 0.669 . . . . . . . . . . . 4744 1
219 . 1 1 39 39 ILE H H 1 6.978 . . . . . . . . . . . 4744 1
220 . 1 1 39 39 ILE HA H 1 2.764 . . . . . . . . . . . 4744 1
221 . 1 1 39 39 ILE HB H 1 0.426 . . . . . . . . . . . 4744 1
222 . 1 1 40 40 ASP H H 1 6.663 . . . . . . . . . . . 4744 1
223 . 1 1 40 40 ASP HA H 1 3.376 . . . . . . . . . . . 4744 1
224 . 1 1 40 40 ASP HB2 H 1 2.289 . . . . . . . . . . . 4744 1
225 . 1 1 40 40 ASP HB3 H 1 2.094 . . . . . . . . . . . 4744 1
226 . 1 1 41 41 LYS H H 1 7.359 . . . . . . . . . . . 4744 1
227 . 1 1 41 41 LYS HA H 1 0.905 . . . . . . . . . . . 4744 1
228 . 1 1 41 41 LYS HB2 H 1 1.225 . . . . . . . . . . . 4744 1
229 . 1 1 41 41 LYS HB3 H 1 1.225 . . . . . . . . . . . 4744 1
230 . 1 1 42 42 LYS HD3 H 1 2.475 . . . . . . . . . . . 4744 1
231 . 1 1 42 42 LYS HE2 H 1 3.698 . . . . . . . . . . . 4744 1
232 . 1 1 42 42 LYS H H 1 7.933 . . . . . . . . . . . 4744 1
233 . 1 1 42 42 LYS HA H 1 6.235 . . . . . . . . . . . 4744 1
234 . 1 1 42 42 LYS HD2 H 1 3.375 . . . . . . . . . . . 4744 1
235 . 1 1 42 42 LYS HB2 H 1 2.449 . . . . . . . . . . . 4744 1
236 . 1 1 42 42 LYS HB3 H 1 2.449 . . . . . . . . . . . 4744 1
237 . 1 1 42 42 LYS HG2 H 1 2.211 . . . . . . . . . . . 4744 1
238 . 1 1 42 42 LYS HG3 H 1 2.211 . . . . . . . . . . . 4744 1
239 . 1 1 43 43 SER H H 1 8.629 . . . . . . . . . . . 4744 1
240 . 1 1 43 43 SER HA H 1 4.602 . . . . . . . . . . . 4744 1
241 . 1 1 43 43 SER HB2 H 1 3.658 . . . . . . . . . . . 4744 1
242 . 1 1 43 43 SER HB3 H 1 3.334 . . . . . . . . . . . 4744 1
243 . 1 1 44 44 ALA H H 1 8.758 . . . . . . . . . . . 4744 1
244 . 1 1 44 44 ALA HA H 1 2.308 . . . . . . . . . . . 4744 1
245 . 1 1 45 45 HIS H H 1 11.412 . . . . . . . . . . . 4744 1
246 . 1 1 45 45 HIS HA H 1 8.317 . . . . . . . . . . . 4744 1
247 . 1 1 45 45 HIS HB2 H 1 16.304 . . . . . . . . . . . 4744 1
248 . 1 1 45 45 HIS HB3 H 1 19.776 . . . . . . . . . . . 4744 1
249 . 1 1 46 46 LYS H H 1 8.833 . . . . . . . . . . . 4744 1
250 . 1 1 46 46 LYS HG2 H 1 2.473 . . . . . . . . . . . 4744 1
251 . 1 1 46 46 LYS HG3 H 1 2.314 . . . . . . . . . . . 4744 1
252 . 1 1 46 46 LYS HA H 1 5.215 . . . . . . . . . . . 4744 1
253 . 1 1 46 46 LYS HD2 H 1 3.723 . . . . . . . . . . . 4744 1
254 . 1 1 46 46 LYS HB2 H 1 2.892 . . . . . . . . . . . 4744 1
255 . 1 1 46 46 LYS HB3 H 1 2.68 . . . . . . . . . . . 4744 1
256 . 1 1 47 47 ASP H H 1 8.339 . . . . . . . . . . . 4744 1
257 . 1 1 47 47 ASP HA H 1 3.816 . . . . . . . . . . . 4744 1
258 . 1 1 47 47 ASP HB2 H 1 2.357 . . . . . . . . . . . 4744 1
259 . 1 1 47 47 ASP HB3 H 1 2.294 . . . . . . . . . . . 4744 1
260 . 1 1 48 48 ALA H H 1 7.706 . . . . . . . . . . . 4744 1
261 . 1 1 48 48 ALA HA H 1 2.251 . . . . . . . . . . . 4744 1
262 . 1 1 49 49 CYS H H 1 7.707 . . . . . . . . . . . 4744 1
263 . 1 1 49 49 CYS HA H 1 4.928 . . . . . . . . . . . 4744 1
264 . 1 1 49 49 CYS HB2 H 1 3.053 . . . . . . . . . . . 4744 1
265 . 1 1 49 49 CYS HB3 H 1 3.821 . . . . . . . . . . . 4744 1
266 . 1 1 50 50 LYS H H 1 7.042 . . . . . . . . . . . 4744 1
267 . 1 1 50 50 LYS HA H 1 4.977 . . . . . . . . . . . 4744 1
268 . 1 1 50 50 LYS HB2 H 1 1.91 . . . . . . . . . . . 4744 1
269 . 1 1 50 50 LYS HB3 H 1 2.597 . . . . . . . . . . . 4744 1
270 . 1 1 50 50 LYS HG3 H 1 1.463 . . . . . . . . . . . 4744 1
271 . 1 1 50 50 LYS HD2 H 1 1.797 . . . . . . . . . . . 4744 1
272 . 1 1 50 50 LYS HG2 H 1 2.304 . . . . . . . . . . . 4744 1
273 . 1 1 50 50 LYS HD3 H 1 1.718 . . . . . . . . . . . 4744 1
274 . 1 1 51 51 THR H H 1 8.663 . . . . . . . . . . . 4744 1
275 . 1 1 51 51 THR HA H 1 3.957 . . . . . . . . . . . 4744 1
276 . 1 1 51 51 THR HB H 1 3.732 . . . . . . . . . . . 4744 1
277 . 1 1 51 51 THR HG21 H 1 1.104 . . . . . . . . . . . 4744 1
278 . 1 1 51 51 THR HG22 H 1 1.104 . . . . . . . . . . . 4744 1
279 . 1 1 51 51 THR HG23 H 1 1.104 . . . . . . . . . . . 4744 1
280 . 1 1 52 52 CYS H H 1 7.219 . . . . . . . . . . . 4744 1
281 . 1 1 52 52 CYS HA H 1 3.743 . . . . . . . . . . . 4744 1
282 . 1 1 52 52 CYS HB2 H 1 1.144 . . . . . . . . . . . 4744 1
283 . 1 1 53 53 HIS H H 1 8.768 . . . . . . . . . . . 4744 1
284 . 1 1 53 53 HIS HB3 H 1 15.395 . . . . . . . . . . . 4744 1
285 . 1 1 53 53 HIS HB2 H 1 45.897 . . . . . . . . . . . 4744 1
286 . 1 1 54 54 LYS H H 1 8.702 . . . . . . . . . . . 4744 1
287 . 1 1 54 54 LYS HA H 1 4.624 . . . . . . . . . . . 4744 1
288 . 1 1 54 54 LYS HB2 H 1 2.357 . . . . . . . . . . . 4744 1
289 . 1 1 54 54 LYS HB3 H 1 2.296 . . . . . . . . . . . 4744 1
290 . 1 1 54 54 LYS HG2 H 1 2.106 . . . . . . . . . . . 4744 1
291 . 1 1 54 54 LYS HG3 H 1 1.974 . . . . . . . . . . . 4744 1
292 . 1 1 54 54 LYS HD2 H 1 2.191 . . . . . . . . . . . 4744 1
293 . 1 1 54 54 LYS HD3 H 1 2.006 . . . . . . . . . . . 4744 1
294 . 1 1 55 55 SER H H 1 8.016 . . . . . . . . . . . 4744 1
295 . 1 1 55 55 SER HA H 1 4.793 . . . . . . . . . . . 4744 1
296 . 1 1 55 55 SER HB3 H 1 3.998 . . . . . . . . . . . 4744 1
297 . 1 1 55 55 SER HB2 H 1 3.745 . . . . . . . . . . . 4744 1
298 . 1 1 56 56 ASN HD22 H 1 6.089 . . . . . . . . . . . 4744 1
299 . 1 1 56 56 ASN HD21 H 1 7.425 . . . . . . . . . . . 4744 1
300 . 1 1 56 56 ASN H H 1 7.967 . . . . . . . . . . . 4744 1
301 . 1 1 56 56 ASN HA H 1 4.942 . . . . . . . . . . . 4744 1
302 . 1 1 56 56 ASN HB2 H 1 2.864 . . . . . . . . . . . 4744 1
303 . 1 1 56 56 ASN HB3 H 1 2.843 . . . . . . . . . . . 4744 1
304 . 1 1 57 57 ASN H H 1 8.474 . . . . . . . . . . . 4744 1
305 . 1 1 57 57 ASN HA H 1 4.649 . . . . . . . . . . . 4744 1
306 . 1 1 57 57 ASN HB3 H 1 2.24 . . . . . . . . . . . 4744 1
307 . 1 1 57 57 ASN HB2 H 1 2.427 . . . . . . . . . . . 4744 1
308 . 1 1 57 57 ASN HD22 H 1 6.581 . . . . . . . . . . . 4744 1
309 . 1 1 57 57 ASN HD21 H 1 7.155 . . . . . . . . . . . 4744 1
310 . 1 1 58 58 GLY H H 1 9.25 . . . . . . . . . . . 4744 1
311 . 1 1 58 58 GLY HA2 H 1 5.031 . . . . . . . . . . . 4744 1
312 . 1 1 59 59 PRO HA H 1 4.559 . . . . . . . . . . . 4744 1
313 . 1 1 59 59 PRO HB3 H 1 1.307 . . . . . . . . . . . 4744 1
314 . 1 1 59 59 PRO HB2 H 1 1.221 . . . . . . . . . . . 4744 1
315 . 1 1 59 59 PRO HG2 H 1 0.125 . . . . . . . . . . . 4744 1
316 . 1 1 59 59 PRO HG3 H 1 0.125 . . . . . . . . . . . 4744 1
317 . 1 1 60 60 THR H H 1 9.037 . . . . . . . . . . . 4744 1
318 . 1 1 60 60 THR HA H 1 4.49 . . . . . . . . . . . 4744 1
319 . 1 1 60 60 THR HB H 1 1.978 . . . . . . . . . . . 4744 1
320 . 1 1 61 61 LYS H H 1 7.64 . . . . . . . . . . . 4744 1
321 . 1 1 61 61 LYS HA H 1 3.862 . . . . . . . . . . . 4744 1
322 . 1 1 61 61 LYS HB2 H 1 1.48 . . . . . . . . . . . 4744 1
323 . 1 1 61 61 LYS HB3 H 1 1.42 . . . . . . . . . . . 4744 1
324 . 1 1 61 61 LYS HG2 H 1 1.27 . . . . . . . . . . . 4744 1
325 . 1 1 61 61 LYS HG3 H 1 1.18 . . . . . . . . . . . 4744 1
326 . 1 1 61 61 LYS HD2 H 1 2.791 . . . . . . . . . . . 4744 1
327 . 1 1 61 61 LYS HD3 H 1 2.791 . . . . . . . . . . . 4744 1
328 . 1 1 62 62 CYS H H 1 7.086 . . . . . . . . . . . 4744 1
329 . 1 1 62 62 CYS HA H 1 1.829 . . . . . . . . . . . 4744 1
330 . 1 1 62 62 CYS HB2 H 1 0.204 . . . . . . . . . . . 4744 1
331 . 1 1 63 63 GLY H H 1 8.621 . . . . . . . . . . . 4744 1
332 . 1 1 63 63 GLY HA3 H 1 3.916 . . . . . . . . . . . 4744 1
333 . 1 1 63 63 GLY HA2 H 1 5.458 . . . . . . . . . . . 4744 1
334 . 1 1 64 64 GLY H H 1 7.308 . . . . . . . . . . . 4744 1
335 . 1 1 64 64 GLY HA3 H 1 2.968 . . . . . . . . . . . 4744 1
336 . 1 1 64 64 GLY HA2 H 1 3.698 . . . . . . . . . . . 4744 1
337 . 1 1 65 65 CYS H H 1 6.299 . . . . . . . . . . . 4744 1
338 . 1 1 65 65 CYS HA H 1 4.972 . . . . . . . . . . . 4744 1
339 . 1 1 65 65 CYS HB2 H 1 0.757 . . . . . . . . . . . 4744 1
340 . 1 1 65 65 CYS HB3 H 1 2.452 . . . . . . . . . . . 4744 1
341 . 1 1 67 67 ILE H H 1 10.596 . . . . . . . . . . . 4744 1
342 . 1 1 67 67 ILE HA H 1 5.477 . . . . . . . . . . . 4744 1
343 . 1 1 67 67 ILE HB H 1 3.054 . . . . . . . . . . . 4744 1
344 . 1 1 67 67 ILE HG21 H 1 1.544 . . . . . . . . . . . 4744 1
345 . 1 1 67 67 ILE HG22 H 1 1.544 . . . . . . . . . . . 4744 1
346 . 1 1 67 67 ILE HG23 H 1 1.544 . . . . . . . . . . . 4744 1
347 . 1 1 67 67 ILE HG13 H 1 2.29 . . . . . . . . . . . 4744 1
348 . 1 1 67 67 ILE HG12 H 1 2.213 . . . . . . . . . . . 4744 1
349 . 1 1 67 67 ILE HD11 H 1 1.173 . . . . . . . . . . . 4744 1
350 . 1 1 67 67 ILE HD12 H 1 1.173 . . . . . . . . . . . 4744 1
351 . 1 1 67 67 ILE HD13 H 1 1.173 . . . . . . . . . . . 4744 1
352 . 1 1 68 68 LYS H H 1 9.089 . . . . . . . . . . . 4744 1
353 . 1 1 68 68 LYS HA H 1 5.093 . . . . . . . . . . . 4744 1
354 . 1 1 68 68 LYS HG2 H 1 3.459 . . . . . . . . . . . 4744 1
355 . 1 1 68 68 LYS HB2 H 1 2.496 . . . . . . . . . . . 4744 1
356 . 1 1 68 68 LYS HB3 H 1 2.196 . . . . . . . . . . . 4744 1
357 . 1 1 68 68 LYS HG3 H 1 2.253 . . . . . . . . . . . 4744 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_shift_set_2
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode shift_set_2
_Assigned_chem_shift_list.Entry_ID 4744
_Assigned_chem_shift_list.ID 2
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $Ex-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 . 4744 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 1HAA H 1 12.378 . . . . . . . . . . . 4744 2
2 . 2 2 1 1 HEC 2HAA H 1 6.802 . . . . . . . . . . . 4744 2
3 . 2 2 1 1 HEC 1HBA H 1 1.022 . . . . . . . . . . . 4744 2
4 . 2 2 1 1 HEC 2HBA H 1 0.266 . . . . . . . . . . . 4744 2
5 . 2 2 1 1 HEC HMA H 1 24.528 . . . . . . . . . . . 4744 2
6 . 2 2 1 1 HEC HHD H 1 4.703 . . . . . . . . . . . 4744 2
7 . 2 2 1 1 HEC HMB H 1 8.64 . . . . . . . . . . . 4744 2
8 . 2 2 1 1 HEC HHA H 1 1.144 . . . . . . . . . . . 4744 2
9 . 2 2 1 1 HEC HAB H 1 -1.755 . . . . . . . . . . . 4744 2
10 . 2 2 1 1 HEC HBB H 1 -0.711 . . . . . . . . . . . 4744 2
11 . 2 2 1 1 HEC HHB H 1 0.072 . . . . . . . . . . . 4744 2
12 . 2 2 1 1 HEC HBC H 1 -1.805 . . . . . . . . . . . 4744 2
13 . 2 2 1 1 HEC HAC H 1 -2.315 . . . . . . . . . . . 4744 2
14 . 2 2 1 1 HEC HHC H 1 -1.804 . . . . . . . . . . . 4744 2
15 . 2 2 1 1 HEC HMD H 1 9.227 . . . . . . . . . . . 4744 2
16 . 2 2 1 1 HEC 2HAD H 1 1.765 . . . . . . . . . . . 4744 2
17 . 2 2 1 1 HEC 1HAD H 1 1.442 . . . . . . . . . . . 4744 2
18 . 2 2 1 1 HEC 1HBD H 1 0.062 . . . . . . . . . . . 4744 2
19 . 2 2 1 1 HEC 2HBD H 1 0.108 . . . . . . . . . . . 4744 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_shift_set_3
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode shift_set_3
_Assigned_chem_shift_list.Entry_ID 4744
_Assigned_chem_shift_list.ID 3
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $Ex-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 . 4744 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 1HAA H 1 4.561 . . . . . . . . . . . 4744 3
2 . 3 2 1 1 HEC 2HAA H 1 3.119 . . . . . . . . . . . 4744 3
3 . 3 2 1 1 HEC 1HBA H 1 -1.215 . . . . . . . . . . . 4744 3
4 . 3 2 1 1 HEC 2HBA H 1 -1.383 . . . . . . . . . . . 4744 3
5 . 3 2 1 1 HEC HMA H 1 -0.814 . . . . . . . . . . . 4744 3
6 . 3 2 1 1 HEC HMB H 1 14.633 . . . . . . . . . . . 4744 3
7 . 3 2 1 1 HEC HMC H 1 14.289 . . . . . . . . . . . 4744 3
8 . 3 2 1 1 HEC HBB H 1 -1.382 . . . . . . . . . . . 4744 3
9 . 3 2 1 1 HEC HAB H 1 -1.721 . . . . . . . . . . . 4744 3
10 . 3 2 1 1 HEC HHA H 1 8.822 . . . . . . . . . . . 4744 3
11 . 3 2 1 1 HEC HHB H 1 -1.453 . . . . . . . . . . . 4744 3
12 . 3 2 1 1 HEC HBC H 1 -0.83 . . . . . . . . . . . 4744 3
13 . 3 2 1 1 HEC HAC H 1 -0.54 . . . . . . . . . . . 4744 3
14 . 3 2 1 1 HEC HMD H 1 18.037 . . . . . . . . . . . 4744 3
15 . 3 2 1 1 HEC 1HAD H 1 17.92 . . . . . . . . . . . 4744 3
16 . 3 2 1 1 HEC 2HAD H 1 17.683 . . . . . . . . . . . 4744 3
17 . 3 2 1 1 HEC 1HBD H 1 -1.446 . . . . . . . . . . . 4744 3
18 . 3 2 1 1 HEC 2HBD H 1 -1.095 . . . . . . . . . . . 4744 3
19 . 3 2 1 1 HEC HHC H 1 10.26 . . . . . . . . . . . 4744 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_shift_set_4
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode shift_set_4
_Assigned_chem_shift_list.Entry_ID 4744
_Assigned_chem_shift_list.ID 4
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $Ex-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 . 4744 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 HMA H 1 11.76 . . . . . . . . . . . 4744 4
2 . 4 2 1 1 HEC HMB H 1 17.031 . . . . . . . . . . . 4744 4
3 . 4 2 1 1 HEC HMC H 1 8.843 . . . . . . . . . . . 4744 4
4 . 4 2 1 1 HEC HHA H 1 -0.676 . . . . . . . . . . . 4744 4
5 . 4 2 1 1 HEC HBB H 1 2.212 . . . . . . . . . . . 4744 4
6 . 4 2 1 1 HEC HAB H 1 0.596 . . . . . . . . . . . 4744 4
7 . 4 2 1 1 HEC HHB H 1 1.793 . . . . . . . . . . . 4744 4
8 . 4 2 1 1 HEC HAC H 1 -0.555 . . . . . . . . . . . 4744 4
9 . 4 2 1 1 HEC 1HAA H 1 0.823 . . . . . . . . . . . 4744 4
10 . 4 2 1 1 HEC 2HAA H 1 3.188 . . . . . . . . . . . 4744 4
11 . 4 2 1 1 HEC 1HBA H 1 -0.863 . . . . . . . . . . . 4744 4
12 . 4 2 1 1 HEC 2HBA H 1 -1.125 . . . . . . . . . . . 4744 4
13 . 4 2 1 1 HEC HHD H 1 1.868 . . . . . . . . . . . 4744 4
14 . 4 2 1 1 HEC HA H 1 10.298 . . . . . . . . . . . 4744 4
15 . 4 2 1 1 HEC HB2 H 1 9.61 . . . . . . . . . . . 4744 4
16 . 4 2 1 1 HEC HB3 H 1 11.494 . . . . . . . . . . . 4744 4
17 . 4 2 1 1 HEC 1HAD H 1 7.178 . . . . . . . . . . . 4744 4
18 . 4 2 1 1 HEC 2HAD H 1 6.417 . . . . . . . . . . . 4744 4
19 . 4 2 1 1 HEC 1HBD H 1 -0.447 . . . . . . . . . . . 4744 4
20 . 4 2 1 1 HEC 2HBD H 1 -1.147 . . . . . . . . . . . 4744 4
21 . 4 2 1 1 HEC HMD H 1 20.169 . . . . . . . . . . . 4744 4
stop_
save_