###################################
# 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 5795
_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 DQF-COSY . . . 5795 1
2 TOCSY . . . 5795 1
3 NOESY . . . 5795 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 PCA HA H 1 3.537 0.002 . 1 . . . . . . . . 5795 1
2 . 1 1 1 1 PCA HB2 H 1 2.519 0.001 . 2 . . . . . . . . 5795 1
3 . 1 1 1 1 PCA HB3 H 1 2.070 0.005 . 2 . . . . . . . . 5795 1
4 . 1 1 1 1 PCA HG2 H 1 2.481 0.003 . 2 . . . . . . . . 5795 1
5 . 1 1 1 1 PCA H H 1 6.663 0.002 . 1 . . . . . . . . 5795 1
6 . 1 1 2 2 THR HA H 1 4.734 0.001 . 1 . . . . . . . . 5795 1
7 . 1 1 2 2 THR HB H 1 4.635 0.002 . 1 . . . . . . . . 5795 1
8 . 1 1 2 2 THR HG21 H 1 1.133 0.003 . 1 . . . . . . . . 5795 1
9 . 1 1 2 2 THR HG22 H 1 1.133 0.003 . 1 . . . . . . . . 5795 1
10 . 1 1 2 2 THR HG23 H 1 1.133 0.003 . 1 . . . . . . . . 5795 1
11 . 1 1 2 2 THR H H 1 8.152 0.002 . 1 . . . . . . . . 5795 1
12 . 1 1 3 3 CYS HA H 1 4.217 0.002 . 1 . . . . . . . . 5795 1
13 . 1 1 3 3 CYS HB2 H 1 2.969 0.003 . 2 . . . . . . . . 5795 1
14 . 1 1 3 3 CYS H H 1 8.522 0.002 . 1 . . . . . . . . 5795 1
15 . 1 1 4 4 ALA HA H 1 4.443 0.002 . 1 . . . . . . . . 5795 1
16 . 1 1 4 4 ALA HB1 H 1 1.399 0.002 . 1 . . . . . . . . 5795 1
17 . 1 1 4 4 ALA HB2 H 1 1.399 0.002 . 1 . . . . . . . . 5795 1
18 . 1 1 4 4 ALA HB3 H 1 1.399 0.002 . 1 . . . . . . . . 5795 1
19 . 1 1 4 4 ALA H H 1 7.895 0.001 . 1 . . . . . . . . 5795 1
20 . 1 1 5 5 SER HA H 1 4.310 0.001 . 1 . . . . . . . . 5795 1
21 . 1 1 5 5 SER HB2 H 1 4.033 0.001 . 2 . . . . . . . . 5795 1
22 . 1 1 5 5 SER H H 1 7.718 0.001 . 1 . . . . . . . . 5795 1
23 . 1 1 6 6 ARG HA H 1 4.648 0.002 . 1 . . . . . . . . 5795 1
24 . 1 1 6 6 ARG HB2 H 1 2.237 0.003 . 2 . . . . . . . . 5795 1
25 . 1 1 6 6 ARG HB3 H 1 1.469 0.002 . 2 . . . . . . . . 5795 1
26 . 1 1 6 6 ARG HD2 H 1 3.295 0.005 . 2 . . . . . . . . 5795 1
27 . 1 1 6 6 ARG HD3 H 1 3.211 0.001 . 2 . . . . . . . . 5795 1
28 . 1 1 6 6 ARG HE H 1 7.204 0.003 . 1 . . . . . . . . 5795 1
29 . 1 1 6 6 ARG HG2 H 1 1.618 0.003 . 2 . . . . . . . . 5795 1
30 . 1 1 6 6 ARG H H 1 7.796 0.003 . 1 . . . . . . . . 5795 1
31 . 1 1 7 7 CYS HA H 1 4.289 0.002 . 1 . . . . . . . . 5795 1
32 . 1 1 7 7 CYS HB2 H 1 3.384 0.001 . 2 . . . . . . . . 5795 1
33 . 1 1 7 7 CYS HB3 H 1 2.772 0.003 . 2 . . . . . . . . 5795 1
34 . 1 1 7 7 CYS H H 1 7.303 0.002 . 1 . . . . . . . . 5795 1
35 . 1 1 8 8 PRO HA H 1 4.495 0.002 . 1 . . . . . . . . 5795 1
36 . 1 1 8 8 PRO HB2 H 1 2.442 0.004 . 2 . . . . . . . . 5795 1
37 . 1 1 8 8 PRO HB3 H 1 2.350 0.004 . 2 . . . . . . . . 5795 1
38 . 1 1 8 8 PRO HD2 H 1 3.634 0.003 . 2 . . . . . . . . 5795 1
39 . 1 1 8 8 PRO HD3 H 1 3.541 0.000 . 2 . . . . . . . . 5795 1
40 . 1 1 8 8 PRO HG2 H 1 2.029 0.001 . 2 . . . . . . . . 5795 1
41 . 1 1 8 8 PRO HG3 H 1 1.761 0.002 . 2 . . . . . . . . 5795 1
42 . 1 1 9 9 ARG HA H 1 5.113 0.002 . 1 . . . . . . . . 5795 1
43 . 1 1 9 9 ARG HB2 H 1 1.959 0.002 . 2 . . . . . . . . 5795 1
44 . 1 1 9 9 ARG HB3 H 1 1.514 0.001 . 2 . . . . . . . . 5795 1
45 . 1 1 9 9 ARG HD2 H 1 3.205 0.002 . 2 . . . . . . . . 5795 1
46 . 1 1 9 9 ARG HE H 1 7.215 0.003 . 1 . . . . . . . . 5795 1
47 . 1 1 9 9 ARG HG2 H 1 1.461 0.000 . 2 . . . . . . . . 5795 1
48 . 1 1 9 9 ARG H H 1 8.273 0.001 . 1 . . . . . . . . 5795 1
49 . 1 1 10 10 PRO HA H 1 4.505 0.002 . 1 . . . . . . . . 5795 1
50 . 1 1 10 10 PRO HB2 H 1 2.331 0.002 . 2 . . . . . . . . 5795 1
51 . 1 1 10 10 PRO HB3 H 1 1.843 0.002 . 2 . . . . . . . . 5795 1
52 . 1 1 10 10 PRO HD2 H 1 4.073 0.002 . 2 . . . . . . . . 5795 1
53 . 1 1 10 10 PRO HD3 H 1 3.541 0.003 . 2 . . . . . . . . 5795 1
54 . 1 1 10 10 PRO HG2 H 1 2.149 0.003 . 2 . . . . . . . . 5795 1
55 . 1 1 10 10 PRO HG3 H 1 1.760 0.002 . 2 . . . . . . . . 5795 1
56 . 1 1 11 11 CYS HA H 1 5.067 0.003 . 1 . . . . . . . . 5795 1
57 . 1 1 11 11 CYS HB2 H 1 3.150 0.002 . 2 . . . . . . . . 5795 1
58 . 1 1 11 11 CYS HB3 H 1 2.574 0.003 . 2 . . . . . . . . 5795 1
59 . 1 1 11 11 CYS H H 1 9.247 0.004 . 1 . . . . . . . . 5795 1
60 . 1 1 12 12 ASN HA H 1 4.488 0.002 . 1 . . . . . . . . 5795 1
61 . 1 1 12 12 ASN HB2 H 1 2.898 0.003 . 2 . . . . . . . . 5795 1
62 . 1 1 12 12 ASN HB3 H 1 2.510 0.001 . 2 . . . . . . . . 5795 1
63 . 1 1 12 12 ASN HD21 H 1 7.579 0.000 . 2 . . . . . . . . 5795 1
64 . 1 1 12 12 ASN HD22 H 1 7.000 0.002 . 2 . . . . . . . . 5795 1
65 . 1 1 12 12 ASN H H 1 8.870 0.001 . 1 . . . . . . . . 5795 1
66 . 1 1 13 13 ALA HA H 1 3.902 0.001 . 1 . . . . . . . . 5795 1
67 . 1 1 13 13 ALA HB1 H 1 1.349 0.001 . 1 . . . . . . . . 5795 1
68 . 1 1 13 13 ALA HB2 H 1 1.349 0.001 . 1 . . . . . . . . 5795 1
69 . 1 1 13 13 ALA HB3 H 1 1.349 0.001 . 1 . . . . . . . . 5795 1
70 . 1 1 13 13 ALA H H 1 8.202 0.002 . 1 . . . . . . . . 5795 1
71 . 1 1 14 14 GLY HA2 H 1 4.265 0.003 . 2 . . . . . . . . 5795 1
72 . 1 1 14 14 GLY HA3 H 1 3.666 0.001 . 2 . . . . . . . . 5795 1
73 . 1 1 14 14 GLY H H 1 9.290 0.002 . 1 . . . . . . . . 5795 1
74 . 1 1 15 15 LEU HA H 1 4.605 0.001 . 1 . . . . . . . . 5795 1
75 . 1 1 15 15 LEU HB2 H 1 1.869 0.002 . 2 . . . . . . . . 5795 1
76 . 1 1 15 15 LEU HB3 H 1 1.245 0.003 . 2 . . . . . . . . 5795 1
77 . 1 1 15 15 LEU HD11 H 1 0.725 0.003 . 2 . . . . . . . . 5795 1
78 . 1 1 15 15 LEU HD12 H 1 0.725 0.003 . 2 . . . . . . . . 5795 1
79 . 1 1 15 15 LEU HD13 H 1 0.725 0.003 . 2 . . . . . . . . 5795 1
80 . 1 1 15 15 LEU HD21 H 1 0.604 0.003 . 2 . . . . . . . . 5795 1
81 . 1 1 15 15 LEU HD22 H 1 0.604 0.003 . 2 . . . . . . . . 5795 1
82 . 1 1 15 15 LEU HD23 H 1 0.604 0.003 . 2 . . . . . . . . 5795 1
83 . 1 1 15 15 LEU HG H 1 1.341 0.002 . 1 . . . . . . . . 5795 1
84 . 1 1 15 15 LEU H H 1 7.898 0.003 . 1 . . . . . . . . 5795 1
85 . 1 1 16 16 CYS HA H 1 5.187 0.001 . 1 . . . . . . . . 5795 1
86 . 1 1 16 16 CYS HB2 H 1 4.161 0.003 . 2 . . . . . . . . 5795 1
87 . 1 1 16 16 CYS HB3 H 1 2.346 0.004 . 2 . . . . . . . . 5795 1
88 . 1 1 16 16 CYS H H 1 9.003 0.002 . 1 . . . . . . . . 5795 1
89 . 1 1 17 17 CYS HA H 1 5.110 0.002 . 1 . . . . . . . . 5795 1
90 . 1 1 17 17 CYS HB2 H 1 2.950 0.004 . 2 . . . . . . . . 5795 1
91 . 1 1 17 17 CYS HB3 H 1 2.885 0.003 . 2 . . . . . . . . 5795 1
92 . 1 1 17 17 CYS H H 1 7.754 0.004 . 1 . . . . . . . . 5795 1
93 . 1 1 18 18 SER HA H 1 5.415 0.002 . 1 . . . . . . . . 5795 1
94 . 1 1 18 18 SER HB2 H 1 4.650 0.002 . 2 . . . . . . . . 5795 1
95 . 1 1 18 18 SER HB3 H 1 4.532 0.002 . 2 . . . . . . . . 5795 1
96 . 1 1 18 18 SER H H 1 9.637 0.002 . 1 . . . . . . . . 5795 1
97 . 1 1 19 19 ILE HA H 1 3.914 0.002 . 1 . . . . . . . . 5795 1
98 . 1 1 19 19 ILE HB H 1 1.717 0.003 . 1 . . . . . . . . 5795 1
99 . 1 1 19 19 ILE HD11 H 1 0.677 0.006 . 1 . . . . . . . . 5795 1
100 . 1 1 19 19 ILE HD12 H 1 0.677 0.006 . 1 . . . . . . . . 5795 1
101 . 1 1 19 19 ILE HD13 H 1 0.677 0.006 . 1 . . . . . . . . 5795 1
102 . 1 1 19 19 ILE HG12 H 1 0.847 0.006 . 2 . . . . . . . . 5795 1
103 . 1 1 19 19 ILE HG13 H 1 0.261 0.002 . 2 . . . . . . . . 5795 1
104 . 1 1 19 19 ILE HG21 H 1 0.598 0.002 . 1 . . . . . . . . 5795 1
105 . 1 1 19 19 ILE HG22 H 1 0.598 0.002 . 1 . . . . . . . . 5795 1
106 . 1 1 19 19 ILE HG23 H 1 0.598 0.002 . 1 . . . . . . . . 5795 1
107 . 1 1 19 19 ILE H H 1 8.581 0.001 . 1 . . . . . . . . 5795 1
108 . 1 1 20 20 TYR HA H 1 4.715 0.003 . 1 . . . . . . . . 5795 1
109 . 1 1 20 20 TYR HB2 H 1 3.617 0.001 . 2 . . . . . . . . 5795 1
110 . 1 1 20 20 TYR HB3 H 1 2.902 0.003 . 2 . . . . . . . . 5795 1
111 . 1 1 20 20 TYR HD1 H 1 7.216 0.002 . 1 . . . . . . . . 5795 1
112 . 1 1 20 20 TYR HE1 H 1 6.863 0.003 . 1 . . . . . . . . 5795 1
113 . 1 1 20 20 TYR H H 1 7.545 0.003 . 1 . . . . . . . . 5795 1
114 . 1 1 21 21 GLY HA2 H 1 4.252 0.003 . 2 . . . . . . . . 5795 1
115 . 1 1 21 21 GLY HA3 H 1 3.855 0.001 . 2 . . . . . . . . 5795 1
116 . 1 1 21 21 GLY H H 1 8.058 0.003 . 1 . . . . . . . . 5795 1
117 . 1 1 22 22 TYR HA H 1 4.904 0.005 . 1 . . . . . . . . 5795 1
118 . 1 1 22 22 TYR HB2 H 1 3.330 0.002 . 2 . . . . . . . . 5795 1
119 . 1 1 22 22 TYR HB3 H 1 3.040 0.000 . 2 . . . . . . . . 5795 1
120 . 1 1 22 22 TYR HD1 H 1 7.068 0.003 . 1 . . . . . . . . 5795 1
121 . 1 1 22 22 TYR HE1 H 1 6.848 0.002 . 1 . . . . . . . . 5795 1
122 . 1 1 22 22 TYR H H 1 7.542 0.003 . 1 . . . . . . . . 5795 1
123 . 1 1 23 23 CYS HA H 1 5.853 0.003 . 1 . . . . . . . . 5795 1
124 . 1 1 23 23 CYS HB2 H 1 3.016 0.006 . 2 . . . . . . . . 5795 1
125 . 1 1 23 23 CYS HB3 H 1 2.704 0.002 . 2 . . . . . . . . 5795 1
126 . 1 1 23 23 CYS H H 1 8.844 0.001 . 1 . . . . . . . . 5795 1
127 . 1 1 24 24 GLY HA2 H 1 3.589 0.003 . 2 . . . . . . . . 5795 1
128 . 1 1 24 24 GLY HA3 H 1 1.740 0.002 . 2 . . . . . . . . 5795 1
129 . 1 1 24 24 GLY H H 1 8.806 0.001 . 1 . . . . . . . . 5795 1
130 . 1 1 25 25 SER HA H 1 5.105 0.003 . 1 . . . . . . . . 5795 1
131 . 1 1 25 25 SER HB2 H 1 3.842 0.003 . 2 . . . . . . . . 5795 1
132 . 1 1 25 25 SER HB3 H 1 3.724 0.002 . 2 . . . . . . . . 5795 1
133 . 1 1 25 25 SER H H 1 8.075 0.002 . 1 . . . . . . . . 5795 1
134 . 1 1 26 26 GLY HA2 H 1 4.589 0.003 . 2 . . . . . . . . 5795 1
135 . 1 1 26 26 GLY HA3 H 1 3.899 0.002 . 2 . . . . . . . . 5795 1
136 . 1 1 26 26 GLY H H 1 8.192 0.002 . 1 . . . . . . . . 5795 1
137 . 1 1 27 27 ALA HA H 1 3.984 0.003 . 1 . . . . . . . . 5795 1
138 . 1 1 27 27 ALA HB1 H 1 1.470 0.003 . 1 . . . . . . . . 5795 1
139 . 1 1 27 27 ALA HB2 H 1 1.470 0.003 . 1 . . . . . . . . 5795 1
140 . 1 1 27 27 ALA HB3 H 1 1.470 0.003 . 1 . . . . . . . . 5795 1
141 . 1 1 27 27 ALA H H 1 8.814 0.002 . 1 . . . . . . . . 5795 1
142 . 1 1 28 28 ALA HA H 1 4.017 0.002 . 1 . . . . . . . . 5795 1
143 . 1 1 28 28 ALA HB1 H 1 1.227 0.002 . 1 . . . . . . . . 5795 1
144 . 1 1 28 28 ALA HB2 H 1 1.227 0.002 . 1 . . . . . . . . 5795 1
145 . 1 1 28 28 ALA HB3 H 1 1.227 0.002 . 1 . . . . . . . . 5795 1
146 . 1 1 28 28 ALA H H 1 8.717 0.001 . 1 . . . . . . . . 5795 1
147 . 1 1 29 29 TYR HA H 1 4.273 0.003 . 1 . . . . . . . . 5795 1
148 . 1 1 29 29 TYR HB2 H 1 2.945 0.004 . 2 . . . . . . . . 5795 1
149 . 1 1 29 29 TYR HB3 H 1 2.650 0.003 . 2 . . . . . . . . 5795 1
150 . 1 1 29 29 TYR HD1 H 1 7.167 0.002 . 1 . . . . . . . . 5795 1
151 . 1 1 29 29 TYR HE1 H 1 6.756 0.003 . 1 . . . . . . . . 5795 1
152 . 1 1 29 29 TYR H H 1 7.486 0.004 . 1 . . . . . . . . 5795 1
153 . 1 1 30 30 CYS HA H 1 4.671 0.001 . 1 . . . . . . . . 5795 1
154 . 1 1 30 30 CYS HB2 H 1 3.361 0.003 . 2 . . . . . . . . 5795 1
155 . 1 1 30 30 CYS HB3 H 1 2.705 0.001 . 2 . . . . . . . . 5795 1
156 . 1 1 30 30 CYS H H 1 8.188 0.003 . 1 . . . . . . . . 5795 1
157 . 1 1 31 31 GLY HA2 H 1 4.088 0.001 . 2 . . . . . . . . 5795 1
158 . 1 1 31 31 GLY HA3 H 1 3.969 0.002 . 2 . . . . . . . . 5795 1
159 . 1 1 31 31 GLY H H 1 8.160 0.002 . 1 . . . . . . . . 5795 1
160 . 1 1 32 32 ALA HA H 1 4.150 0.002 . 1 . . . . . . . . 5795 1
161 . 1 1 32 32 ALA HB1 H 1 1.406 0.002 . 1 . . . . . . . . 5795 1
162 . 1 1 32 32 ALA HB2 H 1 1.406 0.002 . 1 . . . . . . . . 5795 1
163 . 1 1 32 32 ALA HB3 H 1 1.406 0.002 . 1 . . . . . . . . 5795 1
164 . 1 1 32 32 ALA H H 1 8.510 0.002 . 1 . . . . . . . . 5795 1
165 . 1 1 33 33 GLY HA2 H 1 4.203 0.002 . 2 . . . . . . . . 5795 1
166 . 1 1 33 33 GLY HA3 H 1 3.661 0.002 . 2 . . . . . . . . 5795 1
167 . 1 1 33 33 GLY H H 1 8.784 0.002 . 1 . . . . . . . . 5795 1
168 . 1 1 34 34 ASN HA H 1 4.867 0.001 . 1 . . . . . . . . 5795 1
169 . 1 1 34 34 ASN HB2 H 1 2.942 0.001 . 2 . . . . . . . . 5795 1
170 . 1 1 34 34 ASN HB3 H 1 2.333 0.002 . 2 . . . . . . . . 5795 1
171 . 1 1 34 34 ASN HD21 H 1 7.279 0.001 . 2 . . . . . . . . 5795 1
172 . 1 1 34 34 ASN HD22 H 1 6.803 0.001 . 2 . . . . . . . . 5795 1
173 . 1 1 34 34 ASN H H 1 7.841 0.002 . 1 . . . . . . . . 5795 1
174 . 1 1 35 35 CYS HA H 1 4.651 0.004 . 1 . . . . . . . . 5795 1
175 . 1 1 35 35 CYS HB2 H 1 3.393 0.001 . 2 . . . . . . . . 5795 1
176 . 1 1 35 35 CYS HB3 H 1 2.680 0.003 . 2 . . . . . . . . 5795 1
177 . 1 1 35 35 CYS H H 1 7.532 0.002 . 1 . . . . . . . . 5795 1
178 . 1 1 36 36 ARG HA H 1 4.407 0.003 . 1 . . . . . . . . 5795 1
179 . 1 1 36 36 ARG HB2 H 1 1.898 0.003 . 2 . . . . . . . . 5795 1
180 . 1 1 36 36 ARG HB3 H 1 1.424 0.003 . 2 . . . . . . . . 5795 1
181 . 1 1 36 36 ARG HD2 H 1 3.324 0.002 . 2 . . . . . . . . 5795 1
182 . 1 1 36 36 ARG HD3 H 1 3.269 0.000 . 2 . . . . . . . . 5795 1
183 . 1 1 36 36 ARG HE H 1 7.409 0.002 . 1 . . . . . . . . 5795 1
184 . 1 1 36 36 ARG HG2 H 1 1.703 0.003 . 2 . . . . . . . . 5795 1
185 . 1 1 36 36 ARG HG3 H 1 1.564 0.002 . 2 . . . . . . . . 5795 1
186 . 1 1 36 36 ARG H H 1 10.191 0.003 . 1 . . . . . . . . 5795 1
187 . 1 1 37 37 CYS HA H 1 4.850 0.000 . 1 . . . . . . . . 5795 1
188 . 1 1 37 37 CYS HB2 H 1 4.163 0.004 . 2 . . . . . . . . 5795 1
189 . 1 1 37 37 CYS HB3 H 1 3.309 0.001 . 2 . . . . . . . . 5795 1
190 . 1 1 37 37 CYS H H 1 8.188 0.002 . 1 . . . . . . . . 5795 1
191 . 1 1 38 38 GLN HA H 1 4.038 0.003 . 1 . . . . . . . . 5795 1
192 . 1 1 38 38 GLN HB2 H 1 2.520 0.001 . 2 . . . . . . . . 5795 1
193 . 1 1 38 38 GLN HB3 H 1 2.177 0.004 . 2 . . . . . . . . 5795 1
194 . 1 1 38 38 GLN HE21 H 1 6.587 0.000 . 2 . . . . . . . . 5795 1
195 . 1 1 38 38 GLN HE22 H 1 6.034 0.002 . 2 . . . . . . . . 5795 1
196 . 1 1 38 38 GLN HG2 H 1 3.168 0.003 . 2 . . . . . . . . 5795 1
197 . 1 1 38 38 GLN H H 1 9.048 0.002 . 1 . . . . . . . . 5795 1
198 . 1 1 39 39 CYS HA H 1 4.924 0.005 . 1 . . . . . . . . 5795 1
199 . 1 1 39 39 CYS HB2 H 1 3.581 0.004 . 2 . . . . . . . . 5795 1
200 . 1 1 39 39 CYS HB3 H 1 2.717 0.003 . 2 . . . . . . . . 5795 1
201 . 1 1 39 39 CYS H H 1 7.975 0.001 . 1 . . . . . . . . 5795 1
202 . 1 1 40 40 ARG HA H 1 4.540 0.002 . 1 . . . . . . . . 5795 1
203 . 1 1 40 40 ARG HB2 H 1 2.035 0.005 . 2 . . . . . . . . 5795 1
204 . 1 1 40 40 ARG HB3 H 1 1.734 0.002 . 2 . . . . . . . . 5795 1
205 . 1 1 40 40 ARG HD2 H 1 3.209 0.001 . 2 . . . . . . . . 5795 1
206 . 1 1 40 40 ARG HE H 1 7.198 0.003 . 1 . . . . . . . . 5795 1
207 . 1 1 40 40 ARG HG2 H 1 1.622 0.001 . 2 . . . . . . . . 5795 1
208 . 1 1 40 40 ARG H H 1 8.269 0.003 . 1 . . . . . . . . 5795 1
209 . 1 1 41 41 GLY HA2 H 1 3.955 0.002 . 2 . . . . . . . . 5795 1
210 . 1 1 41 41 GLY H H 1 8.080 0.003 . 1 . . . . . . . . 5795 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 5795
_Assigned_chem_shift_list.ID 2
_Assigned_chem_shift_list.Sample_condition_list_ID 2
_Assigned_chem_shift_list.Sample_condition_list_label $Ex-Cond_2
_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
. . 2 $sample_2 . 5795 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 . 1 1 1 1 PCA HA H 1 3.509 0.003 . 1 . . . . . . . . 5795 2
2 . 1 1 1 1 PCA HB2 H 1 2.521 0.000 . 2 . . . . . . . . 5795 2
3 . 1 1 1 1 PCA HB3 H 1 2.065 0.003 . 2 . . . . . . . . 5795 2
4 . 1 1 1 1 PCA HG2 H 1 2.496 0.003 . 2 . . . . . . . . 5795 2
5 . 1 1 1 1 PCA H H 1 6.625 0.001 . 1 . . . . . . . . 5795 2
6 . 1 1 2 2 THR HA H 1 4.742 0.002 . 1 . . . . . . . . 5795 2
7 . 1 1 2 2 THR HB H 1 4.650 0.002 . 1 . . . . . . . . 5795 2
8 . 1 1 2 2 THR HG21 H 1 1.132 0.002 . 1 . . . . . . . . 5795 2
9 . 1 1 2 2 THR HG22 H 1 1.132 0.002 . 1 . . . . . . . . 5795 2
10 . 1 1 2 2 THR HG23 H 1 1.132 0.002 . 1 . . . . . . . . 5795 2
11 . 1 1 2 2 THR H H 1 8.227 0.002 . 1 . . . . . . . . 5795 2
12 . 1 1 3 3 CYS HA H 1 4.211 0.003 . 1 . . . . . . . . 5795 2
13 . 1 1 3 3 CYS HB2 H 1 2.970 0.003 . 2 . . . . . . . . 5795 2
14 . 1 1 3 3 CYS H H 1 8.530 0.001 . 1 . . . . . . . . 5795 2
15 . 1 1 4 4 ALA HA H 1 4.455 0.004 . 1 . . . . . . . . 5795 2
16 . 1 1 4 4 ALA HB1 H 1 1.407 0.002 . 1 . . . . . . . . 5795 2
17 . 1 1 4 4 ALA HB2 H 1 1.407 0.002 . 1 . . . . . . . . 5795 2
18 . 1 1 4 4 ALA HB3 H 1 1.407 0.002 . 1 . . . . . . . . 5795 2
19 . 1 1 4 4 ALA H H 1 7.948 0.002 . 1 . . . . . . . . 5795 2
20 . 1 1 5 5 SER HA H 1 4.311 0.001 . 1 . . . . . . . . 5795 2
21 . 1 1 5 5 SER HB2 H 1 4.038 0.003 . 2 . . . . . . . . 5795 2
22 . 1 1 5 5 SER H H 1 7.751 0.003 . 1 . . . . . . . . 5795 2
23 . 1 1 6 6 ARG HA H 1 4.653 0.001 . 1 . . . . . . . . 5795 2
24 . 1 1 6 6 ARG HB2 H 1 2.239 0.002 . 2 . . . . . . . . 5795 2
25 . 1 1 6 6 ARG HB3 H 1 1.466 0.003 . 2 . . . . . . . . 5795 2
26 . 1 1 6 6 ARG HD2 H 1 3.306 0.004 . 2 . . . . . . . . 5795 2
27 . 1 1 6 6 ARG HD3 H 1 3.201 0.000 . 2 . . . . . . . . 5795 2
28 . 1 1 6 6 ARG HE H 1 7.244 0.001 . 1 . . . . . . . . 5795 2
29 . 1 1 6 6 ARG HG2 H 1 1.621 0.002 . 2 . . . . . . . . 5795 2
30 . 1 1 6 6 ARG H H 1 7.821 0.002 . 1 . . . . . . . . 5795 2
31 . 1 1 7 7 CYS HA H 1 4.289 0.002 . 1 . . . . . . . . 5795 2
32 . 1 1 7 7 CYS HB2 H 1 3.412 0.003 . 2 . . . . . . . . 5795 2
33 . 1 1 7 7 CYS HB3 H 1 2.762 0.001 . 2 . . . . . . . . 5795 2
34 . 1 1 7 7 CYS H H 1 7.322 0.002 . 1 . . . . . . . . 5795 2
35 . 1 1 8 8 PRO HA H 1 4.504 0.003 . 1 . . . . . . . . 5795 2
36 . 1 1 8 8 PRO HB2 H 1 2.451 0.000 . 2 . . . . . . . . 5795 2
37 . 1 1 8 8 PRO HB3 H 1 2.351 0.001 . 2 . . . . . . . . 5795 2
38 . 1 1 8 8 PRO HD2 H 1 3.648 0.002 . 2 . . . . . . . . 5795 2
39 . 1 1 8 8 PRO HD3 H 1 3.511 0.000 . 2 . . . . . . . . 5795 2
40 . 1 1 8 8 PRO HG2 H 1 2.033 0.001 . 2 . . . . . . . . 5795 2
41 . 1 1 8 8 PRO HG3 H 1 1.759 0.001 . 2 . . . . . . . . 5795 2
42 . 1 1 9 9 ARG HA H 1 5.130 0.003 . 1 . . . . . . . . 5795 2
43 . 1 1 9 9 ARG HB2 H 1 1.959 0.002 . 2 . . . . . . . . 5795 2
44 . 1 1 9 9 ARG HB3 H 1 1.508 0.001 . 2 . . . . . . . . 5795 2
45 . 1 1 9 9 ARG HD2 H 1 3.201 0.001 . 2 . . . . . . . . 5795 2
46 . 1 1 9 9 ARG HE H 1 7.243 0.001 . 1 . . . . . . . . 5795 2
47 . 1 1 9 9 ARG HG2 H 1 1.464 0.001 . 2 . . . . . . . . 5795 2
48 . 1 1 9 9 ARG H H 1 8.330 0.001 . 1 . . . . . . . . 5795 2
49 . 1 1 10 10 PRO HA H 1 4.514 0.004 . 1 . . . . . . . . 5795 2
50 . 1 1 10 10 PRO HB2 H 1 2.339 0.003 . 2 . . . . . . . . 5795 2
51 . 1 1 10 10 PRO HB3 H 1 1.845 0.003 . 2 . . . . . . . . 5795 2
52 . 1 1 10 10 PRO HD2 H 1 4.083 0.002 . 2 . . . . . . . . 5795 2
53 . 1 1 10 10 PRO HD3 H 1 3.550 0.003 . 2 . . . . . . . . 5795 2
54 . 1 1 10 10 PRO HG2 H 1 2.154 0.003 . 2 . . . . . . . . 5795 2
55 . 1 1 10 10 PRO HG3 H 1 1.758 0.003 . 2 . . . . . . . . 5795 2
56 . 1 1 11 11 CYS HA H 1 5.078 0.003 . 1 . . . . . . . . 5795 2
57 . 1 1 11 11 CYS HB2 H 1 3.153 0.003 . 2 . . . . . . . . 5795 2
58 . 1 1 11 11 CYS HB3 H 1 2.567 0.003 . 2 . . . . . . . . 5795 2
59 . 1 1 11 11 CYS H H 1 9.318 0.002 . 1 . . . . . . . . 5795 2
60 . 1 1 12 12 ASN HA H 1 4.482 0.002 . 1 . . . . . . . . 5795 2
61 . 1 1 12 12 ASN HB2 H 1 2.908 0.001 . 2 . . . . . . . . 5795 2
62 . 1 1 12 12 ASN HB3 H 1 2.504 0.002 . 2 . . . . . . . . 5795 2
63 . 1 1 12 12 ASN HD21 H 1 7.629 0.002 . 2 . . . . . . . . 5795 2
64 . 1 1 12 12 ASN HD22 H 1 7.051 0.003 . 2 . . . . . . . . 5795 2
65 . 1 1 12 12 ASN H H 1 8.968 0.002 . 1 . . . . . . . . 5795 2
66 . 1 1 13 13 ALA HA H 1 3.903 0.001 . 1 . . . . . . . . 5795 2
67 . 1 1 13 13 ALA HB1 H 1 1.351 0.001 . 1 . . . . . . . . 5795 2
68 . 1 1 13 13 ALA HB2 H 1 1.351 0.001 . 1 . . . . . . . . 5795 2
69 . 1 1 13 13 ALA HB3 H 1 1.351 0.001 . 1 . . . . . . . . 5795 2
70 . 1 1 13 13 ALA H H 1 8.271 0.000 . 1 . . . . . . . . 5795 2
71 . 1 1 14 14 GLY HA2 H 1 4.270 0.003 . 2 . . . . . . . . 5795 2
72 . 1 1 14 14 GLY HA3 H 1 3.680 0.002 . 2 . . . . . . . . 5795 2
73 . 1 1 14 14 GLY H H 1 9.421 0.001 . 1 . . . . . . . . 5795 2
74 . 1 1 15 15 LEU HA H 1 4.608 0.003 . 1 . . . . . . . . 5795 2
75 . 1 1 15 15 LEU HB2 H 1 1.878 0.002 . 2 . . . . . . . . 5795 2
76 . 1 1 15 15 LEU HB3 H 1 1.240 0.004 . 2 . . . . . . . . 5795 2
77 . 1 1 15 15 LEU HD11 H 1 0.727 0.004 . 2 . . . . . . . . 5795 2
78 . 1 1 15 15 LEU HD12 H 1 0.727 0.004 . 2 . . . . . . . . 5795 2
79 . 1 1 15 15 LEU HD13 H 1 0.727 0.004 . 2 . . . . . . . . 5795 2
80 . 1 1 15 15 LEU HD21 H 1 0.602 0.003 . 2 . . . . . . . . 5795 2
81 . 1 1 15 15 LEU HD22 H 1 0.602 0.003 . 2 . . . . . . . . 5795 2
82 . 1 1 15 15 LEU HD23 H 1 0.602 0.003 . 2 . . . . . . . . 5795 2
83 . 1 1 15 15 LEU HG H 1 1.340 0.002 . 1 . . . . . . . . 5795 2
84 . 1 1 15 15 LEU H H 1 7.943 0.003 . 1 . . . . . . . . 5795 2
85 . 1 1 16 16 CYS HA H 1 5.182 0.003 . 1 . . . . . . . . 5795 2
86 . 1 1 16 16 CYS HB2 H 1 4.160 0.002 . 2 . . . . . . . . 5795 2
87 . 1 1 16 16 CYS HB3 H 1 2.344 0.002 . 2 . . . . . . . . 5795 2
88 . 1 1 16 16 CYS H H 1 9.020 0.002 . 1 . . . . . . . . 5795 2
89 . 1 1 17 17 CYS HA H 1 5.112 0.002 . 1 . . . . . . . . 5795 2
90 . 1 1 17 17 CYS HB2 H 1 2.954 0.002 . 2 . . . . . . . . 5795 2
91 . 1 1 17 17 CYS HB3 H 1 2.885 0.002 . 2 . . . . . . . . 5795 2
92 . 1 1 17 17 CYS H H 1 7.780 0.003 . 1 . . . . . . . . 5795 2
93 . 1 1 18 18 SER HA H 1 5.427 0.003 . 1 . . . . . . . . 5795 2
94 . 1 1 18 18 SER HB2 H 1 4.664 0.004 . 2 . . . . . . . . 5795 2
95 . 1 1 18 18 SER HB3 H 1 4.545 0.004 . 2 . . . . . . . . 5795 2
96 . 1 1 18 18 SER H H 1 9.706 0.002 . 1 . . . . . . . . 5795 2
97 . 1 1 19 19 ILE HA H 1 3.926 0.001 . 1 . . . . . . . . 5795 2
98 . 1 1 19 19 ILE HB H 1 1.722 0.001 . 1 . . . . . . . . 5795 2
99 . 1 1 19 19 ILE HD11 H 1 0.677 0.003 . 1 . . . . . . . . 5795 2
100 . 1 1 19 19 ILE HD12 H 1 0.677 0.003 . 1 . . . . . . . . 5795 2
101 . 1 1 19 19 ILE HD13 H 1 0.677 0.003 . 1 . . . . . . . . 5795 2
102 . 1 1 19 19 ILE HG12 H 1 0.836 0.002 . 2 . . . . . . . . 5795 2
103 . 1 1 19 19 ILE HG13 H 1 0.217 0.002 . 2 . . . . . . . . 5795 2
104 . 1 1 19 19 ILE HG21 H 1 0.595 0.002 . 1 . . . . . . . . 5795 2
105 . 1 1 19 19 ILE HG22 H 1 0.595 0.002 . 1 . . . . . . . . 5795 2
106 . 1 1 19 19 ILE HG23 H 1 0.595 0.002 . 1 . . . . . . . . 5795 2
107 . 1 1 19 19 ILE H H 1 8.593 0.001 . 1 . . . . . . . . 5795 2
108 . 1 1 20 20 TYR HA H 1 4.727 0.002 . 1 . . . . . . . . 5795 2
109 . 1 1 20 20 TYR HB2 H 1 3.631 0.003 . 2 . . . . . . . . 5795 2
110 . 1 1 20 20 TYR HB3 H 1 2.912 0.003 . 2 . . . . . . . . 5795 2
111 . 1 1 20 20 TYR HD1 H 1 7.217 0.001 . 1 . . . . . . . . 5795 2
112 . 1 1 20 20 TYR HE1 H 1 6.868 0.002 . 1 . . . . . . . . 5795 2
113 . 1 1 20 20 TYR H H 1 7.587 0.001 . 1 . . . . . . . . 5795 2
114 . 1 1 21 21 GLY HA2 H 1 4.257 0.002 . 2 . . . . . . . . 5795 2
115 . 1 1 21 21 GLY HA3 H 1 3.860 0.002 . 2 . . . . . . . . 5795 2
116 . 1 1 21 21 GLY H H 1 8.076 0.002 . 1 . . . . . . . . 5795 2
117 . 1 1 22 22 TYR HB2 H 1 3.330 0.002 . 2 . . . . . . . . 5795 2
118 . 1 1 22 22 TYR HB3 H 1 3.065 0.001 . 2 . . . . . . . . 5795 2
119 . 1 1 22 22 TYR HD1 H 1 7.067 0.002 . 1 . . . . . . . . 5795 2
120 . 1 1 22 22 TYR HE1 H 1 6.842 0.001 . 1 . . . . . . . . 5795 2
121 . 1 1 22 22 TYR H H 1 7.586 0.002 . 1 . . . . . . . . 5795 2
122 . 1 1 23 23 CYS HA H 1 5.862 0.002 . 1 . . . . . . . . 5795 2
123 . 1 1 23 23 CYS HB2 H 1 3.002 0.006 . 2 . . . . . . . . 5795 2
124 . 1 1 23 23 CYS HB3 H 1 2.701 0.004 . 2 . . . . . . . . 5795 2
125 . 1 1 23 23 CYS H H 1 8.873 0.003 . 1 . . . . . . . . 5795 2
126 . 1 1 24 24 GLY HA2 H 1 3.581 0.004 . 2 . . . . . . . . 5795 2
127 . 1 1 24 24 GLY HA3 H 1 1.717 0.002 . 2 . . . . . . . . 5795 2
128 . 1 1 24 24 GLY H H 1 8.837 0.002 . 1 . . . . . . . . 5795 2
129 . 1 1 25 25 SER HA H 1 5.107 0.003 . 1 . . . . . . . . 5795 2
130 . 1 1 25 25 SER HB2 H 1 3.845 0.003 . 2 . . . . . . . . 5795 2
131 . 1 1 25 25 SER HB3 H 1 3.723 0.003 . 2 . . . . . . . . 5795 2
132 . 1 1 25 25 SER H H 1 8.128 0.002 . 1 . . . . . . . . 5795 2
133 . 1 1 26 26 GLY HA2 H 1 4.583 0.001 . 2 . . . . . . . . 5795 2
134 . 1 1 26 26 GLY HA3 H 1 3.895 0.001 . 2 . . . . . . . . 5795 2
135 . 1 1 26 26 GLY H H 1 8.281 0.002 . 1 . . . . . . . . 5795 2
136 . 1 1 27 27 ALA HA H 1 3.993 0.003 . 1 . . . . . . . . 5795 2
137 . 1 1 27 27 ALA HB1 H 1 1.470 0.002 . 1 . . . . . . . . 5795 2
138 . 1 1 27 27 ALA HB2 H 1 1.470 0.002 . 1 . . . . . . . . 5795 2
139 . 1 1 27 27 ALA HB3 H 1 1.470 0.002 . 1 . . . . . . . . 5795 2
140 . 1 1 27 27 ALA H H 1 8.869 0.001 . 1 . . . . . . . . 5795 2
141 . 1 1 28 28 ALA HA H 1 4.021 0.004 . 1 . . . . . . . . 5795 2
142 . 1 1 28 28 ALA HB1 H 1 1.231 0.001 . 1 . . . . . . . . 5795 2
143 . 1 1 28 28 ALA HB2 H 1 1.231 0.001 . 1 . . . . . . . . 5795 2
144 . 1 1 28 28 ALA HB3 H 1 1.231 0.001 . 1 . . . . . . . . 5795 2
145 . 1 1 28 28 ALA H H 1 8.770 0.004 . 1 . . . . . . . . 5795 2
146 . 1 1 29 29 TYR HA H 1 4.270 0.000 . 1 . . . . . . . . 5795 2
147 . 1 1 29 29 TYR HB2 H 1 2.956 0.001 . 2 . . . . . . . . 5795 2
148 . 1 1 29 29 TYR HB3 H 1 2.668 0.003 . 2 . . . . . . . . 5795 2
149 . 1 1 29 29 TYR HD1 H 1 7.180 0.002 . 1 . . . . . . . . 5795 2
150 . 1 1 29 29 TYR HE1 H 1 6.757 0.003 . 1 . . . . . . . . 5795 2
151 . 1 1 29 29 TYR H H 1 7.511 0.001 . 1 . . . . . . . . 5795 2
152 . 1 1 30 30 CYS HA H 1 4.668 0.001 . 1 . . . . . . . . 5795 2
153 . 1 1 30 30 CYS HB2 H 1 3.358 0.003 . 2 . . . . . . . . 5795 2
154 . 1 1 30 30 CYS HB3 H 1 2.702 0.001 . 2 . . . . . . . . 5795 2
155 . 1 1 30 30 CYS H H 1 8.211 0.002 . 1 . . . . . . . . 5795 2
156 . 1 1 31 31 GLY HA2 H 1 4.088 0.000 . 2 . . . . . . . . 5795 2
157 . 1 1 31 31 GLY HA3 H 1 3.971 0.000 . 2 . . . . . . . . 5795 2
158 . 1 1 31 31 GLY H H 1 8.197 0.001 . 1 . . . . . . . . 5795 2
159 . 1 1 32 32 ALA HA H 1 4.155 0.004 . 1 . . . . . . . . 5795 2
160 . 1 1 32 32 ALA HB1 H 1 1.406 0.001 . 1 . . . . . . . . 5795 2
161 . 1 1 32 32 ALA HB2 H 1 1.406 0.001 . 1 . . . . . . . . 5795 2
162 . 1 1 32 32 ALA HB3 H 1 1.406 0.001 . 1 . . . . . . . . 5795 2
163 . 1 1 32 32 ALA H H 1 8.581 0.001 . 1 . . . . . . . . 5795 2
164 . 1 1 33 33 GLY HA2 H 1 4.201 0.003 . 2 . . . . . . . . 5795 2
165 . 1 1 33 33 GLY HA3 H 1 3.662 0.003 . 2 . . . . . . . . 5795 2
166 . 1 1 33 33 GLY H H 1 8.830 0.002 . 1 . . . . . . . . 5795 2
167 . 1 1 34 34 ASN HA H 1 4.839 0.000 . 1 . . . . . . . . 5795 2
168 . 1 1 34 34 ASN HB2 H 1 2.956 0.001 . 2 . . . . . . . . 5795 2
169 . 1 1 34 34 ASN HB3 H 1 2.339 0.001 . 2 . . . . . . . . 5795 2
170 . 1 1 34 34 ASN HD21 H 1 7.323 0.001 . 2 . . . . . . . . 5795 2
171 . 1 1 34 34 ASN HD22 H 1 6.830 0.002 . 2 . . . . . . . . 5795 2
172 . 1 1 34 34 ASN H H 1 7.870 0.002 . 1 . . . . . . . . 5795 2
173 . 1 1 35 35 CYS HA H 1 4.654 0.001 . 1 . . . . . . . . 5795 2
174 . 1 1 35 35 CYS HB2 H 1 3.398 0.001 . 2 . . . . . . . . 5795 2
175 . 1 1 35 35 CYS HB3 H 1 2.678 0.003 . 2 . . . . . . . . 5795 2
176 . 1 1 35 35 CYS H H 1 7.542 0.002 . 1 . . . . . . . . 5795 2
177 . 1 1 36 36 ARG HA H 1 4.407 0.002 . 1 . . . . . . . . 5795 2
178 . 1 1 36 36 ARG HB2 H 1 1.903 0.002 . 2 . . . . . . . . 5795 2
179 . 1 1 36 36 ARG HB3 H 1 1.419 0.003 . 2 . . . . . . . . 5795 2
180 . 1 1 36 36 ARG HD2 H 1 3.329 0.000 . 2 . . . . . . . . 5795 2
181 . 1 1 36 36 ARG HD3 H 1 3.274 0.001 . 2 . . . . . . . . 5795 2
182 . 1 1 36 36 ARG HE H 1 7.469 0.002 . 1 . . . . . . . . 5795 2
183 . 1 1 36 36 ARG HG2 H 1 1.718 0.001 . 2 . . . . . . . . 5795 2
184 . 1 1 36 36 ARG HG3 H 1 1.566 0.004 . 2 . . . . . . . . 5795 2
185 . 1 1 36 36 ARG H H 1 10.236 0.004 . 1 . . . . . . . . 5795 2
186 . 1 1 37 37 CYS HA H 1 4.839 0.000 . 1 . . . . . . . . 5795 2
187 . 1 1 37 37 CYS HB2 H 1 4.180 0.003 . 2 . . . . . . . . 5795 2
188 . 1 1 37 37 CYS HB3 H 1 3.312 0.002 . 2 . . . . . . . . 5795 2
189 . 1 1 37 37 CYS H H 1 8.213 0.002 . 1 . . . . . . . . 5795 2
190 . 1 1 38 38 GLN HA H 1 4.062 0.002 . 1 . . . . . . . . 5795 2
191 . 1 1 38 38 GLN HB2 H 1 2.504 0.002 . 2 . . . . . . . . 5795 2
192 . 1 1 38 38 GLN HB3 H 1 2.182 0.004 . 2 . . . . . . . . 5795 2
193 . 1 1 38 38 GLN HE21 H 1 6.553 0.002 . 2 . . . . . . . . 5795 2
194 . 1 1 38 38 GLN HE22 H 1 6.042 0.002 . 2 . . . . . . . . 5795 2
195 . 1 1 38 38 GLN HG2 H 1 3.196 0.004 . 2 . . . . . . . . 5795 2
196 . 1 1 38 38 GLN H H 1 9.106 0.001 . 1 . . . . . . . . 5795 2
197 . 1 1 39 39 CYS HA H 1 4.923 0.000 . 1 . . . . . . . . 5795 2
198 . 1 1 39 39 CYS HB2 H 1 3.592 0.003 . 2 . . . . . . . . 5795 2
199 . 1 1 39 39 CYS HB3 H 1 2.716 0.002 . 2 . . . . . . . . 5795 2
200 . 1 1 39 39 CYS H H 1 8.058 0.002 . 1 . . . . . . . . 5795 2
201 . 1 1 40 40 ARG HA H 1 4.549 0.002 . 1 . . . . . . . . 5795 2
202 . 1 1 40 40 ARG HB2 H 1 2.061 0.003 . 2 . . . . . . . . 5795 2
203 . 1 1 40 40 ARG HB3 H 1 1.728 0.004 . 2 . . . . . . . . 5795 2
204 . 1 1 40 40 ARG HD2 H 1 3.208 0.002 . 2 . . . . . . . . 5795 2
205 . 1 1 40 40 ARG HE H 1 7.233 0.002 . 1 . . . . . . . . 5795 2
206 . 1 1 40 40 ARG HG2 H 1 1.610 0.009 . 2 . . . . . . . . 5795 2
207 . 1 1 40 40 ARG H H 1 8.396 0.002 . 1 . . . . . . . . 5795 2
208 . 1 1 41 41 GLY HA2 H 1 3.941 0.004 . 2 . . . . . . . . 5795 2
209 . 1 1 41 41 GLY H H 1 8.080 0.004 . 1 . . . . . . . . 5795 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 5795
_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
. . 3 $sample_3 . 5795 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 . 1 1 1 1 PCA HA H 1 3.524 0.001 . 1 . . . . . . . . 5795 3
2 . 1 1 1 1 PCA HB2 H 1 2.519 0.001 . 2 . . . . . . . . 5795 3
3 . 1 1 1 1 PCA HB3 H 1 2.062 0.005 . 2 . . . . . . . . 5795 3
4 . 1 1 1 1 PCA HG2 H 1 2.485 0.001 . 2 . . . . . . . . 5795 3
5 . 1 1 2 2 THR HA H 1 4.736 0.001 . 1 . . . . . . . . 5795 3
6 . 1 1 2 2 THR HB H 1 4.639 0.002 . 1 . . . . . . . . 5795 3
7 . 1 1 2 2 THR HG21 H 1 1.133 0.001 . 1 . . . . . . . . 5795 3
8 . 1 1 2 2 THR HG22 H 1 1.133 0.001 . 1 . . . . . . . . 5795 3
9 . 1 1 2 2 THR HG23 H 1 1.133 0.001 . 1 . . . . . . . . 5795 3
10 . 1 1 3 3 CYS HA H 1 4.216 0.001 . 1 . . . . . . . . 5795 3
11 . 1 1 3 3 CYS HB2 H 1 2.970 0.002 . 2 . . . . . . . . 5795 3
12 . 1 1 4 4 ALA HA H 1 4.443 0.003 . 1 . . . . . . . . 5795 3
13 . 1 1 4 4 ALA HB1 H 1 1.404 0.003 . 1 . . . . . . . . 5795 3
14 . 1 1 4 4 ALA HB2 H 1 1.404 0.003 . 1 . . . . . . . . 5795 3
15 . 1 1 4 4 ALA HB3 H 1 1.404 0.003 . 1 . . . . . . . . 5795 3
16 . 1 1 4 4 ALA H H 1 7.896 0.001 . 1 . . . . . . . . 5795 3
17 . 1 1 5 5 SER HA H 1 4.312 0.002 . 1 . . . . . . . . 5795 3
18 . 1 1 5 5 SER HB2 H 1 4.030 0.002 . 2 . . . . . . . . 5795 3
19 . 1 1 6 6 ARG HA H 1 4.652 0.002 . 1 . . . . . . . . 5795 3
20 . 1 1 6 6 ARG HB2 H 1 2.243 0.002 . 2 . . . . . . . . 5795 3
21 . 1 1 6 6 ARG HB3 H 1 1.475 0.003 . 2 . . . . . . . . 5795 3
22 . 1 1 6 6 ARG HD2 H 1 3.293 0.003 . 2 . . . . . . . . 5795 3
23 . 1 1 6 6 ARG HD3 H 1 3.216 0.005 . 2 . . . . . . . . 5795 3
24 . 1 1 6 6 ARG HG2 H 1 1.618 0.003 . 2 . . . . . . . . 5795 3
25 . 1 1 6 6 ARG H H 1 7.814 0.002 . 1 . . . . . . . . 5795 3
26 . 1 1 7 7 CYS HA H 1 4.298 0.002 . 1 . . . . . . . . 5795 3
27 . 1 1 7 7 CYS HB2 H 1 3.400 0.002 . 2 . . . . . . . . 5795 3
28 . 1 1 7 7 CYS HB3 H 1 2.771 0.004 . 2 . . . . . . . . 5795 3
29 . 1 1 7 7 CYS H H 1 7.303 0.000 . 1 . . . . . . . . 5795 3
30 . 1 1 8 8 PRO HA H 1 4.504 0.003 . 1 . . . . . . . . 5795 3
31 . 1 1 8 8 PRO HB2 H 1 2.451 0.002 . 2 . . . . . . . . 5795 3
32 . 1 1 8 8 PRO HB3 H 1 2.348 0.003 . 2 . . . . . . . . 5795 3
33 . 1 1 8 8 PRO HD2 H 1 3.644 0.003 . 2 . . . . . . . . 5795 3
34 . 1 1 8 8 PRO HD3 H 1 3.531 0.007 . 2 . . . . . . . . 5795 3
35 . 1 1 8 8 PRO HG2 H 1 2.030 0.001 . 2 . . . . . . . . 5795 3
36 . 1 1 8 8 PRO HG3 H 1 1.760 0.004 . 2 . . . . . . . . 5795 3
37 . 1 1 9 9 ARG HA H 1 5.133 0.002 . 1 . . . . . . . . 5795 3
38 . 1 1 9 9 ARG HB2 H 1 1.947 0.003 . 2 . . . . . . . . 5795 3
39 . 1 1 9 9 ARG HB3 H 1 1.525 0.000 . 2 . . . . . . . . 5795 3
40 . 1 1 9 9 ARG HD2 H 1 3.200 0.005 . 2 . . . . . . . . 5795 3
41 . 1 1 9 9 ARG HG2 H 1 1.444 0.000 . 2 . . . . . . . . 5795 3
42 . 1 1 10 10 PRO HA H 1 4.512 0.002 . 1 . . . . . . . . 5795 3
43 . 1 1 10 10 PRO HB2 H 1 2.342 0.003 . 2 . . . . . . . . 5795 3
44 . 1 1 10 10 PRO HB3 H 1 1.848 0.001 . 2 . . . . . . . . 5795 3
45 . 1 1 10 10 PRO HD2 H 1 4.104 0.003 . 2 . . . . . . . . 5795 3
46 . 1 1 10 10 PRO HD3 H 1 3.550 0.002 . 2 . . . . . . . . 5795 3
47 . 1 1 10 10 PRO HG2 H 1 2.162 0.003 . 2 . . . . . . . . 5795 3
48 . 1 1 10 10 PRO HG3 H 1 1.773 0.002 . 2 . . . . . . . . 5795 3
49 . 1 1 11 11 CYS HA H 1 5.067 0.002 . 1 . . . . . . . . 5795 3
50 . 1 1 11 11 CYS HB2 H 1 3.148 0.002 . 2 . . . . . . . . 5795 3
51 . 1 1 11 11 CYS HB3 H 1 2.591 0.003 . 2 . . . . . . . . 5795 3
52 . 1 1 11 11 CYS H H 1 9.330 0.002 . 1 . . . . . . . . 5795 3
53 . 1 1 12 12 ASN HA H 1 4.479 0.001 . 1 . . . . . . . . 5795 3
54 . 1 1 12 12 ASN HB2 H 1 2.895 0.002 . 2 . . . . . . . . 5795 3
55 . 1 1 12 12 ASN HB3 H 1 2.502 0.001 . 2 . . . . . . . . 5795 3
56 . 1 1 13 13 ALA HA H 1 3.891 0.001 . 1 . . . . . . . . 5795 3
57 . 1 1 13 13 ALA HB1 H 1 1.352 0.002 . 1 . . . . . . . . 5795 3
58 . 1 1 13 13 ALA HB2 H 1 1.352 0.002 . 1 . . . . . . . . 5795 3
59 . 1 1 13 13 ALA HB3 H 1 1.352 0.002 . 1 . . . . . . . . 5795 3
60 . 1 1 14 14 GLY HA2 H 1 4.295 0.003 . 2 . . . . . . . . 5795 3
61 . 1 1 14 14 GLY HA3 H 1 3.697 0.002 . 2 . . . . . . . . 5795 3
62 . 1 1 15 15 LEU HA H 1 4.604 0.002 . 1 . . . . . . . . 5795 3
63 . 1 1 15 15 LEU HB2 H 1 1.884 0.002 . 2 . . . . . . . . 5795 3
64 . 1 1 15 15 LEU HB3 H 1 1.241 0.003 . 2 . . . . . . . . 5795 3
65 . 1 1 15 15 LEU HD11 H 1 0.726 0.002 . 2 . . . . . . . . 5795 3
66 . 1 1 15 15 LEU HD12 H 1 0.726 0.002 . 2 . . . . . . . . 5795 3
67 . 1 1 15 15 LEU HD13 H 1 0.726 0.002 . 2 . . . . . . . . 5795 3
68 . 1 1 15 15 LEU HD21 H 1 0.608 0.003 . 2 . . . . . . . . 5795 3
69 . 1 1 15 15 LEU HD22 H 1 0.608 0.003 . 2 . . . . . . . . 5795 3
70 . 1 1 15 15 LEU HD23 H 1 0.608 0.003 . 2 . . . . . . . . 5795 3
71 . 1 1 15 15 LEU HG H 1 1.340 0.002 . 1 . . . . . . . . 5795 3
72 . 1 1 15 15 LEU H H 1 7.964 0.002 . 1 . . . . . . . . 5795 3
73 . 1 1 16 16 CYS HA H 1 5.160 0.002 . 1 . . . . . . . . 5795 3
74 . 1 1 16 16 CYS HB2 H 1 4.142 0.002 . 2 . . . . . . . . 5795 3
75 . 1 1 16 16 CYS HB3 H 1 2.358 0.003 . 2 . . . . . . . . 5795 3
76 . 1 1 16 16 CYS H H 1 8.962 0.002 . 1 . . . . . . . . 5795 3
77 . 1 1 17 17 CYS HA H 1 5.115 0.002 . 1 . . . . . . . . 5795 3
78 . 1 1 17 17 CYS HB2 H 1 2.949 0.002 . 2 . . . . . . . . 5795 3
79 . 1 1 17 17 CYS HB3 H 1 2.890 0.003 . 2 . . . . . . . . 5795 3
80 . 1 1 17 17 CYS H H 1 7.791 0.003 . 1 . . . . . . . . 5795 3
81 . 1 1 18 18 SER HA H 1 5.433 0.002 . 1 . . . . . . . . 5795 3
82 . 1 1 18 18 SER HB2 H 1 4.655 0.002 . 2 . . . . . . . . 5795 3
83 . 1 1 18 18 SER HB3 H 1 4.537 0.003 . 2 . . . . . . . . 5795 3
84 . 1 1 18 18 SER H H 1 9.674 0.002 . 1 . . . . . . . . 5795 3
85 . 1 1 19 19 ILE HA H 1 3.922 0.002 . 1 . . . . . . . . 5795 3
86 . 1 1 19 19 ILE HB H 1 1.720 0.002 . 1 . . . . . . . . 5795 3
87 . 1 1 19 19 ILE HD11 H 1 0.682 0.004 . 1 . . . . . . . . 5795 3
88 . 1 1 19 19 ILE HD12 H 1 0.682 0.004 . 1 . . . . . . . . 5795 3
89 . 1 1 19 19 ILE HD13 H 1 0.682 0.004 . 1 . . . . . . . . 5795 3
90 . 1 1 19 19 ILE HG12 H 1 0.848 0.003 . 2 . . . . . . . . 5795 3
91 . 1 1 19 19 ILE HG13 H 1 0.254 0.002 . 2 . . . . . . . . 5795 3
92 . 1 1 19 19 ILE HG21 H 1 0.602 0.002 . 1 . . . . . . . . 5795 3
93 . 1 1 19 19 ILE HG22 H 1 0.602 0.002 . 1 . . . . . . . . 5795 3
94 . 1 1 19 19 ILE HG23 H 1 0.602 0.002 . 1 . . . . . . . . 5795 3
95 . 1 1 19 19 ILE H H 1 8.597 0.001 . 1 . . . . . . . . 5795 3
96 . 1 1 20 20 TYR HA H 1 4.722 0.002 . 1 . . . . . . . . 5795 3
97 . 1 1 20 20 TYR HB2 H 1 3.622 0.002 . 2 . . . . . . . . 5795 3
98 . 1 1 20 20 TYR HB3 H 1 2.911 0.001 . 2 . . . . . . . . 5795 3
99 . 1 1 20 20 TYR HD1 H 1 7.221 0.002 . 1 . . . . . . . . 5795 3
100 . 1 1 20 20 TYR HE1 H 1 6.870 0.001 . 1 . . . . . . . . 5795 3
101 . 1 1 21 21 GLY HA2 H 1 4.256 0.002 . 2 . . . . . . . . 5795 3
102 . 1 1 21 21 GLY HA3 H 1 3.860 0.002 . 2 . . . . . . . . 5795 3
103 . 1 1 21 21 GLY H H 1 8.071 0.002 . 1 . . . . . . . . 5795 3
104 . 1 1 22 22 TYR HA H 1 4.893 0.003 . 1 . . . . . . . . 5795 3
105 . 1 1 22 22 TYR HB2 H 1 3.337 0.003 . 2 . . . . . . . . 5795 3
106 . 1 1 22 22 TYR HB3 H 1 3.051 0.002 . 2 . . . . . . . . 5795 3
107 . 1 1 22 22 TYR HD1 H 1 7.074 0.002 . 1 . . . . . . . . 5795 3
108 . 1 1 22 22 TYR HE1 H 1 6.848 0.003 . 1 . . . . . . . . 5795 3
109 . 1 1 22 22 TYR H H 1 7.553 0.002 . 1 . . . . . . . . 5795 3
110 . 1 1 23 23 CYS HA H 1 5.870 0.001 . 1 . . . . . . . . 5795 3
111 . 1 1 23 23 CYS HB2 H 1 3.012 0.002 . 2 . . . . . . . . 5795 3
112 . 1 1 23 23 CYS HB3 H 1 2.707 0.002 . 2 . . . . . . . . 5795 3
113 . 1 1 23 23 CYS H H 1 8.834 0.000 . 1 . . . . . . . . 5795 3
114 . 1 1 24 24 GLY HA2 H 1 3.579 0.002 . 2 . . . . . . . . 5795 3
115 . 1 1 24 24 GLY HA3 H 1 1.734 0.003 . 2 . . . . . . . . 5795 3
116 . 1 1 24 24 GLY H H 1 8.834 0.002 . 1 . . . . . . . . 5795 3
117 . 1 1 25 25 SER HA H 1 5.106 0.001 . 1 . . . . . . . . 5795 3
118 . 1 1 25 25 SER HB2 H 1 3.836 0.002 . 2 . . . . . . . . 5795 3
119 . 1 1 25 25 SER HB3 H 1 3.720 0.002 . 2 . . . . . . . . 5795 3
120 . 1 1 26 26 GLY HA2 H 1 4.582 0.003 . 2 . . . . . . . . 5795 3
121 . 1 1 26 26 GLY HA3 H 1 3.893 0.002 . 2 . . . . . . . . 5795 3
122 . 1 1 26 26 GLY H H 1 8.197 0.000 . 1 . . . . . . . . 5795 3
123 . 1 1 27 27 ALA HA H 1 3.995 0.001 . 1 . . . . . . . . 5795 3
124 . 1 1 27 27 ALA HB1 H 1 1.473 0.003 . 1 . . . . . . . . 5795 3
125 . 1 1 27 27 ALA HB2 H 1 1.473 0.003 . 1 . . . . . . . . 5795 3
126 . 1 1 27 27 ALA HB3 H 1 1.473 0.003 . 1 . . . . . . . . 5795 3
127 . 1 1 28 28 ALA HA H 1 4.019 0.001 . 1 . . . . . . . . 5795 3
128 . 1 1 28 28 ALA HB1 H 1 1.228 0.002 . 1 . . . . . . . . 5795 3
129 . 1 1 28 28 ALA HB2 H 1 1.228 0.002 . 1 . . . . . . . . 5795 3
130 . 1 1 28 28 ALA HB3 H 1 1.228 0.002 . 1 . . . . . . . . 5795 3
131 . 1 1 28 28 ALA H H 1 8.722 0.000 . 1 . . . . . . . . 5795 3
132 . 1 1 29 29 TYR HA H 1 4.276 0.003 . 1 . . . . . . . . 5795 3
133 . 1 1 29 29 TYR HB2 H 1 2.957 0.002 . 2 . . . . . . . . 5795 3
134 . 1 1 29 29 TYR HB3 H 1 2.669 0.002 . 2 . . . . . . . . 5795 3
135 . 1 1 29 29 TYR HD1 H 1 7.177 0.002 . 1 . . . . . . . . 5795 3
136 . 1 1 29 29 TYR HE1 H 1 6.760 0.001 . 1 . . . . . . . . 5795 3
137 . 1 1 29 29 TYR H H 1 7.508 0.002 . 1 . . . . . . . . 5795 3
138 . 1 1 30 30 CYS HA H 1 4.678 0.002 . 1 . . . . . . . . 5795 3
139 . 1 1 30 30 CYS HB2 H 1 3.406 0.002 . 2 . . . . . . . . 5795 3
140 . 1 1 30 30 CYS HB3 H 1 2.693 0.002 . 2 . . . . . . . . 5795 3
141 . 1 1 30 30 CYS H H 1 8.197 0.001 . 1 . . . . . . . . 5795 3
142 . 1 1 31 31 GLY HA2 H 1 4.092 0.005 . 2 . . . . . . . . 5795 3
143 . 1 1 31 31 GLY HA3 H 1 3.965 0.005 . 2 . . . . . . . . 5795 3
144 . 1 1 32 32 ALA HA H 1 4.150 0.002 . 1 . . . . . . . . 5795 3
145 . 1 1 32 32 ALA HB1 H 1 1.409 0.002 . 1 . . . . . . . . 5795 3
146 . 1 1 32 32 ALA HB2 H 1 1.409 0.002 . 1 . . . . . . . . 5795 3
147 . 1 1 32 32 ALA HB3 H 1 1.409 0.002 . 1 . . . . . . . . 5795 3
148 . 1 1 33 33 GLY HA2 H 1 4.199 0.001 . 2 . . . . . . . . 5795 3
149 . 1 1 33 33 GLY HA3 H 1 3.658 0.001 . 2 . . . . . . . . 5795 3
150 . 1 1 33 33 GLY H H 1 8.782 0.000 . 1 . . . . . . . . 5795 3
151 . 1 1 34 34 ASN HA H 1 4.848 0.002 . 1 . . . . . . . . 5795 3
152 . 1 1 34 34 ASN HB2 H 1 2.947 0.003 . 2 . . . . . . . . 5795 3
153 . 1 1 34 34 ASN HB3 H 1 2.342 0.002 . 2 . . . . . . . . 5795 3
154 . 1 1 35 35 CYS HA H 1 4.656 0.002 . 1 . . . . . . . . 5795 3
155 . 1 1 35 35 CYS HB2 H 1 3.413 0.003 . 2 . . . . . . . . 5795 3
156 . 1 1 35 35 CYS HB3 H 1 2.682 0.003 . 2 . . . . . . . . 5795 3
157 . 1 1 35 35 CYS H H 1 7.506 0.000 . 1 . . . . . . . . 5795 3
158 . 1 1 36 36 ARG HA H 1 4.419 0.005 . 1 . . . . . . . . 5795 3
159 . 1 1 36 36 ARG HB2 H 1 1.908 0.002 . 2 . . . . . . . . 5795 3
160 . 1 1 36 36 ARG HB3 H 1 1.427 0.003 . 2 . . . . . . . . 5795 3
161 . 1 1 36 36 ARG HD2 H 1 3.332 0.002 . 2 . . . . . . . . 5795 3
162 . 1 1 36 36 ARG HD3 H 1 3.274 0.003 . 2 . . . . . . . . 5795 3
163 . 1 1 36 36 ARG HG2 H 1 1.714 0.002 . 2 . . . . . . . . 5795 3
164 . 1 1 36 36 ARG HG3 H 1 1.574 0.002 . 2 . . . . . . . . 5795 3
165 . 1 1 36 36 ARG H H 1 10.210 0.002 . 1 . . . . . . . . 5795 3
166 . 1 1 37 37 CYS HA H 1 4.853 0.002 . 1 . . . . . . . . 5795 3
167 . 1 1 37 37 CYS HB2 H 1 4.178 0.002 . 2 . . . . . . . . 5795 3
168 . 1 1 37 37 CYS HB3 H 1 3.324 0.002 . 2 . . . . . . . . 5795 3
169 . 1 1 37 37 CYS H H 1 8.228 0.002 . 1 . . . . . . . . 5795 3
170 . 1 1 38 38 GLN HA H 1 4.109 0.001 . 1 . . . . . . . . 5795 3
171 . 1 1 38 38 GLN HB2 H 1 2.484 0.001 . 2 . . . . . . . . 5795 3
172 . 1 1 38 38 GLN HB3 H 1 2.183 0.004 . 2 . . . . . . . . 5795 3
173 . 1 1 38 38 GLN HG2 H 1 3.227 0.003 . 2 . . . . . . . . 5795 3
174 . 1 1 39 39 CYS HA H 1 4.899 0.001 . 1 . . . . . . . . 5795 3
175 . 1 1 39 39 CYS HB2 H 1 3.623 0.002 . 2 . . . . . . . . 5795 3
176 . 1 1 39 39 CYS HB3 H 1 2.716 0.003 . 2 . . . . . . . . 5795 3
177 . 1 1 39 39 CYS H H 1 8.045 0.001 . 1 . . . . . . . . 5795 3
178 . 1 1 40 40 ARG HA H 1 4.570 0.003 . 1 . . . . . . . . 5795 3
179 . 1 1 40 40 ARG HB2 H 1 2.105 0.002 . 2 . . . . . . . . 5795 3
180 . 1 1 40 40 ARG HB3 H 1 1.725 0.001 . 2 . . . . . . . . 5795 3
181 . 1 1 40 40 ARG HD2 H 1 3.214 0.002 . 2 . . . . . . . . 5795 3
182 . 1 1 40 40 ARG HG2 H 1 1.616 0.001 . 2 . . . . . . . . 5795 3
183 . 1 1 41 41 GLY HA2 H 1 3.918 0.000 . 2 . . . . . . . . 5795 3
stop_
save_