###################################
# 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 5791
_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 '3D 15N-separated NOESY' 1 $sample_1 . 5791 1
2 '3D 13C-separated NOESY' 1 $sample_1 . 5791 1
3 '13C-15N double-half noesy filter' 1 $sample_1 . 5791 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 3 3 PRO CA C 13 63.250 . . 1 . . . . . . . . 5791 1
2 . 1 1 3 3 PRO HA H 1 4.560 . . 1 . . . . . . . . 5791 1
3 . 1 1 3 3 PRO HB3 H 1 1.940 . . 2 . . . . . . . . 5791 1
4 . 1 1 3 3 PRO HB2 H 1 2.310 . . 2 . . . . . . . . 5791 1
5 . 1 1 3 3 PRO HG3 H 1 2.180 . . 2 . . . . . . . . 5791 1
6 . 1 1 3 3 PRO HG2 H 1 1.980 . . 2 . . . . . . . . 5791 1
7 . 1 1 3 3 PRO HD3 H 1 3.760 . . 2 . . . . . . . . 5791 1
8 . 1 1 3 3 PRO HD2 H 1 3.610 . . 2 . . . . . . . . 5791 1
9 . 1 1 3 3 PRO C C 13 179.420 . . 1 . . . . . . . . 5791 1
10 . 1 1 4 4 VAL N N 15 121.370 . . 1 . . . . . . . . 5791 1
11 . 1 1 4 4 VAL H H 1 8.203 . . 1 . . . . . . . . 5791 1
12 . 1 1 4 4 VAL CA C 13 62.820 . . 1 . . . . . . . . 5791 1
13 . 1 1 4 4 VAL HA H 1 4.374 . . 1 . . . . . . . . 5791 1
14 . 1 1 4 4 VAL HB H 1 2.080 . . 1 . . . . . . . . 5791 1
15 . 1 1 4 4 VAL HG21 H 1 1.130 . . 2 . . . . . . . . 5791 1
16 . 1 1 4 4 VAL HG22 H 1 1.130 . . 2 . . . . . . . . 5791 1
17 . 1 1 4 4 VAL HG23 H 1 1.130 . . 2 . . . . . . . . 5791 1
18 . 1 1 4 4 VAL HG11 H 1 1.040 . . 2 . . . . . . . . 5791 1
19 . 1 1 4 4 VAL HG12 H 1 1.040 . . 2 . . . . . . . . 5791 1
20 . 1 1 4 4 VAL HG13 H 1 1.040 . . 2 . . . . . . . . 5791 1
21 . 1 1 4 4 VAL C C 13 175.950 . . 1 . . . . . . . . 5791 1
22 . 1 1 5 5 THR N N 15 117.500 . . 1 . . . . . . . . 5791 1
23 . 1 1 5 5 THR H H 1 9.409 . . 1 . . . . . . . . 5791 1
24 . 1 1 5 5 THR CA C 13 60.770 . . 1 . . . . . . . . 5791 1
25 . 1 1 5 5 THR HA H 1 5.112 . . 1 . . . . . . . . 5791 1
26 . 1 1 5 5 THR HB H 1 4.920 . . 1 . . . . . . . . 5791 1
27 . 1 1 5 5 THR HG21 H 1 1.436 . . 1 . . . . . . . . 5791 1
28 . 1 1 5 5 THR HG22 H 1 1.436 . . 1 . . . . . . . . 5791 1
29 . 1 1 5 5 THR HG23 H 1 1.436 . . 1 . . . . . . . . 5791 1
30 . 1 1 5 5 THR C C 13 176.700 . . 1 . . . . . . . . 5791 1
31 . 1 1 6 6 LEU N N 15 119.210 . . 1 . . . . . . . . 5791 1
32 . 1 1 6 6 LEU H H 1 9.057 . . 1 . . . . . . . . 5791 1
33 . 1 1 6 6 LEU CA C 13 58.650 . . 1 . . . . . . . . 5791 1
34 . 1 1 6 6 LEU HA H 1 3.658 . . 1 . . . . . . . . 5791 1
35 . 1 1 6 6 LEU HB3 H 1 1.180 . . 2 . . . . . . . . 5791 1
36 . 1 1 6 6 LEU HB2 H 1 1.718 . . 2 . . . . . . . . 5791 1
37 . 1 1 6 6 LEU HG H 1 1.770 . . 1 . . . . . . . . 5791 1
38 . 1 1 6 6 LEU HD11 H 1 0.766 . . 2 . . . . . . . . 5791 1
39 . 1 1 6 6 LEU HD12 H 1 0.766 . . 2 . . . . . . . . 5791 1
40 . 1 1 6 6 LEU HD13 H 1 0.766 . . 2 . . . . . . . . 5791 1
41 . 1 1 6 6 LEU CD2 C 13 41.770 . . 1 . . . . . . . . 5791 1
42 . 1 1 6 6 LEU HD21 H 1 0.378 . . 2 . . . . . . . . 5791 1
43 . 1 1 6 6 LEU HD22 H 1 0.378 . . 2 . . . . . . . . 5791 1
44 . 1 1 6 6 LEU HD23 H 1 0.378 . . 2 . . . . . . . . 5791 1
45 . 1 1 6 6 LEU C C 13 177.900 . . 1 . . . . . . . . 5791 1
46 . 1 1 7 7 TYR N N 15 116.774 . . 1 . . . . . . . . 5791 1
47 . 1 1 7 7 TYR H H 1 7.636 . . 1 . . . . . . . . 5791 1
48 . 1 1 7 7 TYR CA C 13 60.050 . . 1 . . . . . . . . 5791 1
49 . 1 1 7 7 TYR HA H 1 4.170 . . 1 . . . . . . . . 5791 1
50 . 1 1 7 7 TYR HB3 H 1 2.780 . . 2 . . . . . . . . 5791 1
51 . 1 1 7 7 TYR HB2 H 1 3.120 . . 2 . . . . . . . . 5791 1
52 . 1 1 7 7 TYR HD1 H 1 7.054 . . 1 . . . . . . . . 5791 1
53 . 1 1 7 7 TYR HE1 H 1 6.523 . . 1 . . . . . . . . 5791 1
54 . 1 1 7 7 TYR HE2 H 1 6.523 . . 1 . . . . . . . . 5791 1
55 . 1 1 7 7 TYR HD2 H 1 7.054 . . 1 . . . . . . . . 5791 1
56 . 1 1 7 7 TYR C C 13 179.050 . . 1 . . . . . . . . 5791 1
57 . 1 1 8 8 ASP N N 15 119.990 . . 1 . . . . . . . . 5791 1
58 . 1 1 8 8 ASP H H 1 7.540 . . 1 . . . . . . . . 5791 1
59 . 1 1 8 8 ASP CA C 13 56.900 . . 1 . . . . . . . . 5791 1
60 . 1 1 8 8 ASP HA H 1 4.410 . . 1 . . . . . . . . 5791 1
61 . 1 1 8 8 ASP HB3 H 1 2.726 . . 2 . . . . . . . . 5791 1
62 . 1 1 8 8 ASP HB2 H 1 3.174 . . 2 . . . . . . . . 5791 1
63 . 1 1 8 8 ASP C C 13 178.800 . . 1 . . . . . . . . 5791 1
64 . 1 1 9 9 VAL N N 15 119.540 . . 1 . . . . . . . . 5791 1
65 . 1 1 9 9 VAL H H 1 7.505 . . 1 . . . . . . . . 5791 1
66 . 1 1 9 9 VAL CA C 13 64.800 . . 1 . . . . . . . . 5791 1
67 . 1 1 9 9 VAL HA H 1 3.318 . . 1 . . . . . . . . 5791 1
68 . 1 1 9 9 VAL HB H 1 2.050 . . 1 . . . . . . . . 5791 1
69 . 1 1 9 9 VAL HG21 H 1 0.583 . . 2 . . . . . . . . 5791 1
70 . 1 1 9 9 VAL HG22 H 1 0.583 . . 2 . . . . . . . . 5791 1
71 . 1 1 9 9 VAL HG23 H 1 0.583 . . 2 . . . . . . . . 5791 1
72 . 1 1 9 9 VAL HG11 H 1 0.738 . . 2 . . . . . . . . 5791 1
73 . 1 1 9 9 VAL HG12 H 1 0.738 . . 2 . . . . . . . . 5791 1
74 . 1 1 9 9 VAL HG13 H 1 0.738 . . 2 . . . . . . . . 5791 1
75 . 1 1 9 9 VAL C C 13 176.100 . . 1 . . . . . . . . 5791 1
76 . 1 1 10 10 ALA N N 15 121.500 . . 1 . . . . . . . . 5791 1
77 . 1 1 10 10 ALA H H 1 8.042 . . 1 . . . . . . . . 5791 1
78 . 1 1 10 10 ALA CA C 13 55.500 . . 1 . . . . . . . . 5791 1
79 . 1 1 10 10 ALA HA H 1 3.610 . . 1 . . . . . . . . 5791 1
80 . 1 1 10 10 ALA HB1 H 1 1.560 . . 1 . . . . . . . . 5791 1
81 . 1 1 10 10 ALA HB2 H 1 1.560 . . 1 . . . . . . . . 5791 1
82 . 1 1 10 10 ALA HB3 H 1 1.560 . . 1 . . . . . . . . 5791 1
83 . 1 1 10 10 ALA C C 13 179.900 . . 1 . . . . . . . . 5791 1
84 . 1 1 11 11 GLU N N 15 116.560 . . 1 . . . . . . . . 5791 1
85 . 1 1 11 11 GLU H H 1 7.973 . . 1 . . . . . . . . 5791 1
86 . 1 1 11 11 GLU CA C 13 58.970 . . 1 . . . . . . . . 5791 1
87 . 1 1 11 11 GLU HA H 1 4.080 . . 1 . . . . . . . . 5791 1
88 . 1 1 11 11 GLU HB3 H 1 2.140 . . 1 . . . . . . . . 5791 1
89 . 1 1 11 11 GLU HB2 H 1 2.140 . . 1 . . . . . . . . 5791 1
90 . 1 1 11 11 GLU HG3 H 1 2.370 . . 2 . . . . . . . . 5791 1
91 . 1 1 11 11 GLU HG2 H 1 2.430 . . 2 . . . . . . . . 5791 1
92 . 1 1 11 11 GLU C C 13 179.300 . . 1 . . . . . . . . 5791 1
93 . 1 1 12 12 TYR N N 15 120.200 . . 1 . . . . . . . . 5791 1
94 . 1 1 12 12 TYR H H 1 8.138 . . 1 . . . . . . . . 5791 1
95 . 1 1 12 12 TYR CA C 13 61.100 . . 1 . . . . . . . . 5791 1
96 . 1 1 12 12 TYR HA H 1 4.120 . . 1 . . . . . . . . 5791 1
97 . 1 1 12 12 TYR HB3 H 1 2.950 . . 2 . . . . . . . . 5791 1
98 . 1 1 12 12 TYR HB2 H 1 3.210 . . 2 . . . . . . . . 5791 1
99 . 1 1 12 12 TYR HD1 H 1 7.085 . . 1 . . . . . . . . 5791 1
100 . 1 1 12 12 TYR HE1 H 1 6.836 . . 1 . . . . . . . . 5791 1
101 . 1 1 12 12 TYR HE2 H 1 6.836 . . 1 . . . . . . . . 5791 1
102 . 1 1 12 12 TYR HD2 H 1 7.085 . . 1 . . . . . . . . 5791 1
103 . 1 1 12 12 TYR C C 13 177.820 . . 1 . . . . . . . . 5791 1
104 . 1 1 13 13 ALA N N 15 117.400 . . 1 . . . . . . . . 5791 1
105 . 1 1 13 13 ALA H H 1 8.530 . . 1 . . . . . . . . 5791 1
106 . 1 1 13 13 ALA CA C 13 52.450 . . 1 . . . . . . . . 5791 1
107 . 1 1 13 13 ALA HA H 1 4.260 . . 1 . . . . . . . . 5791 1
108 . 1 1 13 13 ALA HB1 H 1 1.350 . . 1 . . . . . . . . 5791 1
109 . 1 1 13 13 ALA HB2 H 1 1.350 . . 1 . . . . . . . . 5791 1
110 . 1 1 13 13 ALA HB3 H 1 1.350 . . 1 . . . . . . . . 5791 1
111 . 1 1 13 13 ALA C C 13 176.300 . . 1 . . . . . . . . 5791 1
112 . 1 1 14 14 GLY N N 15 107.130 . . 1 . . . . . . . . 5791 1
113 . 1 1 14 14 GLY H H 1 8.018 . . 1 . . . . . . . . 5791 1
114 . 1 1 14 14 GLY CA C 13 47.600 . . 1 . . . . . . . . 5791 1
115 . 1 1 14 14 GLY HA3 H 1 3.990 . . 1 . . . . . . . . 5791 1
116 . 1 1 14 14 GLY HA2 H 1 3.990 . . 1 . . . . . . . . 5791 1
117 . 1 1 14 14 GLY C C 13 179.400 . . 1 . . . . . . . . 5791 1
118 . 1 1 15 15 VAL N N 15 111.300 . . 1 . . . . . . . . 5791 1
119 . 1 1 15 15 VAL H H 1 7.823 . . 1 . . . . . . . . 5791 1
120 . 1 1 15 15 VAL CA C 13 58.100 . . 1 . . . . . . . . 5791 1
121 . 1 1 15 15 VAL HA H 1 4.850 . . 1 . . . . . . . . 5791 1
122 . 1 1 15 15 VAL HB H 1 2.160 . . 1 . . . . . . . . 5791 1
123 . 1 1 15 15 VAL HG21 H 1 0.815 . . 2 . . . . . . . . 5791 1
124 . 1 1 15 15 VAL HG22 H 1 0.815 . . 2 . . . . . . . . 5791 1
125 . 1 1 15 15 VAL HG23 H 1 0.815 . . 2 . . . . . . . . 5791 1
126 . 1 1 15 15 VAL HG11 H 1 0.765 . . 2 . . . . . . . . 5791 1
127 . 1 1 15 15 VAL HG12 H 1 0.765 . . 2 . . . . . . . . 5791 1
128 . 1 1 15 15 VAL HG13 H 1 0.765 . . 2 . . . . . . . . 5791 1
129 . 1 1 15 15 VAL C C 13 173.870 . . 1 . . . . . . . . 5791 1
130 . 1 1 16 16 SER N N 15 115.100 . . 1 . . . . . . . . 5791 1
131 . 1 1 16 16 SER H H 1 8.560 . . 1 . . . . . . . . 5791 1
132 . 1 1 16 16 SER CA C 13 58.120 . . 1 . . . . . . . . 5791 1
133 . 1 1 16 16 SER HA H 1 4.470 . . 1 . . . . . . . . 5791 1
134 . 1 1 16 16 SER HB3 H 1 4.050 . . 2 . . . . . . . . 5791 1
135 . 1 1 16 16 SER HB2 H 1 4.420 . . 2 . . . . . . . . 5791 1
136 . 1 1 16 16 SER C C 13 177.830 . . 1 . . . . . . . . 5791 1
137 . 1 1 17 17 TYR N N 15 122.590 . . 1 . . . . . . . . 5791 1
138 . 1 1 17 17 TYR H H 1 9.102 . . 1 . . . . . . . . 5791 1
139 . 1 1 17 17 TYR HA H 1 3.803 . . 1 . . . . . . . . 5791 1
140 . 1 1 17 17 TYR HB3 H 1 2.907 . . 2 . . . . . . . . 5791 1
141 . 1 1 17 17 TYR HB2 H 1 2.976 . . 2 . . . . . . . . 5791 1
142 . 1 1 17 17 TYR HD1 H 1 6.540 . . 1 . . . . . . . . 5791 1
143 . 1 1 17 17 TYR HE1 H 1 6.510 . . 1 . . . . . . . . 5791 1
144 . 1 1 17 17 TYR HE2 H 1 6.510 . . 1 . . . . . . . . 5791 1
145 . 1 1 17 17 TYR HD2 H 1 6.540 . . 1 . . . . . . . . 5791 1
146 . 1 1 17 17 TYR C C 13 176.120 . . 1 . . . . . . . . 5791 1
147 . 1 1 18 18 GLN N N 15 118.300 . . 1 . . . . . . . . 5791 1
148 . 1 1 18 18 GLN H H 1 8.645 . . 1 . . . . . . . . 5791 1
149 . 1 1 18 18 GLN CA C 13 55.950 . . 1 . . . . . . . . 5791 1
150 . 1 1 18 18 GLN HA H 1 3.791 . . 1 . . . . . . . . 5791 1
151 . 1 1 18 18 GLN HB3 H 1 1.974 . . 2 . . . . . . . . 5791 1
152 . 1 1 18 18 GLN HB2 H 1 2.130 . . 2 . . . . . . . . 5791 1
153 . 1 1 18 18 GLN HG3 H 1 2.391 . . 2 . . . . . . . . 5791 1
154 . 1 1 18 18 GLN HG2 H 1 2.443 . . 2 . . . . . . . . 5791 1
155 . 1 1 18 18 GLN NE2 N 15 118.800 . . 1 . . . . . . . . 5791 1
156 . 1 1 18 18 GLN HE21 H 1 7.590 . . 2 . . . . . . . . 5791 1
157 . 1 1 18 18 GLN HE22 H 1 6.960 . . 2 . . . . . . . . 5791 1
158 . 1 1 18 18 GLN C C 13 177.990 . . 1 . . . . . . . . 5791 1
159 . 1 1 19 19 THR N N 15 118.130 . . 1 . . . . . . . . 5791 1
160 . 1 1 19 19 THR H H 1 7.890 . . 1 . . . . . . . . 5791 1
161 . 1 1 19 19 THR CA C 13 66.550 . . 1 . . . . . . . . 5791 1
162 . 1 1 19 19 THR HA H 1 3.780 . . 1 . . . . . . . . 5791 1
163 . 1 1 19 19 THR HB H 1 4.310 . . 1 . . . . . . . . 5791 1
164 . 1 1 19 19 THR HG21 H 1 1.060 . . 1 . . . . . . . . 5791 1
165 . 1 1 19 19 THR HG22 H 1 1.060 . . 1 . . . . . . . . 5791 1
166 . 1 1 19 19 THR HG23 H 1 1.060 . . 1 . . . . . . . . 5791 1
167 . 1 1 19 19 THR C C 13 175.820 . . 1 . . . . . . . . 5791 1
168 . 1 1 20 20 VAL N N 15 120.090 . . 1 . . . . . . . . 5791 1
169 . 1 1 20 20 VAL H H 1 7.680 . . 1 . . . . . . . . 5791 1
170 . 1 1 20 20 VAL CA C 13 67.950 . . 1 . . . . . . . . 5791 1
171 . 1 1 20 20 VAL HA H 1 3.322 . . 1 . . . . . . . . 5791 1
172 . 1 1 20 20 VAL HB H 1 1.860 . . 1 . . . . . . . . 5791 1
173 . 1 1 20 20 VAL HG21 H 1 0.740 . . 2 . . . . . . . . 5791 1
174 . 1 1 20 20 VAL HG22 H 1 0.740 . . 2 . . . . . . . . 5791 1
175 . 1 1 20 20 VAL HG23 H 1 0.740 . . 2 . . . . . . . . 5791 1
176 . 1 1 20 20 VAL CG1 C 13 42.400 . . 1 . . . . . . . . 5791 1
177 . 1 1 20 20 VAL HG11 H 1 0.815 . . 2 . . . . . . . . 5791 1
178 . 1 1 20 20 VAL HG12 H 1 0.815 . . 2 . . . . . . . . 5791 1
179 . 1 1 20 20 VAL HG13 H 1 0.815 . . 2 . . . . . . . . 5791 1
180 . 1 1 20 20 VAL C C 13 176.650 . . 1 . . . . . . . . 5791 1
181 . 1 1 21 21 SER N N 15 113.480 . . 1 . . . . . . . . 5791 1
182 . 1 1 21 21 SER H H 1 8.196 . . 1 . . . . . . . . 5791 1
183 . 1 1 21 21 SER CA C 13 61.850 . . 1 . . . . . . . . 5791 1
184 . 1 1 21 21 SER HA H 1 3.780 . . 1 . . . . . . . . 5791 1
185 . 1 1 21 21 SER HB3 H 1 3.530 . . 2 . . . . . . . . 5791 1
186 . 1 1 21 21 SER HB2 H 1 3.630 . . 2 . . . . . . . . 5791 1
187 . 1 1 21 21 SER C C 13 178.850 . . 1 . . . . . . . . 5791 1
188 . 1 1 22 22 ARG N N 15 120.060 . . 1 . . . . . . . . 5791 1
189 . 1 1 22 22 ARG H H 1 7.910 . . 1 . . . . . . . . 5791 1
190 . 1 1 22 22 ARG CA C 13 60.540 . . 1 . . . . . . . . 5791 1
191 . 1 1 22 22 ARG HA H 1 4.010 . . 1 . . . . . . . . 5791 1
192 . 1 1 22 22 ARG HB3 H 1 1.910 . . 1 . . . . . . . . 5791 1
193 . 1 1 22 22 ARG HB2 H 1 1.910 . . 1 . . . . . . . . 5791 1
194 . 1 1 22 22 ARG HG3 H 1 1.650 . . 1 . . . . . . . . 5791 1
195 . 1 1 22 22 ARG HG2 H 1 1.650 . . 1 . . . . . . . . 5791 1
196 . 1 1 22 22 ARG HD3 H 1 3.140 . . 1 . . . . . . . . 5791 1
197 . 1 1 22 22 ARG HD2 H 1 3.140 . . 1 . . . . . . . . 5791 1
198 . 1 1 22 22 ARG NE N 15 88.100 . . 1 . . . . . . . . 5791 1
199 . 1 1 22 22 ARG HE H 1 7.170 . . 1 . . . . . . . . 5791 1
200 . 1 1 22 22 ARG C C 13 178.300 . . 1 . . . . . . . . 5791 1
201 . 1 1 23 23 VAL N N 15 118.600 . . 1 . . . . . . . . 5791 1
202 . 1 1 23 23 VAL H H 1 7.864 . . 1 . . . . . . . . 5791 1
203 . 1 1 23 23 VAL CA C 13 66.900 . . 1 . . . . . . . . 5791 1
204 . 1 1 23 23 VAL HA H 1 3.530 . . 1 . . . . . . . . 5791 1
205 . 1 1 23 23 VAL HB H 1 2.240 . . 1 . . . . . . . . 5791 1
206 . 1 1 23 23 VAL HG21 H 1 0.970 . . 2 . . . . . . . . 5791 1
207 . 1 1 23 23 VAL HG22 H 1 0.970 . . 2 . . . . . . . . 5791 1
208 . 1 1 23 23 VAL HG23 H 1 0.970 . . 2 . . . . . . . . 5791 1
209 . 1 1 23 23 VAL HG11 H 1 0.950 . . 2 . . . . . . . . 5791 1
210 . 1 1 23 23 VAL HG12 H 1 0.950 . . 2 . . . . . . . . 5791 1
211 . 1 1 23 23 VAL HG13 H 1 0.950 . . 2 . . . . . . . . 5791 1
212 . 1 1 23 23 VAL C C 13 180.400 . . 1 . . . . . . . . 5791 1
213 . 1 1 24 24 VAL N N 15 117.700 . . 1 . . . . . . . . 5791 1
214 . 1 1 24 24 VAL H H 1 8.110 . . 1 . . . . . . . . 5791 1
215 . 1 1 24 24 VAL CA C 13 66.230 . . 1 . . . . . . . . 5791 1
216 . 1 1 24 24 VAL HA H 1 2.120 . . 1 . . . . . . . . 5791 1
217 . 1 1 24 24 VAL HB H 1 2.100 . . 1 . . . . . . . . 5791 1
218 . 1 1 24 24 VAL HG21 H 1 0.987 . . 1 . . . . . . . . 5791 1
219 . 1 1 24 24 VAL HG22 H 1 0.987 . . 1 . . . . . . . . 5791 1
220 . 1 1 24 24 VAL HG23 H 1 0.987 . . 1 . . . . . . . . 5791 1
221 . 1 1 24 24 VAL HG11 H 1 0.987 . . 1 . . . . . . . . 5791 1
222 . 1 1 24 24 VAL HG12 H 1 0.987 . . 1 . . . . . . . . 5791 1
223 . 1 1 24 24 VAL HG13 H 1 0.987 . . 1 . . . . . . . . 5791 1
224 . 1 1 24 24 VAL C C 13 177.060 . . 1 . . . . . . . . 5791 1
225 . 1 1 25 25 ASN N N 15 115.440 . . 1 . . . . . . . . 5791 1
226 . 1 1 25 25 ASN H H 1 8.040 . . 1 . . . . . . . . 5791 1
227 . 1 1 25 25 ASN CA C 13 54.450 . . 1 . . . . . . . . 5791 1
228 . 1 1 25 25 ASN HA H 1 4.680 . . 1 . . . . . . . . 5791 1
229 . 1 1 25 25 ASN HB3 H 1 2.770 . . 2 . . . . . . . . 5791 1
230 . 1 1 25 25 ASN HB2 H 1 2.810 . . 2 . . . . . . . . 5791 1
231 . 1 1 25 25 ASN ND2 N 15 113.580 . . 1 . . . . . . . . 5791 1
232 . 1 1 25 25 ASN HD21 H 1 7.440 . . 2 . . . . . . . . 5791 1
233 . 1 1 25 25 ASN HD22 H 1 6.979 . . 2 . . . . . . . . 5791 1
234 . 1 1 25 25 ASN C C 13 173.340 . . 1 . . . . . . . . 5791 1
235 . 1 1 26 26 GLN N N 15 117.650 . . 1 . . . . . . . . 5791 1
236 . 1 1 26 26 GLN H H 1 8.202 . . 1 . . . . . . . . 5791 1
237 . 1 1 26 26 GLN CA C 13 56.200 . . 1 . . . . . . . . 5791 1
238 . 1 1 26 26 GLN HA H 1 4.230 . . 1 . . . . . . . . 5791 1
239 . 1 1 26 26 GLN HB3 H 1 2.310 . . 2 . . . . . . . . 5791 1
240 . 1 1 26 26 GLN HB2 H 1 2.017 . . 2 . . . . . . . . 5791 1
241 . 1 1 26 26 GLN HG3 H 1 2.240 . . 1 . . . . . . . . 5791 1
242 . 1 1 26 26 GLN HG2 H 1 2.240 . . 1 . . . . . . . . 5791 1
243 . 1 1 26 26 GLN NE2 N 15 118.750 . . 1 . . . . . . . . 5791 1
244 . 1 1 26 26 GLN HE21 H 1 7.460 . . 2 . . . . . . . . 5791 1
245 . 1 1 26 26 GLN HE22 H 1 6.790 . . 2 . . . . . . . . 5791 1
246 . 1 1 26 26 GLN C C 13 175.210 . . 1 . . . . . . . . 5791 1
247 . 1 1 27 27 ALA N N 15 121.400 . . 1 . . . . . . . . 5791 1
248 . 1 1 27 27 ALA H H 1 8.290 . . 1 . . . . . . . . 5791 1
249 . 1 1 27 27 ALA CA C 13 52.100 . . 1 . . . . . . . . 5791 1
250 . 1 1 27 27 ALA HA H 1 4.230 . . 1 . . . . . . . . 5791 1
251 . 1 1 27 27 ALA HB1 H 1 1.420 . . 1 . . . . . . . . 5791 1
252 . 1 1 27 27 ALA HB2 H 1 1.420 . . 1 . . . . . . . . 5791 1
253 . 1 1 27 27 ALA HB3 H 1 1.420 . . 1 . . . . . . . . 5791 1
254 . 1 1 27 27 ALA C C 13 178.500 . . 1 . . . . . . . . 5791 1
255 . 1 1 28 28 SER N N 15 112.540 . . 1 . . . . . . . . 5791 1
256 . 1 1 28 28 SER H H 1 8.160 . . 1 . . . . . . . . 5791 1
257 . 1 1 28 28 SER CA C 13 59.240 . . 1 . . . . . . . . 5791 1
258 . 1 1 28 28 SER HA H 1 4.310 . . 1 . . . . . . . . 5791 1
259 . 1 1 28 28 SER HB3 H 1 3.750 . . 1 . . . . . . . . 5791 1
260 . 1 1 28 28 SER HB2 H 1 3.750 . . 1 . . . . . . . . 5791 1
261 . 1 1 28 28 SER C C 13 174.750 . . 1 . . . . . . . . 5791 1
262 . 1 1 29 29 HIS N N 15 116.830 . . 1 . . . . . . . . 5791 1
263 . 1 1 29 29 HIS H H 1 8.530 . . 1 . . . . . . . . 5791 1
264 . 1 1 29 29 HIS CA C 13 55.100 . . 1 . . . . . . . . 5791 1
265 . 1 1 29 29 HIS HA H 1 4.590 . . 1 . . . . . . . . 5791 1
266 . 1 1 29 29 HIS HB3 H 1 3.210 . . 2 . . . . . . . . 5791 1
267 . 1 1 29 29 HIS HB2 H 1 3.370 . . 2 . . . . . . . . 5791 1
268 . 1 1 29 29 HIS HD2 H 1 7.280 . . 3 . . . . . . . . 5791 1
269 . 1 1 29 29 HIS HE1 H 1 8.760 . . 1 . . . . . . . . 5791 1
270 . 1 1 29 29 HIS C C 13 173.350 . . 1 . . . . . . . . 5791 1
271 . 1 1 30 30 VAL N N 15 119.440 . . 1 . . . . . . . . 5791 1
272 . 1 1 30 30 VAL H H 1 7.590 . . 1 . . . . . . . . 5791 1
273 . 1 1 30 30 VAL CA C 13 60.100 . . 1 . . . . . . . . 5791 1
274 . 1 1 30 30 VAL HA H 1 4.260 . . 1 . . . . . . . . 5791 1
275 . 1 1 30 30 VAL HB H 1 1.924 . . 1 . . . . . . . . 5791 1
276 . 1 1 30 30 VAL HG21 H 1 0.840 . . 2 . . . . . . . . 5791 1
277 . 1 1 30 30 VAL HG22 H 1 0.840 . . 2 . . . . . . . . 5791 1
278 . 1 1 30 30 VAL HG23 H 1 0.840 . . 2 . . . . . . . . 5791 1
279 . 1 1 30 30 VAL HG11 H 1 0.976 . . 2 . . . . . . . . 5791 1
280 . 1 1 30 30 VAL HG12 H 1 0.976 . . 2 . . . . . . . . 5791 1
281 . 1 1 30 30 VAL HG13 H 1 0.976 . . 2 . . . . . . . . 5791 1
282 . 1 1 30 30 VAL C C 13 177.150 . . 1 . . . . . . . . 5791 1
283 . 1 1 31 31 SER N N 15 122.970 . . 1 . . . . . . . . 5791 1
284 . 1 1 31 31 SER H H 1 8.930 . . 1 . . . . . . . . 5791 1
285 . 1 1 31 31 SER CA C 13 58.700 . . 1 . . . . . . . . 5791 1
286 . 1 1 31 31 SER HA H 1 4.330 . . 1 . . . . . . . . 5791 1
287 . 1 1 31 31 SER HB3 H 1 4.020 . . 2 . . . . . . . . 5791 1
288 . 1 1 31 31 SER HB2 H 1 4.240 . . 2 . . . . . . . . 5791 1
289 . 1 1 31 31 SER C C 13 174.320 . . 1 . . . . . . . . 5791 1
290 . 1 1 32 32 ALA N N 15 126.870 . . 1 . . . . . . . . 5791 1
291 . 1 1 32 32 ALA H H 1 8.930 . . 1 . . . . . . . . 5791 1
292 . 1 1 32 32 ALA CA C 13 56.200 . . 1 . . . . . . . . 5791 1
293 . 1 1 32 32 ALA HA H 1 4.100 . . 1 . . . . . . . . 5791 1
294 . 1 1 32 32 ALA HB1 H 1 1.524 . . 1 . . . . . . . . 5791 1
295 . 1 1 32 32 ALA HB2 H 1 1.524 . . 1 . . . . . . . . 5791 1
296 . 1 1 32 32 ALA HB3 H 1 1.524 . . 1 . . . . . . . . 5791 1
297 . 1 1 32 32 ALA C C 13 180.100 . . 1 . . . . . . . . 5791 1
298 . 1 1 33 33 LYS N N 15 116.440 . . 1 . . . . . . . . 5791 1
299 . 1 1 33 33 LYS H H 1 8.376 . . 1 . . . . . . . . 5791 1
300 . 1 1 33 33 LYS CA C 13 58.600 . . 1 . . . . . . . . 5791 1
301 . 1 1 33 33 LYS HA H 1 4.080 . . 1 . . . . . . . . 5791 1
302 . 1 1 33 33 LYS HB3 H 1 1.780 . . 2 . . . . . . . . 5791 1
303 . 1 1 33 33 LYS HB2 H 1 1.870 . . 2 . . . . . . . . 5791 1
304 . 1 1 33 33 LYS HG3 H 1 1.484 . . 1 . . . . . . . . 5791 1
305 . 1 1 33 33 LYS HG2 H 1 1.484 . . 1 . . . . . . . . 5791 1
306 . 1 1 33 33 LYS HD3 H 1 1.550 . . 1 . . . . . . . . 5791 1
307 . 1 1 33 33 LYS HD2 H 1 1.550 . . 1 . . . . . . . . 5791 1
308 . 1 1 33 33 LYS HE3 H 1 3.102 . . 1 . . . . . . . . 5791 1
309 . 1 1 33 33 LYS HE2 H 1 3.102 . . 1 . . . . . . . . 5791 1
310 . 1 1 33 33 LYS C C 13 178.500 . . 1 . . . . . . . . 5791 1
311 . 1 1 34 34 THR N N 15 118.320 . . 1 . . . . . . . . 5791 1
312 . 1 1 34 34 THR H H 1 7.599 . . 1 . . . . . . . . 5791 1
313 . 1 1 34 34 THR CA C 13 65.800 . . 1 . . . . . . . . 5791 1
314 . 1 1 34 34 THR HA H 1 3.806 . . 1 . . . . . . . . 5791 1
315 . 1 1 34 34 THR HB H 1 4.140 . . 1 . . . . . . . . 5791 1
316 . 1 1 34 34 THR HG21 H 1 1.050 . . 1 . . . . . . . . 5791 1
317 . 1 1 34 34 THR HG22 H 1 1.050 . . 1 . . . . . . . . 5791 1
318 . 1 1 34 34 THR HG23 H 1 1.050 . . 1 . . . . . . . . 5791 1
319 . 1 1 34 34 THR C C 13 175.100 . . 1 . . . . . . . . 5791 1
320 . 1 1 35 35 ARG N N 15 121.810 . . 1 . . . . . . . . 5791 1
321 . 1 1 35 35 ARG H H 1 8.480 . . 1 . . . . . . . . 5791 1
322 . 1 1 35 35 ARG CA C 13 60.300 . . 1 . . . . . . . . 5791 1
323 . 1 1 35 35 ARG HA H 1 3.700 . . 1 . . . . . . . . 5791 1
324 . 1 1 35 35 ARG HB3 H 1 1.751 . . 2 . . . . . . . . 5791 1
325 . 1 1 35 35 ARG HB2 H 1 1.954 . . 2 . . . . . . . . 5791 1
326 . 1 1 35 35 ARG HG3 H 1 1.540 . . 1 . . . . . . . . 5791 1
327 . 1 1 35 35 ARG HG2 H 1 1.540 . . 1 . . . . . . . . 5791 1
328 . 1 1 35 35 ARG HD3 H 1 3.216 . . 1 . . . . . . . . 5791 1
329 . 1 1 35 35 ARG HD2 H 1 3.216 . . 1 . . . . . . . . 5791 1
330 . 1 1 35 35 ARG NE N 15 88.700 . . 1 . . . . . . . . 5791 1
331 . 1 1 35 35 ARG HE H 1 7.410 . . 1 . . . . . . . . 5791 1
332 . 1 1 35 35 ARG C C 13 177.950 . . 1 . . . . . . . . 5791 1
333 . 1 1 36 36 GLU N N 15 117.260 . . 1 . . . . . . . . 5791 1
334 . 1 1 36 36 GLU H H 1 8.357 . . 1 . . . . . . . . 5791 1
335 . 1 1 36 36 GLU CA C 13 59.500 . . 1 . . . . . . . . 5791 1
336 . 1 1 36 36 GLU HA H 1 4.050 . . 1 . . . . . . . . 5791 1
337 . 1 1 36 36 GLU HB3 H 1 2.110 . . 1 . . . . . . . . 5791 1
338 . 1 1 36 36 GLU HB2 H 1 2.110 . . 1 . . . . . . . . 5791 1
339 . 1 1 36 36 GLU HG3 H 1 4.311 . . 2 . . . . . . . . 5791 1
340 . 1 1 36 36 GLU HG2 H 1 2.475 . . 2 . . . . . . . . 5791 1
341 . 1 1 36 36 GLU C C 13 179.200 . . 1 . . . . . . . . 5791 1
342 . 1 1 37 37 LYS N N 15 119.380 . . 1 . . . . . . . . 5791 1
343 . 1 1 37 37 LYS H H 1 7.703 . . 1 . . . . . . . . 5791 1
344 . 1 1 37 37 LYS CA C 13 59.300 . . 1 . . . . . . . . 5791 1
345 . 1 1 37 37 LYS HA H 1 4.170 . . 1 . . . . . . . . 5791 1
346 . 1 1 37 37 LYS HB3 H 1 1.950 . . 2 . . . . . . . . 5791 1
347 . 1 1 37 37 LYS HB2 H 1 2.050 . . 2 . . . . . . . . 5791 1
348 . 1 1 37 37 LYS HG3 H 1 1.492 . . 2 . . . . . . . . 5791 1
349 . 1 1 37 37 LYS HG2 H 1 1.541 . . 2 . . . . . . . . 5791 1
350 . 1 1 37 37 LYS HD3 H 1 1.654 . . 1 . . . . . . . . 5791 1
351 . 1 1 37 37 LYS HD2 H 1 1.654 . . 1 . . . . . . . . 5791 1
352 . 1 1 37 37 LYS HE3 H 1 2.981 . . 1 . . . . . . . . 5791 1
353 . 1 1 37 37 LYS HE2 H 1 2.981 . . 1 . . . . . . . . 5791 1
354 . 1 1 37 37 LYS C C 13 179.540 . . 1 . . . . . . . . 5791 1
355 . 1 1 38 38 VAL N N 15 119.790 . . 1 . . . . . . . . 5791 1
356 . 1 1 38 38 VAL H H 1 8.122 . . 1 . . . . . . . . 5791 1
357 . 1 1 38 38 VAL CA C 13 67.160 . . 1 . . . . . . . . 5791 1
358 . 1 1 38 38 VAL HA H 1 3.430 . . 1 . . . . . . . . 5791 1
359 . 1 1 38 38 VAL HB H 1 2.180 . . 1 . . . . . . . . 5791 1
360 . 1 1 38 38 VAL HG21 H 1 0.880 . . 2 . . . . . . . . 5791 1
361 . 1 1 38 38 VAL HG22 H 1 0.880 . . 2 . . . . . . . . 5791 1
362 . 1 1 38 38 VAL HG23 H 1 0.880 . . 2 . . . . . . . . 5791 1
363 . 1 1 38 38 VAL HG11 H 1 0.853 . . 2 . . . . . . . . 5791 1
364 . 1 1 38 38 VAL HG12 H 1 0.853 . . 2 . . . . . . . . 5791 1
365 . 1 1 38 38 VAL HG13 H 1 0.853 . . 2 . . . . . . . . 5791 1
366 . 1 1 38 38 VAL C C 13 177.300 . . 1 . . . . . . . . 5791 1
367 . 1 1 39 39 GLU N N 15 119.900 . . 1 . . . . . . . . 5791 1
368 . 1 1 39 39 GLU H H 1 9.005 . . 1 . . . . . . . . 5791 1
369 . 1 1 39 39 GLU CA C 13 60.200 . . 1 . . . . . . . . 5791 1
370 . 1 1 39 39 GLU HA H 1 4.020 . . 1 . . . . . . . . 5791 1
371 . 1 1 39 39 GLU HB3 H 1 2.112 . . 1 . . . . . . . . 5791 1
372 . 1 1 39 39 GLU HB2 H 1 2.112 . . 1 . . . . . . . . 5791 1
373 . 1 1 39 39 GLU HG3 H 1 1.990 . . 2 . . . . . . . . 5791 1
374 . 1 1 39 39 GLU HG2 H 1 2.435 . . 2 . . . . . . . . 5791 1
375 . 1 1 39 39 GLU C C 13 180.800 . . 1 . . . . . . . . 5791 1
376 . 1 1 40 40 ALA N N 15 122.300 . . 1 . . . . . . . . 5791 1
377 . 1 1 40 40 ALA H H 1 8.330 . . 1 . . . . . . . . 5791 1
378 . 1 1 40 40 ALA CA C 13 54.850 . . 1 . . . . . . . . 5791 1
379 . 1 1 40 40 ALA HA H 1 4.260 . . 1 . . . . . . . . 5791 1
380 . 1 1 40 40 ALA HB1 H 1 1.570 . . 1 . . . . . . . . 5791 1
381 . 1 1 40 40 ALA HB2 H 1 1.570 . . 1 . . . . . . . . 5791 1
382 . 1 1 40 40 ALA HB3 H 1 1.570 . . 1 . . . . . . . . 5791 1
383 . 1 1 40 40 ALA C C 13 180.020 . . 1 . . . . . . . . 5791 1
384 . 1 1 41 41 ALA N N 15 121.100 . . 1 . . . . . . . . 5791 1
385 . 1 1 41 41 ALA H H 1 7.640 . . 1 . . . . . . . . 5791 1
386 . 1 1 41 41 ALA CA C 13 54.860 . . 1 . . . . . . . . 5791 1
387 . 1 1 41 41 ALA HA H 1 4.101 . . 1 . . . . . . . . 5791 1
388 . 1 1 41 41 ALA HB1 H 1 1.720 . . 1 . . . . . . . . 5791 1
389 . 1 1 41 41 ALA HB2 H 1 1.720 . . 1 . . . . . . . . 5791 1
390 . 1 1 41 41 ALA HB3 H 1 1.720 . . 1 . . . . . . . . 5791 1
391 . 1 1 41 41 ALA C C 13 178.650 . . 1 . . . . . . . . 5791 1
392 . 1 1 42 42 MET N N 15 115.330 . . 1 . . . . . . . . 5791 1
393 . 1 1 42 42 MET H H 1 8.410 . . 1 . . . . . . . . 5791 1
394 . 1 1 42 42 MET CA C 13 60.200 . . 1 . . . . . . . . 5791 1
395 . 1 1 42 42 MET HA H 1 3.720 . . 1 . . . . . . . . 5791 1
396 . 1 1 42 42 MET HB3 H 1 1.980 . . 2 . . . . . . . . 5791 1
397 . 1 1 42 42 MET HB2 H 1 2.275 . . 2 . . . . . . . . 5791 1
398 . 1 1 42 42 MET HG3 H 1 2.410 . . 2 . . . . . . . . 5791 1
399 . 1 1 42 42 MET HG2 H 1 2.834 . . 2 . . . . . . . . 5791 1
400 . 1 1 42 42 MET HE1 H 1 1.710 . . 1 . . . . . . . . 5791 1
401 . 1 1 42 42 MET HE2 H 1 1.710 . . 1 . . . . . . . . 5791 1
402 . 1 1 42 42 MET HE3 H 1 1.710 . . 1 . . . . . . . . 5791 1
403 . 1 1 42 42 MET C C 13 178.060 . . 1 . . . . . . . . 5791 1
404 . 1 1 43 43 ALA N N 15 119.950 . . 1 . . . . . . . . 5791 1
405 . 1 1 43 43 ALA H H 1 7.800 . . 1 . . . . . . . . 5791 1
406 . 1 1 43 43 ALA CA C 13 54.240 . . 1 . . . . . . . . 5791 1
407 . 1 1 43 43 ALA HA H 1 4.220 . . 1 . . . . . . . . 5791 1
408 . 1 1 43 43 ALA HB1 H 1 1.506 . . 1 . . . . . . . . 5791 1
409 . 1 1 43 43 ALA HB2 H 1 1.506 . . 1 . . . . . . . . 5791 1
410 . 1 1 43 43 ALA HB3 H 1 1.506 . . 1 . . . . . . . . 5791 1
411 . 1 1 43 43 ALA C C 13 180.200 . . 1 . . . . . . . . 5791 1
412 . 1 1 44 44 GLU N N 15 119.220 . . 1 . . . . . . . . 5791 1
413 . 1 1 44 44 GLU H H 1 8.283 . . 1 . . . . . . . . 5791 1
414 . 1 1 44 44 GLU CA C 13 58.500 . . 1 . . . . . . . . 5791 1
415 . 1 1 44 44 GLU HA H 1 3.980 . . 1 . . . . . . . . 5791 1
416 . 1 1 44 44 GLU HB3 H 1 1.940 . . 2 . . . . . . . . 5791 1
417 . 1 1 44 44 GLU HB2 H 1 2.070 . . 2 . . . . . . . . 5791 1
418 . 1 1 44 44 GLU HG3 H 1 2.410 . . 1 . . . . . . . . 5791 1
419 . 1 1 44 44 GLU HG2 H 1 2.410 . . 1 . . . . . . . . 5791 1
420 . 1 1 44 44 GLU C C 13 178.100 . . 1 . . . . . . . . 5791 1
421 . 1 1 45 45 LEU N N 15 115.200 . . 1 . . . . . . . . 5791 1
422 . 1 1 45 45 LEU H H 1 7.660 . . 1 . . . . . . . . 5791 1
423 . 1 1 45 45 LEU CA C 13 54.200 . . 1 . . . . . . . . 5791 1
424 . 1 1 45 45 LEU HA H 1 4.138 . . 1 . . . . . . . . 5791 1
425 . 1 1 45 45 LEU HB3 H 1 1.491 . . 2 . . . . . . . . 5791 1
426 . 1 1 45 45 LEU HB2 H 1 1.573 . . 2 . . . . . . . . 5791 1
427 . 1 1 45 45 LEU HG H 1 1.234 . . 1 . . . . . . . . 5791 1
428 . 1 1 45 45 LEU HD11 H 1 0.480 . . 2 . . . . . . . . 5791 1
429 . 1 1 45 45 LEU HD12 H 1 0.480 . . 2 . . . . . . . . 5791 1
430 . 1 1 45 45 LEU HD13 H 1 0.480 . . 2 . . . . . . . . 5791 1
431 . 1 1 45 45 LEU HD21 H 1 0.446 . . 2 . . . . . . . . 5791 1
432 . 1 1 45 45 LEU HD22 H 1 0.446 . . 2 . . . . . . . . 5791 1
433 . 1 1 45 45 LEU HD23 H 1 0.446 . . 2 . . . . . . . . 5791 1
434 . 1 1 45 45 LEU C C 13 175.850 . . 1 . . . . . . . . 5791 1
435 . 1 1 46 46 ASN N N 15 115.700 . . 1 . . . . . . . . 5791 1
436 . 1 1 46 46 ASN H H 1 7.770 . . 1 . . . . . . . . 5791 1
437 . 1 1 46 46 ASN CA C 13 53.450 . . 1 . . . . . . . . 5791 1
438 . 1 1 46 46 ASN HA H 1 4.190 . . 1 . . . . . . . . 5791 1
439 . 1 1 46 46 ASN HB3 H 1 2.690 . . 2 . . . . . . . . 5791 1
440 . 1 1 46 46 ASN HB2 H 1 3.110 . . 2 . . . . . . . . 5791 1
441 . 1 1 46 46 ASN ND2 N 15 111.450 . . 1 . . . . . . . . 5791 1
442 . 1 1 46 46 ASN HD21 H 1 7.382 . . 2 . . . . . . . . 5791 1
443 . 1 1 46 46 ASN HD22 H 1 6.743 . . 2 . . . . . . . . 5791 1
444 . 1 1 46 46 ASN C C 13 174.020 . . 1 . . . . . . . . 5791 1
445 . 1 1 47 47 TYR N N 15 118.680 . . 1 . . . . . . . . 5791 1
446 . 1 1 47 47 TYR H H 1 8.367 . . 1 . . . . . . . . 5791 1
447 . 1 1 47 47 TYR CA C 13 58.100 . . 1 . . . . . . . . 5791 1
448 . 1 1 47 47 TYR HA H 1 4.138 . . 1 . . . . . . . . 5791 1
449 . 1 1 47 47 TYR HB3 H 1 2.511 . . 2 . . . . . . . . 5791 1
450 . 1 1 47 47 TYR HB2 H 1 2.596 . . 2 . . . . . . . . 5791 1
451 . 1 1 47 47 TYR HD1 H 1 6.793 . . 1 . . . . . . . . 5791 1
452 . 1 1 47 47 TYR HE1 H 1 6.640 . . 1 . . . . . . . . 5791 1
453 . 1 1 47 47 TYR HE2 H 1 6.640 . . 1 . . . . . . . . 5791 1
454 . 1 1 47 47 TYR HD2 H 1 6.793 . . 1 . . . . . . . . 5791 1
455 . 1 1 47 47 TYR C C 13 173.100 . . 1 . . . . . . . . 5791 1
456 . 1 1 48 48 ILE N N 15 128.300 . . 1 . . . . . . . . 5791 1
457 . 1 1 48 48 ILE H H 1 7.616 . . 1 . . . . . . . . 5791 1
458 . 1 1 48 48 ILE CA C 13 56.900 . . 1 . . . . . . . . 5791 1
459 . 1 1 48 48 ILE HA H 1 4.295 . . 1 . . . . . . . . 5791 1
460 . 1 1 48 48 ILE HB H 1 1.592 . . 1 . . . . . . . . 5791 1
461 . 1 1 48 48 ILE HG13 H 1 0.975 . . 1 . . . . . . . . 5791 1
462 . 1 1 48 48 ILE HG12 H 1 1.360 . . 1 . . . . . . . . 5791 1
463 . 1 1 48 48 ILE HD11 H 1 0.734 . . 1 . . . . . . . . 5791 1
464 . 1 1 48 48 ILE HD12 H 1 0.734 . . 1 . . . . . . . . 5791 1
465 . 1 1 48 48 ILE HD13 H 1 0.734 . . 1 . . . . . . . . 5791 1
466 . 1 1 48 48 ILE HG21 H 1 0.765 . . 1 . . . . . . . . 5791 1
467 . 1 1 48 48 ILE HG22 H 1 0.765 . . 1 . . . . . . . . 5791 1
468 . 1 1 48 48 ILE HG23 H 1 0.765 . . 1 . . . . . . . . 5791 1
469 . 1 1 49 49 PRO HA H 1 4.246 . . 1 . . . . . . . . 5791 1
470 . 1 1 49 49 PRO HB3 H 1 1.931 . . 2 . . . . . . . . 5791 1
471 . 1 1 49 49 PRO HB2 H 1 2.287 . . 2 . . . . . . . . 5791 1
472 . 1 1 49 49 PRO HG3 H 1 1.973 . . 2 . . . . . . . . 5791 1
473 . 1 1 49 49 PRO HG2 H 1 2.015 . . 2 . . . . . . . . 5791 1
474 . 1 1 49 49 PRO HD3 H 1 3.654 . . 1 . . . . . . . . 5791 1
475 . 1 1 49 49 PRO HD2 H 1 3.654 . . 1 . . . . . . . . 5791 1
476 . 1 1 49 49 PRO C C 13 174.100 . . 1 . . . . . . . . 5791 1
477 . 1 1 50 50 ASN N N 15 118.670 . . 1 . . . . . . . . 5791 1
478 . 1 1 50 50 ASN H H 1 8.364 . . 1 . . . . . . . . 5791 1
479 . 1 1 50 50 ASN CA C 13 50.850 . . 1 . . . . . . . . 5791 1
480 . 1 1 50 50 ASN HA H 1 4.597 . . 1 . . . . . . . . 5791 1
481 . 1 1 50 50 ASN HB3 H 1 2.775 . . 2 . . . . . . . . 5791 1
482 . 1 1 50 50 ASN HB2 H 1 2.854 . . 2 . . . . . . . . 5791 1
483 . 1 1 50 50 ASN ND2 N 15 112.910 . . 1 . . . . . . . . 5791 1
484 . 1 1 50 50 ASN HD21 H 1 7.610 . . 2 . . . . . . . . 5791 1
485 . 1 1 50 50 ASN HD22 H 1 6.916 . . 2 . . . . . . . . 5791 1
486 . 1 1 50 50 ASN C C 13 173.200 . . 1 . . . . . . . . 5791 1
487 . 1 1 51 51 ARG N N 15 120.970 . . 1 . . . . . . . . 5791 1
488 . 1 1 51 51 ARG H H 1 8.360 . . 1 . . . . . . . . 5791 1
489 . 1 1 51 51 ARG CA C 13 55.650 . . 1 . . . . . . . . 5791 1
490 . 1 1 51 51 ARG HA H 1 4.313 . . 1 . . . . . . . . 5791 1
491 . 1 1 51 51 ARG HB3 H 1 1.805 . . 2 . . . . . . . . 5791 1
492 . 1 1 51 51 ARG HB2 H 1 1.906 . . 2 . . . . . . . . 5791 1
493 . 1 1 51 51 ARG HG3 H 1 1.658 . . 1 . . . . . . . . 5791 1
494 . 1 1 51 51 ARG HG2 H 1 1.658 . . 1 . . . . . . . . 5791 1
495 . 1 1 51 51 ARG HD3 H 1 3.167 . . 1 . . . . . . . . 5791 1
496 . 1 1 51 51 ARG HD2 H 1 3.167 . . 1 . . . . . . . . 5791 1
497 . 1 1 51 51 ARG NE N 15 88.250 . . 1 . . . . . . . . 5791 1
498 . 1 1 51 51 ARG HE H 1 7.214 . . 1 . . . . . . . . 5791 1
499 . 1 1 51 51 ARG C C 13 175.850 . . 1 . . . . . . . . 5791 1
500 . 1 1 52 52 CYS N N 15 118.790 . . 1 . . . . . . . . 5791 1
501 . 1 1 52 52 CYS H H 1 8.389 . . 1 . . . . . . . . 5791 1
502 . 1 1 52 52 CYS CA C 13 53.800 . . 1 . . . . . . . . 5791 1
503 . 1 1 52 52 CYS HA H 1 4.753 . . 1 . . . . . . . . 5791 1
504 . 1 1 52 52 CYS HB3 H 1 3.041 . . 2 . . . . . . . . 5791 1
505 . 1 1 52 52 CYS HB2 H 1 3.278 . . 2 . . . . . . . . 5791 1
506 . 1 1 52 52 CYS C C 13 174.300 . . 1 . . . . . . . . 5791 1
507 . 1 1 53 53 ALA N N 15 124.370 . . 1 . . . . . . . . 5791 1
508 . 1 1 53 53 ALA H H 1 8.184 . . 1 . . . . . . . . 5791 1
509 . 1 1 53 53 ALA CA C 13 51.540 . . 1 . . . . . . . . 5791 1
510 . 1 1 53 53 ALA HA H 1 4.308 . . 1 . . . . . . . . 5791 1
511 . 1 1 53 53 ALA HB1 H 1 1.446 . . 1 . . . . . . . . 5791 1
512 . 1 1 53 53 ALA HB2 H 1 1.446 . . 1 . . . . . . . . 5791 1
513 . 1 1 53 53 ALA HB3 H 1 1.446 . . 1 . . . . . . . . 5791 1
514 . 1 1 53 53 ALA C C 13 175.800 . . 1 . . . . . . . . 5791 1
515 . 1 1 54 54 GLN N N 15 118.780 . . 1 . . . . . . . . 5791 1
516 . 1 1 54 54 GLN H H 1 8.216 . . 1 . . . . . . . . 5791 1
517 . 1 1 54 54 GLN CA C 13 55.950 . . 1 . . . . . . . . 5791 1
518 . 1 1 54 54 GLN HA H 1 4.231 . . 1 . . . . . . . . 5791 1
519 . 1 1 54 54 GLN HB3 H 1 1.993 . . 2 . . . . . . . . 5791 1
520 . 1 1 54 54 GLN HB2 H 1 2.076 . . 2 . . . . . . . . 5791 1
521 . 1 1 54 54 GLN HG3 H 1 2.356 . . 1 . . . . . . . . 5791 1
522 . 1 1 54 54 GLN HG2 H 1 2.356 . . 1 . . . . . . . . 5791 1
523 . 1 1 54 54 GLN NE2 N 15 113.850 . . 1 . . . . . . . . 5791 1
524 . 1 1 54 54 GLN HE21 H 1 6.857 . . 2 . . . . . . . . 5791 1
525 . 1 1 54 54 GLN HE22 H 1 7.534 . . 2 . . . . . . . . 5791 1
526 . 1 1 54 54 GLN C C 13 174.700 . . 1 . . . . . . . . 5791 1
527 . 1 1 55 55 GLN N N 15 120.360 . . 1 . . . . . . . . 5791 1
528 . 1 1 55 55 GLN H H 1 8.256 . . 1 . . . . . . . . 5791 1
529 . 1 1 55 55 GLN CA C 13 55.650 . . 1 . . . . . . . . 5791 1
530 . 1 1 55 55 GLN HA H 1 4.303 . . 1 . . . . . . . . 5791 1
531 . 1 1 55 55 GLN HB3 H 1 1.978 . . 2 . . . . . . . . 5791 1
532 . 1 1 55 55 GLN HB2 H 1 2.079 . . 2 . . . . . . . . 5791 1
533 . 1 1 55 55 GLN HG3 H 1 2.349 . . 1 . . . . . . . . 5791 1
534 . 1 1 55 55 GLN HG2 H 1 2.349 . . 1 . . . . . . . . 5791 1
535 . 1 1 55 55 GLN NE2 N 15 112.320 . . 1 . . . . . . . . 5791 1
536 . 1 1 55 55 GLN HE21 H 1 7.529 . . 2 . . . . . . . . 5791 1
537 . 1 1 55 55 GLN HE22 H 1 6.846 . . 2 . . . . . . . . 5791 1
538 . 1 1 55 55 GLN C C 13 173.800 . . 1 . . . . . . . . 5791 1
539 . 1 1 56 56 LEU N N 15 122.220 . . 1 . . . . . . . . 5791 1
540 . 1 1 56 56 LEU H H 1 8.140 . . 1 . . . . . . . . 5791 1
541 . 1 1 56 56 LEU CA C 13 56.800 . . 1 . . . . . . . . 5791 1
542 . 1 1 56 56 LEU HA H 1 4.334 . . 1 . . . . . . . . 5791 1
543 . 1 1 56 56 LEU HB3 H 1 1.614 . . 2 . . . . . . . . 5791 1
544 . 1 1 56 56 LEU HB2 H 1 1.679 . . 2 . . . . . . . . 5791 1
545 . 1 1 56 56 LEU HG H 1 1.589 . . 1 . . . . . . . . 5791 1
546 . 1 1 56 56 LEU HD11 H 1 0.938 . . 1 . . . . . . . . 5791 1
547 . 1 1 56 56 LEU HD12 H 1 0.938 . . 1 . . . . . . . . 5791 1
548 . 1 1 56 56 LEU HD13 H 1 0.938 . . 1 . . . . . . . . 5791 1
549 . 1 1 56 56 LEU HD21 H 1 0.938 . . 1 . . . . . . . . 5791 1
550 . 1 1 56 56 LEU HD22 H 1 0.938 . . 1 . . . . . . . . 5791 1
551 . 1 1 56 56 LEU HD23 H 1 0.938 . . 1 . . . . . . . . 5791 1
552 . 1 1 56 56 LEU C C 13 175.100 . . 1 . . . . . . . . 5791 1
553 . 1 1 57 57 ALA N N 15 123.690 . . 1 . . . . . . . . 5791 1
554 . 1 1 57 57 ALA H H 1 8.110 . . 1 . . . . . . . . 5791 1
555 . 1 1 57 57 ALA CA C 13 52.800 . . 1 . . . . . . . . 5791 1
556 . 1 1 57 57 ALA HA H 1 4.314 . . 1 . . . . . . . . 5791 1
557 . 1 1 57 57 ALA HB1 H 1 1.424 . . 1 . . . . . . . . 5791 1
558 . 1 1 57 57 ALA HB2 H 1 1.424 . . 1 . . . . . . . . 5791 1
559 . 1 1 57 57 ALA HB3 H 1 1.424 . . 1 . . . . . . . . 5791 1
560 . 1 1 57 57 ALA C C 13 176.200 . . 1 . . . . . . . . 5791 1
561 . 1 1 58 58 GLY N N 15 107.500 . . 1 . . . . . . . . 5791 1
562 . 1 1 58 58 GLY H H 1 8.237 . . 1 . . . . . . . . 5791 1
563 . 1 1 58 58 GLY CA C 13 44.150 . . 1 . . . . . . . . 5791 1
564 . 1 1 58 58 GLY HA3 H 1 3.976 . . 2 . . . . . . . . 5791 1
565 . 1 1 58 58 GLY HA2 H 1 4.346 . . 2 . . . . . . . . 5791 1
566 . 1 1 58 58 GLY C C 13 172.150 . . 1 . . . . . . . . 5791 1
567 . 1 1 59 59 LYS N N 15 120.400 . . 1 . . . . . . . . 5791 1
568 . 1 1 59 59 LYS H H 1 8.078 . . 1 . . . . . . . . 5791 1
569 . 1 1 59 59 LYS CA C 13 55.650 . . 1 . . . . . . . . 5791 1
570 . 1 1 59 59 LYS HA H 1 4.329 . . 1 . . . . . . . . 5791 1
571 . 1 1 59 59 LYS HB3 H 1 1.773 . . 2 . . . . . . . . 5791 1
572 . 1 1 59 59 LYS HB2 H 1 1.863 . . 2 . . . . . . . . 5791 1
573 . 1 1 59 59 LYS HG3 H 1 1.428 . . 1 . . . . . . . . 5791 1
574 . 1 1 59 59 LYS HG2 H 1 1.428 . . 1 . . . . . . . . 5791 1
575 . 1 1 59 59 LYS HD3 H 1 1.632 . . 1 . . . . . . . . 5791 1
576 . 1 1 59 59 LYS HD2 H 1 1.632 . . 1 . . . . . . . . 5791 1
577 . 1 1 59 59 LYS C C 13 175.400 . . 1 . . . . . . . . 5791 1
578 . 1 1 60 60 GLN N N 15 121.000 . . 1 . . . . . . . . 5791 1
579 . 1 1 60 60 GLN H H 1 8.410 . . 1 . . . . . . . . 5791 1
580 . 1 1 60 60 GLN CA C 13 54.300 . . 1 . . . . . . . . 5791 1
581 . 1 1 60 60 GLN HA H 1 4.346 . . 1 . . . . . . . . 5791 1
582 . 1 1 60 60 GLN HB3 H 1 1.966 . . 2 . . . . . . . . 5791 1
583 . 1 1 60 60 GLN HB2 H 1 2.091 . . 2 . . . . . . . . 5791 1
584 . 1 1 60 60 GLN HG3 H 1 2.351 . . 1 . . . . . . . . 5791 1
585 . 1 1 60 60 GLN HG2 H 1 2.351 . . 1 . . . . . . . . 5791 1
586 . 1 1 60 60 GLN NE2 N 15 112.430 . . 1 . . . . . . . . 5791 1
587 . 1 1 60 60 GLN HE21 H 1 6.732 . . 2 . . . . . . . . 5791 1
588 . 1 1 60 60 GLN HE22 H 1 7.456 . . 2 . . . . . . . . 5791 1
589 . 1 1 60 60 GLN C C 13 173.700 . . 1 . . . . . . . . 5791 1
590 . 1 1 61 61 SER N N 15 117.600 . . 1 . . . . . . . . 5791 1
591 . 1 1 61 61 SER H H 1 8.263 . . 1 . . . . . . . . 5791 1
592 . 1 1 61 61 SER CA C 13 55.800 . . 1 . . . . . . . . 5791 1
593 . 1 1 61 61 SER HA H 1 4.456 . . 1 . . . . . . . . 5791 1
594 . 1 1 61 61 SER HB3 H 1 3.832 . . 1 . . . . . . . . 5791 1
595 . 1 1 61 61 SER HB2 H 1 3.832 . . 1 . . . . . . . . 5791 1
596 . 1 1 62 62 LEU N N 15 129.750 . . 1 . . . . . . . . 5791 1
597 . 1 1 62 62 LEU CA C 13 56.700 . . 1 . . . . . . . . 5791 1
598 . 1 1 62 62 LEU HA H 1 4.187 . . 1 . . . . . . . . 5791 1
599 . 1 1 62 62 LEU HB3 H 1 1.613 . . 1 . . . . . . . . 5791 1
600 . 1 1 62 62 LEU HB2 H 1 1.613 . . 1 . . . . . . . . 5791 1
601 . 1 1 62 62 LEU HD11 H 1 0.852 . . 1 . . . . . . . . 5791 1
602 . 1 1 62 62 LEU HD12 H 1 0.852 . . 1 . . . . . . . . 5791 1
603 . 1 1 62 62 LEU HD13 H 1 0.852 . . 1 . . . . . . . . 5791 1
604 . 1 1 62 62 LEU HD21 H 1 0.852 . . 1 . . . . . . . . 5791 1
605 . 1 1 62 62 LEU HD22 H 1 0.852 . . 1 . . . . . . . . 5791 1
606 . 1 1 62 62 LEU HD23 H 1 0.852 . . 1 . . . . . . . . 5791 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 5791
_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 . 5791 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 . 3 2 1 1 DC H5' H 1 3.726 . . 1 . . . . . . . . 5791 2
2 . 3 2 1 1 DC H5'' H 1 3.726 . . 1 . . . . . . . . 5791 2
3 . 3 2 1 1 DC H4' H 1 4.066 . . 1 . . . . . . . . 5791 2
4 . 3 2 1 1 DC H3' H 1 4.695 . . 1 . . . . . . . . 5791 2
5 . 3 2 1 1 DC H2' H 1 1.861 . . 1 . . . . . . . . 5791 2
6 . 3 2 1 1 DC H2'' H 1 2.368 . . 1 . . . . . . . . 5791 2
7 . 3 2 1 1 DC H1' H 1 5.729 . . 1 . . . . . . . . 5791 2
8 . 3 2 1 1 DC H5 H 1 5.877 . . 3 . . . . . . . . 5791 2
9 . 3 2 1 1 DC H6 H 1 7.596 . . 3 . . . . . . . . 5791 2
10 . 3 2 2 2 DG H5' H 1 3.952 . . 1 . . . . . . . . 5791 2
11 . 3 2 2 2 DG H5'' H 1 4.233 . . 1 . . . . . . . . 5791 2
12 . 3 2 2 2 DG H4' H 1 4.137 . . 1 . . . . . . . . 5791 2
13 . 3 2 2 2 DG H3' H 1 5.002 . . 1 . . . . . . . . 5791 2
14 . 3 2 2 2 DG H2' H 1 2.720 . . 1 . . . . . . . . 5791 2
15 . 3 2 2 2 DG H2'' H 1 2.816 . . 1 . . . . . . . . 5791 2
16 . 3 2 2 2 DG H1' H 1 5.527 . . 1 . . . . . . . . 5791 2
17 . 3 2 2 2 DG H8 H 1 7.958 . . 3 . . . . . . . . 5791 2
18 . 3 2 3 3 DA H5' H 1 3.923 . . 1 . . . . . . . . 5791 2
19 . 3 2 3 3 DA H5'' H 1 4.124 . . 1 . . . . . . . . 5791 2
20 . 3 2 3 3 DA H4' H 1 4.475 . . 1 . . . . . . . . 5791 2
21 . 3 2 3 3 DA H3' H 1 5.013 . . 1 . . . . . . . . 5791 2
22 . 3 2 3 3 DA H2' H 1 2.640 . . 1 . . . . . . . . 5791 2
23 . 3 2 3 3 DA H2'' H 1 2.921 . . 1 . . . . . . . . 5791 2
24 . 3 2 3 3 DA H1' H 1 6.252 . . 1 . . . . . . . . 5791 2
25 . 3 2 3 3 DA H8 H 1 8.243 . . 3 . . . . . . . . 5791 2
26 . 3 2 3 3 DA H2 H 1 7.638 . . 3 . . . . . . . . 5791 2
27 . 3 2 4 4 DT H5' H 1 3.856 . . 1 . . . . . . . . 5791 2
28 . 3 2 4 4 DT H5'' H 1 4.268 . . 1 . . . . . . . . 5791 2
29 . 3 2 4 4 DT H4' H 1 3.824 . . 1 . . . . . . . . 5791 2
30 . 3 2 4 4 DT H3' H 1 4.916 . . 1 . . . . . . . . 5791 2
31 . 3 2 4 4 DT H2' H 1 1.871 . . 1 . . . . . . . . 5791 2
32 . 3 2 4 4 DT H2'' H 1 2.235 . . 1 . . . . . . . . 5791 2
33 . 3 2 4 4 DT H1' H 1 5.525 . . 1 . . . . . . . . 5791 2
34 . 3 2 4 4 DT H71 H 1 1.414 . . 2 . . . . . . . . 5791 2
35 . 3 2 4 4 DT H72 H 1 1.414 . . 2 . . . . . . . . 5791 2
36 . 3 2 4 4 DT H73 H 1 1.414 . . 2 . . . . . . . . 5791 2
37 . 3 2 4 4 DT H6 H 1 7.075 . . 3 . . . . . . . . 5791 2
38 . 3 2 5 5 DA H5' H 1 3.960 . . 1 . . . . . . . . 5791 2
39 . 3 2 5 5 DA H5'' H 1 4.120 . . 1 . . . . . . . . 5791 2
40 . 3 2 5 5 DA H4' H 1 4.423 . . 1 . . . . . . . . 5791 2
41 . 3 2 5 5 DA H3' H 1 5.051 . . 1 . . . . . . . . 5791 2
42 . 3 2 5 5 DA H2' H 1 2.639 . . 1 . . . . . . . . 5791 2
43 . 3 2 5 5 DA H2'' H 1 2.794 . . 1 . . . . . . . . 5791 2
44 . 3 2 5 5 DA H1' H 1 5.772 . . 1 . . . . . . . . 5791 2
45 . 3 2 5 5 DA H8 H 1 8.150 . . 3 . . . . . . . . 5791 2
46 . 3 2 5 5 DA H2 H 1 7.365 . . 3 . . . . . . . . 5791 2
47 . 3 2 6 6 DA H4' H 1 4.325 . . 1 . . . . . . . . 5791 2
48 . 3 2 6 6 DA H3' H 1 4.975 . . 1 . . . . . . . . 5791 2
49 . 3 2 6 6 DA H2' H 1 2.538 . . 1 . . . . . . . . 5791 2
50 . 3 2 6 6 DA H2'' H 1 2.773 . . 1 . . . . . . . . 5791 2
51 . 3 2 6 6 DA H1' H 1 5.849 . . 1 . . . . . . . . 5791 2
52 . 3 2 6 6 DA H8 H 1 7.985 . . 3 . . . . . . . . 5791 2
53 . 3 2 6 6 DA H2 H 1 7.490 . . 3 . . . . . . . . 5791 2
54 . 3 2 7 7 DG H5' H 1 3.790 . . 1 . . . . . . . . 5791 2
55 . 3 2 7 7 DG H5'' H 1 3.946 . . 1 . . . . . . . . 5791 2
56 . 3 2 7 7 DG H4' H 1 4.105 . . 1 . . . . . . . . 5791 2
57 . 3 2 7 7 DG H3' H 1 4.758 . . 1 . . . . . . . . 5791 2
58 . 3 2 7 7 DG H2' H 1 2.442 . . 1 . . . . . . . . 5791 2
59 . 3 2 7 7 DG H2'' H 1 2.608 . . 1 . . . . . . . . 5791 2
60 . 3 2 7 7 DG H1' H 1 5.484 . . 1 . . . . . . . . 5791 2
61 . 3 2 7 7 DG H8 H 1 7.498 . . 3 . . . . . . . . 5791 2
62 . 3 2 8 8 DA H5' H 1 4.125 . . 1 . . . . . . . . 5791 2
63 . 3 2 8 8 DA H5'' H 1 4.300 . . 1 . . . . . . . . 5791 2
64 . 3 2 8 8 DA H4' H 1 4.234 . . 1 . . . . . . . . 5791 2
65 . 3 2 8 8 DA H3' H 1 4.875 . . 1 . . . . . . . . 5791 2
66 . 3 2 8 8 DA H2' H 1 2.456 . . 1 . . . . . . . . 5791 2
67 . 3 2 8 8 DA H2'' H 1 2.877 . . 1 . . . . . . . . 5791 2
68 . 3 2 8 8 DA H1' H 1 6.147 . . 1 . . . . . . . . 5791 2
69 . 3 2 8 8 DA H8 H 1 8.000 . . 3 . . . . . . . . 5791 2
70 . 3 2 9 9 DT H5' H 1 4.020 . . 1 . . . . . . . . 5791 2
71 . 3 2 9 9 DT H5'' H 1 4.020 . . 1 . . . . . . . . 5791 2
72 . 3 2 9 9 DT H4' H 1 3.804 . . 1 . . . . . . . . 5791 2
73 . 3 2 9 9 DT H3' H 1 4.790 . . 1 . . . . . . . . 5791 2
74 . 3 2 9 9 DT H2' H 1 2.084 . . 1 . . . . . . . . 5791 2
75 . 3 2 9 9 DT H2'' H 1 2.498 . . 1 . . . . . . . . 5791 2
76 . 3 2 9 9 DT H1' H 1 5.704 . . 1 . . . . . . . . 5791 2
77 . 3 2 9 9 DT H71 H 1 1.279 . . 2 . . . . . . . . 5791 2
78 . 3 2 9 9 DT H72 H 1 1.279 . . 2 . . . . . . . . 5791 2
79 . 3 2 9 9 DT H73 H 1 1.279 . . 2 . . . . . . . . 5791 2
80 . 3 2 9 9 DT H6 H 1 7.095 . . 3 . . . . . . . . 5791 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 5791
_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 . 5791 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 . 4 3 1 1 DA H4' H 1 4.105 . . 1 . . . . . . . . 5791 3
2 . 4 3 1 1 DA H3' H 1 5.256 . . 1 . . . . . . . . 5791 3
3 . 4 3 1 1 DA H2' H 1 2.609 . . 1 . . . . . . . . 5791 3
4 . 4 3 1 1 DA H2'' H 1 2.934 . . 1 . . . . . . . . 5791 3
5 . 4 3 1 1 DA H1' H 1 6.255 . . 1 . . . . . . . . 5791 3
6 . 4 3 1 1 DA H8 H 1 8.230 . . 3 . . . . . . . . 5791 3
7 . 4 3 1 1 DA H2 H 1 7.453 . . 3 . . . . . . . . 5791 3
8 . 4 3 2 2 DT H5' H 1 3.967 . . 1 . . . . . . . . 5791 3
9 . 4 3 2 2 DT H5'' H 1 4.123 . . 1 . . . . . . . . 5791 3
10 . 4 3 2 2 DT H4' H 1 4.190 . . 1 . . . . . . . . 5791 3
11 . 4 3 2 2 DT H3' H 1 4.840 . . 1 . . . . . . . . 5791 3
12 . 4 3 2 2 DT H2' H 1 2.110 . . 1 . . . . . . . . 5791 3
13 . 4 3 2 2 DT H2'' H 1 2.476 . . 1 . . . . . . . . 5791 3
14 . 4 3 2 2 DT H1' H 1 5.519 . . 1 . . . . . . . . 5791 3
15 . 4 3 2 2 DT H71 H 1 1.282 . . 2 . . . . . . . . 5791 3
16 . 4 3 2 2 DT H72 H 1 1.282 . . 2 . . . . . . . . 5791 3
17 . 4 3 2 2 DT H73 H 1 1.282 . . 2 . . . . . . . . 5791 3
18 . 4 3 2 2 DT H6 H 1 7.139 . . 3 . . . . . . . . 5791 3
19 . 4 3 3 3 DC H5' H 1 4.024 . . 1 . . . . . . . . 5791 3
20 . 4 3 3 3 DC H5'' H 1 4.245 . . 1 . . . . . . . . 5791 3
21 . 4 3 3 3 DC H4' H 1 4.050 . . 1 . . . . . . . . 5791 3
22 . 4 3 3 3 DC H3' H 1 4.760 . . 1 . . . . . . . . 5791 3
23 . 4 3 3 3 DC H2' H 1 2.132 . . 1 . . . . . . . . 5791 3
24 . 4 3 3 3 DC H2'' H 1 2.525 . . 1 . . . . . . . . 5791 3
25 . 4 3 3 3 DC H1' H 1 6.004 . . 1 . . . . . . . . 5791 3
26 . 4 3 3 3 DC H5 H 1 5.926 . . 3 . . . . . . . . 5791 3
27 . 4 3 3 3 DC H6 H 1 7.549 . . 3 . . . . . . . . 5791 3
28 . 4 3 4 4 DT H4' H 1 4.035 . . 1 . . . . . . . . 5791 3
29 . 4 3 4 4 DT H3' H 1 4.987 . . 1 . . . . . . . . 5791 3
30 . 4 3 4 4 DT H2' H 1 1.940 . . 1 . . . . . . . . 5791 3
31 . 4 3 4 4 DT H2'' H 1 2.240 . . 1 . . . . . . . . 5791 3
32 . 4 3 4 4 DT H1' H 1 5.964 . . 1 . . . . . . . . 5791 3
33 . 4 3 4 4 DT H71 H 1 1.583 . . 2 . . . . . . . . 5791 3
34 . 4 3 4 4 DT H72 H 1 1.583 . . 2 . . . . . . . . 5791 3
35 . 4 3 4 4 DT H73 H 1 1.583 . . 2 . . . . . . . . 5791 3
36 . 4 3 4 4 DT H6 H 1 7.401 . . 3 . . . . . . . . 5791 3
37 . 4 3 5 5 DT H4' H 1 3.953 . . 1 . . . . . . . . 5791 3
38 . 4 3 5 5 DT H3' H 1 4.942 . . 1 . . . . . . . . 5791 3
39 . 4 3 5 5 DT H2' H 1 2.202 . . 1 . . . . . . . . 5791 3
40 . 4 3 5 5 DT H2'' H 1 2.518 . . 1 . . . . . . . . 5791 3
41 . 4 3 5 5 DT H1' H 1 5.696 . . 1 . . . . . . . . 5791 3
42 . 4 3 5 5 DT H71 H 1 1.695 . . 2 . . . . . . . . 5791 3
43 . 4 3 5 5 DT H72 H 1 1.695 . . 2 . . . . . . . . 5791 3
44 . 4 3 5 5 DT H73 H 1 1.695 . . 2 . . . . . . . . 5791 3
45 . 4 3 5 5 DT H6 H 1 7.409 . . 3 . . . . . . . . 5791 3
46 . 4 3 6 6 DA H4' H 1 4.245 . . 1 . . . . . . . . 5791 3
47 . 4 3 6 6 DA H3' H 1 5.124 . . 1 . . . . . . . . 5791 3
48 . 4 3 6 6 DA H2' H 1 2.694 . . 1 . . . . . . . . 5791 3
49 . 4 3 6 6 DA H2'' H 1 2.935 . . 1 . . . . . . . . 5791 3
50 . 4 3 6 6 DA H1' H 1 6.258 . . 1 . . . . . . . . 5791 3
51 . 4 3 6 6 DA H8 H 1 8.359 . . 3 . . . . . . . . 5791 3
52 . 4 3 6 6 DA H2 H 1 7.358 . . 3 . . . . . . . . 5791 3
53 . 4 3 7 7 DT H5' H 1 3.951 . . 1 . . . . . . . . 5791 3
54 . 4 3 7 7 DT H5'' H 1 4.120 . . 1 . . . . . . . . 5791 3
55 . 4 3 7 7 DT H4' H 1 3.815 . . 1 . . . . . . . . 5791 3
56 . 4 3 7 7 DT H3' H 1 4.785 . . 1 . . . . . . . . 5791 3
57 . 4 3 7 7 DT H2' H 1 2.000 . . 1 . . . . . . . . 5791 3
58 . 4 3 7 7 DT H2'' H 1 2.389 . . 1 . . . . . . . . 5791 3
59 . 4 3 7 7 DT H1' H 1 5.921 . . 1 . . . . . . . . 5791 3
60 . 4 3 7 7 DT H71 H 1 1.401 . . 2 . . . . . . . . 5791 3
61 . 4 3 7 7 DT H72 H 1 1.401 . . 2 . . . . . . . . 5791 3
62 . 4 3 7 7 DT H73 H 1 1.401 . . 2 . . . . . . . . 5791 3
63 . 4 3 7 7 DT H6 H 1 7.187 . . 3 . . . . . . . . 5791 3
64 . 4 3 8 8 DC H4' H 1 3.913 . . 1 . . . . . . . . 5791 3
65 . 4 3 8 8 DC H3' H 1 4.812 . . 1 . . . . . . . . 5791 3
66 . 4 3 8 8 DC H2' H 1 2.026 . . 1 . . . . . . . . 5791 3
67 . 4 3 8 8 DC H2'' H 1 2.372 . . 1 . . . . . . . . 5791 3
68 . 4 3 8 8 DC H1' H 1 5.690 . . 1 . . . . . . . . 5791 3
69 . 4 3 8 8 DC H5 H 1 5.691 . . 3 . . . . . . . . 5791 3
70 . 4 3 8 8 DC H6 H 1 7.471 . . 3 . . . . . . . . 5791 3
71 . 4 3 9 9 DG H4' H 1 4.135 . . 1 . . . . . . . . 5791 3
72 . 4 3 9 9 DG H3' H 1 4.986 . . 1 . . . . . . . . 5791 3
73 . 4 3 9 9 DG H2' H 1 2.604 . . 1 . . . . . . . . 5791 3
74 . 4 3 9 9 DG H2'' H 1 2.604 . . 1 . . . . . . . . 5791 3
75 . 4 3 9 9 DG H8 H 1 7.919 . . 3 . . . . . . . . 5791 3
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