###################################
# 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_assigned_chemical_shifts_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1
_Assigned_chem_shift_list.Entry_ID 52637
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name Assigned_chem_shift_list.1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1
_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 '2D 1H-1H NOESY' . . . 52637 1
stop_
loop_
_Chem_shift_software.Software_ID
_Chem_shift_software.Software_label
_Chem_shift_software.Method_ID
_Chem_shift_software.Method_label
_Chem_shift_software.Entry_ID
_Chem_shift_software.Assigned_chem_shift_list_ID
1 $software_1 . . 52637 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID
_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 5MC H1' H 1 5.72 0.08 . . . . . . . 1 5MC H1' . 52637 1
2 . 1 . 1 1 1 5MC H2' H 1 1.27 0.04 . . . . . . . 1 5MC H2' . 52637 1
3 . 1 . 1 1 1 5MC H2'' H 1 2.32 0.08 . . . . . . . 1 5MC H2'' . 52637 1
4 . 1 . 1 1 1 5MC H3' H 1 4.63 0.01 . . . . . . . 1 5MC H3' . 52637 1
5 . 1 . 1 1 1 5MC H4' H 1 3.41 0.06 . . . . . . . 1 5MC H4' . 52637 1
6 . 1 . 1 1 1 5MC H5' H 1 2.49 0.05 . . . . . . . 1 5MC H5' . 52637 1
7 . 1 . 1 1 1 5MC H5'' H 1 3.09 0.07 . . . . . . . 1 5MC H5'' . 52637 1
8 . 1 . 1 1 1 5MC H6 H 1 7.53 0.05 . . . . . . . 1 5MC H6 . 52637 1
9 . 1 . 1 2 2 DG H1 H 1 12.94 0.09 . . . . . . . 2 DG H1 . 52637 1
10 . 1 . 1 2 2 DG H1' H 1 5.79 0.012 . . . . . . . 2 DG H1' . 52637 1
11 . 1 . 1 2 2 DG H2' H 1 4.08 0.03 . . . . . . . 2 DG H2' . 52637 1
12 . 1 . 1 2 2 DG H3' H 1 4.74 0.01 . . . . . . . 2 DG H3' . 52637 1
13 . 1 . 1 2 2 DG H4' H 1 4.22 0.025 . . . . . . . 2 DG H4' . 52637 1
14 . 1 . 1 2 2 DG H5' H 1 4.00 0.039 . . . . . . . 2 DG H5' . 52637 1
15 . 1 . 1 2 2 DG H5'' H 1 4.05 0.024 . . . . . . . 2 DG H5'' . 52637 1
16 . 1 . 1 3 3 5MC H1' H 1 5.54 0.017 . . . . . . . 3 5MC H1' . 52637 1
17 . 1 . 1 3 3 5MC H2' H 1 1.46 0.018 . . . . . . . 3 5MC H2' . 52637 1
18 . 1 . 1 3 3 5MC H2'' H 1 2.48 0.043 . . . . . . . 3 5MC H2'' . 52637 1
19 . 1 . 1 3 3 5MC H3' H 1 4.69 0.075 . . . . . . . 3 5MC H3' . 52637 1
20 . 1 . 1 3 3 5MC H4' H 1 3.81 0.043 . . . . . . . 3 5MC H4' . 52637 1
21 . 1 . 1 3 3 5MC H5' H 1 2.52 0.027 . . . . . . . 3 5MC H5' . 52637 1
22 . 1 . 1 3 3 5MC H5'' H 1 3.41 0.036 . . . . . . . 3 5MC H5'' . 52637 1
23 . 1 . 1 3 3 5MC H6 H 1 7.13 0.074 . . . . . . . 3 5MC H6 . 52637 1
24 . 1 . 1 3 3 5MC H41 H 1 8.13 0.014 . . . . . . . 3 5MC H41 . 52637 1
25 . 1 . 1 3 3 5MC H42 H 1 6.39 0.058 . . . . . . . 3 5MC H42 . 52637 1
26 . 1 . 1 4 4 DA H1' H 1 5.56 0.085 . . . . . . . 4 DA H1' . 52637 1
27 . 1 . 1 4 4 DA H2 H 1 7.23 0.014 . . . . . . . 4 DA H2 . 52637 1
28 . 1 . 1 4 4 DA H2' H 1 5.08 0.058 . . . . . . . 4 DA H2' . 52637 1
29 . 1 . 1 4 4 DA H2'' H 1 3.10 0.043 . . . . . . . 4 DA H2'' . 52637 1
30 . 1 . 1 4 4 DA H3' H 1 4.66 0.018 . . . . . . . 4 DA H3' . 52637 1
31 . 1 . 1 4 4 DA H4' H 1 4.00 0.052 . . . . . . . 4 DA H4' . 52637 1
32 . 1 . 1 4 4 DA H5' H 1 3.62 0.036 . . . . . . . 4 DA H5' . 52637 1
33 . 1 . 1 4 4 DA H5'' H 1 3.72 0.037 . . . . . . . 4 DA H5'' . 52637 1
34 . 1 . 1 4 4 DA H8 H 1 7.06 0.075 . . . . . . . 4 DA H8 . 52637 1
35 . 1 . 1 5 5 5MC H1' H 1 5.80 0.059 . . . . . . . 5 5MC H1' . 52637 1
36 . 1 . 1 5 5 5MC H2' H 1 1.35 0.031 . . . . . . . 5 5MC H2' . 52637 1
37 . 1 . 1 5 5 5MC H2'' H 1 2.28 0.094 . . . . . . . 5 5MC H2'' . 52637 1
38 . 1 . 1 5 5 5MC H3' H 1 4.49 0.075 . . . . . . . 5 5MC H3' . 52637 1
39 . 1 . 1 5 5 5MC H4' H 1 3.97 0.024 . . . . . . . 5 5MC H4' . 52637 1
40 . 1 . 1 5 5 5MC H5' H 1 2.31 0.048 . . . . . . . 5 5MC H5' . 52637 1
41 . 1 . 1 5 5 5MC H5'' H 1 2.99 0.065 . . . . . . . 5 5MC H5'' . 52637 1
42 . 1 . 1 5 5 5MC H6 H 1 7.23 0.047 . . . . . . . 5 5MC H6 . 52637 1
43 . 1 . 1 5 5 5MC H41 H 1 8.24 0.042 . . . . . . . 5 5MC H41 . 52637 1
44 . 1 . 1 5 5 5MC H42 H 1 6.43 0.052 . . . . . . . 5 5MC H42 . 52637 1
45 . 1 . 1 6 6 DG H1 H 1 12.98 0.093 . . . . . . . 6 DG H1 . 52637 1
46 . 1 . 1 6 6 DG H1' H 1 5.76 0.055 . . . . . . . 6 DG H1' . 52637 1
47 . 1 . 1 6 6 DG H2' H 1 4.03 0.081 . . . . . . . 6 DG H2' . 52637 1
48 . 1 . 1 6 6 DG H3' H 1 4.74 0.076 . . . . . . . 6 DG H3' . 52637 1
49 . 1 . 1 6 6 DG H4' H 1 3.88 0.051 . . . . . . . 6 DG H4' . 52637 1
50 . 1 . 1 6 6 DG H5' H 1 3.79 0.027 . . . . . . . 6 DG H5' . 52637 1
51 . 1 . 1 6 6 DG H5'' H 1 3.96 0.093 . . . . . . . 6 DG H5'' . 52637 1
52 . 1 . 1 7 7 5MC H1' H 1 5.55 0.051 . . . . . . . 7 5MC H1' . 52637 1
53 . 1 . 1 7 7 5MC H2' H 1 1.59 0.041 . . . . . . . 7 5MC H2' . 52637 1
54 . 1 . 1 7 7 5MC H2'' H 1 2.44 0.008 . . . . . . . 7 5MC H2'' . 52637 1
55 . 1 . 1 7 7 5MC H3' H 1 4.94 0.064 . . . . . . . 7 5MC H3' . 52637 1
56 . 1 . 1 7 7 5MC H4' H 1 3.97 0.038 . . . . . . . 7 5MC H4' . 52637 1
57 . 1 . 1 7 7 5MC H5' H 1 3.01 0.025 . . . . . . . 7 5MC H5' . 52637 1
58 . 1 . 1 7 7 5MC H5'' H 1 3.41 0.062 . . . . . . . 7 5MC H5'' . 52637 1
59 . 1 . 1 7 7 5MC H6 H 1 6.91 0.019 . . . . . . . 7 5MC H6 . 52637 1
60 . 1 . 1 7 7 5MC H41 H 1 8.12 0.086 . . . . . . . 7 5MC H41 . 52637 1
61 . 1 . 1 7 7 5MC H42 H 1 6.47 0.070 . . . . . . . 7 5MC H42 . 52637 1
62 . 1 . 1 8 8 DG H1 H 1 12.76 0.074 . . . . . . . 8 DG H1 . 52637 1
63 . 1 . 1 8 8 DG H1' H 1 5.92 0.041 . . . . . . . 8 DG H1' . 52637 1
64 . 1 . 1 8 8 DG H2' H 1 2.65 0.057 . . . . . . . 8 DG H2' . 52637 1
65 . 1 . 1 8 8 DG H2'' H 1 2.65 0.025 . . . . . . . 8 DG H2'' . 52637 1
66 . 1 . 1 8 8 DG H3' H 1 4.68 0.063 . . . . . . . 8 DG H3' . 52637 1
67 . 1 . 1 8 8 DG H4' H 1 4.05 0.35 . . . . . . . 8 DG H4' . 52637 1
68 . 1 . 1 8 8 DG H5' H 1 3.65 0.023 . . . . . . . 8 DG H5' . 52637 1
69 . 1 . 1 8 8 DG H5'' H 1 3.96 0.045 . . . . . . . 8 DG H5'' . 52637 1
70 . 1 . 1 8 8 DG H8 H 1 7.99 0.039 . . . . . . . 8 DG H8 . 52637 1
71 . 1 . 1 8 8 DG H22 H 1 6.21 0.058 . . . . . . . 8 DG H22 . 52637 1
72 . 2 . 2 1 1 C H1' H 1 5.78 0.052 . . . . . . . 1 C H1' . 52637 1
73 . 2 . 2 1 1 C H2' H 1 3.98 0.069 . . . . . . . 1 C H2' . 52637 1
74 . 2 . 2 1 1 C H3' H 1 4.69 0.035 . . . . . . . 1 C H3' . 52637 1
75 . 2 . 2 1 1 C H4' H 1 3.84 0.037 . . . . . . . 1 C H4' . 52637 1
76 . 2 . 2 1 1 C H5 H 1 5.08 0.074 . . . . . . . 1 C H5 . 52637 1
77 . 2 . 2 1 1 C H5' H 1 3.71 0.027 . . . . . . . 1 C H5' . 52637 1
78 . 2 . 2 1 1 C H5'' H 1 3.39 0.046 . . . . . . . 1 C H5'' . 52637 1
79 . 2 . 2 1 1 C H6 H 1 7.06 0.014 . . . . . . . 1 C H6 . 52637 1
80 . 2 . 2 1 1 C H41 H 1 8.44 0.025 . . . . . . . 1 C H41 . 52637 1
81 . 2 . 2 1 1 C H42 H 1 6.51 0.041 . . . . . . . 1 C H42 . 52637 1
82 . 2 . 2 2 2 G H1 H 1 12.97 0.017 . . . . . . . 2 G H1 . 52637 1
83 . 2 . 2 2 2 G H1' H 1 5.73 0.062 . . . . . . . 2 G H1' . 52637 1
84 . 2 . 2 2 2 G H2' H 1 4.62 0.024 . . . . . . . 2 G H2' . 52637 1
85 . 2 . 2 2 2 G H3' H 1 5.44 0.096 . . . . . . . 2 G H3' . 52637 1
86 . 2 . 2 2 2 G H5' H 1 3.84 0.034 . . . . . . . 2 G H5' . 52637 1
87 . 2 . 2 2 2 G H5'' H 1 3.35 0.064 . . . . . . . 2 G H5'' . 52637 1
88 . 2 . 2 2 2 G H21 H 1 8.36 0.046 . . . . . . . 2 G H21 . 52637 1
89 . 2 . 2 2 2 G H22 H 1 6.41 0.027 . . . . . . . 2 G H22 . 52637 1
90 . 2 . 2 3 3 C H1' H 1 5.56 0.042 . . . . . . . 3 C H1' . 52637 1
91 . 2 . 2 3 3 C H2' H 1 4.04 0.043 . . . . . . . 3 C H2' . 52637 1
92 . 2 . 2 3 3 C H3' H 1 4.70 0.023 . . . . . . . 3 C H3' . 52637 1
93 . 2 . 2 3 3 C H4' H 1 4.29 0.048 . . . . . . . 3 C H4' . 52637 1
94 . 2 . 2 3 3 C H5 H 1 5.04 0.015 . . . . . . . 3 C H5 . 52637 1
95 . 2 . 2 3 3 C H5' H 1 3.77 0.080 . . . . . . . 3 C H5' . 52637 1
96 . 2 . 2 3 3 C H5'' H 1 3.42 0.077 . . . . . . . 3 C H5'' . 52637 1
97 . 2 . 2 3 3 C H6 H 1 7.13 0.057 . . . . . . . 3 C H6 . 52637 1
98 . 2 . 2 3 3 C H41 H 1 8.22 0.085 . . . . . . . 3 C H41 . 52637 1
99 . 2 . 2 3 3 C H42 H 1 6.71 0.030 . . . . . . . 3 C H42 . 52637 1
100 . 2 . 2 4 4 G H1 H 1 12.96 0.011 . . . . . . . 4 G H1 . 52637 1
101 . 2 . 2 4 4 G H1' H 1 6.20 0.032 . . . . . . . 4 G H1' . 52637 1
102 . 2 . 2 4 4 G H2' H 1 4.06 0.049 . . . . . . . 4 G H2' . 52637 1
103 . 2 . 2 4 4 G H3' H 1 5.06 0.075 . . . . . . . 4 G H3' . 52637 1
104 . 2 . 2 4 4 G H4' H 1 4.60 0.058 . . . . . . . 4 G H4' . 52637 1
105 . 2 . 2 4 4 G H5' H 1 3.79 0.017 . . . . . . . 4 G H5' . 52637 1
106 . 2 . 2 4 4 G H5'' H 1 3.69 0.067 . . . . . . . 4 G H5'' . 52637 1
107 . 2 . 2 5 5 U H1' H 1 5.68 0.032 . . . . . . . 5 U H1' . 52637 1
108 . 2 . 2 5 5 U H2' H 1 4.00 0.074 . . . . . . . 5 U H2' . 52637 1
109 . 2 . 2 5 5 U H3 H 1 12.94 0.093 . . . . . . . 5 U H3 . 52637 1
110 . 2 . 2 5 5 U H3' H 1 4.20 0.025 . . . . . . . 5 U H3' . 52637 1
111 . 2 . 2 5 5 U H4' H 1 4.02 0.047 . . . . . . . 5 U H4' . 52637 1
112 . 2 . 2 5 5 U H5 H 1 5.53 0.055 . . . . . . . 5 U H5 . 52637 1
113 . 2 . 2 5 5 U H5' H 1 3.82 0.063 . . . . . . . 5 U H5' . 52637 1
114 . 2 . 2 5 5 U H5'' H 1 3.41 0.017 . . . . . . . 5 U H5'' . 52637 1
115 . 2 . 2 5 5 U H6 H 1 7.53 0.041 . . . . . . . 5 U H6 . 52637 1
116 . 2 . 2 6 6 G H1 H 1 12.98 0.076 . . . . . . . 6 G H1 . 52637 1
117 . 2 . 2 6 6 G H1' H 1 5.68 0.014 . . . . . . . 6 G H1' . 52637 1
118 . 2 . 2 6 6 G H2' H 1 4.57 0.075 . . . . . . . 6 G H2' . 52637 1
119 . 2 . 2 6 6 G H3' H 1 5.13 0.085 . . . . . . . 6 G H3' . 52637 1
120 . 2 . 2 6 6 G H4' H 1 4.56 0.067 . . . . . . . 6 G H4' . 52637 1
121 . 2 . 2 6 6 G H5' H 1 3.69 0.082 . . . . . . . 6 G H5' . 52637 1
122 . 2 . 2 6 6 G H5'' H 1 3.42 0.040 . . . . . . . 6 G H5'' . 52637 1
123 . 2 . 2 7 7 C H1' H 1 5.84 0.056 . . . . . . . 7 C H1' . 52637 1
124 . 2 . 2 7 7 C H2' H 1 3.93 0.017 . . . . . . . 7 C H2' . 52637 1
125 . 2 . 2 7 7 C H3' H 1 4.56 0.080 . . . . . . . 7 C H3' . 52637 1
126 . 2 . 2 7 7 C H4' H 1 3.63 0.065 . . . . . . . 7 C H4' . 52637 1
127 . 2 . 2 7 7 C H5 H 1 5.04 0.039 . . . . . . . 7 C H5 . 52637 1
128 . 2 . 2 7 7 C H5' H 1 3.82 0.047 . . . . . . . 7 C H5' . 52637 1
129 . 2 . 2 7 7 C H5'' H 1 3.60 0.028 . . . . . . . 7 C H5'' . 52637 1
130 . 2 . 2 7 7 C H6 H 1 7.29 0.042 . . . . . . . 7 C H6 . 52637 1
131 . 2 . 2 7 7 C H41 H 1 8.24 0.057 . . . . . . . 7 C H41 . 52637 1
132 . 2 . 2 7 7 C H42 H 1 6.20 0.066 . . . . . . . 7 C H42 . 52637 1
133 . 2 . 2 8 8 G H1 H 1 12.90 0.037 . . . . . . . 8 G H1 . 52637 1
134 . 2 . 2 8 8 G H1' H 1 5.90 0.063 . . . . . . . 8 G H1' . 52637 1
135 . 2 . 2 8 8 G H2' H 1 4.22 0.027 . . . . . . . 8 G H2' . 52637 1
136 . 2 . 2 8 8 G H3' H 1 4.72 0.047 . . . . . . . 8 G H3' . 52637 1
137 . 2 . 2 8 8 G H4' H 1 4.12 0.058 . . . . . . . 8 G H4' . 52637 1
138 . 2 . 2 8 8 G H5' H 1 3.89 0.014 . . . . . . . 8 G H5' . 52637 1
139 . 2 . 2 8 8 G H5'' H 1 3.85 0.074 . . . . . . . 8 G H5'' . 52637 1
140 . 2 . 2 8 8 G H8 H 1 7.92 0.074 . . . . . . . 8 G H8 . 52637 1
141 . 2 . 2 8 8 G H22 H 1 6.43 0.063 . . . . . . . 8 G H22 . 52637 1
stop_
save_