###################################
# 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_chem_shift_list_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1
_Assigned_chem_shift_list.Entry_ID 25291
_Assigned_chem_shift_list.ID 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 $chemical_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' . . . 25291 1
3 '2D 1H-13C HSQC' . . . 25291 1
7 '2D 1H-31P COSY' . . . 25291 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 $VNMR . . 25291 1
2 $SPARKY . . 25291 1
3 $X-PLOR_NIH . . 25291 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 G C1' C 13 91.48 0.5 . 1 . . . . 1 GUA C1' . 25291 1
2 . 1 1 1 1 G C2' C 13 73.96 0.5 . 1 . . . . 1 GUA C2' . 25291 1
3 . 1 1 1 1 G C3' C 13 72.91 0.5 . 1 . . . . 1 GUA C3' . 25291 1
4 . 1 1 1 1 G C4' C 13 83.42 0.5 . 1 . . . . 1 GUA C4' . 25291 1
5 . 1 1 1 1 G C8 C 13 137.4 0.5 . 1 . . . . 1 GUA C8 . 25291 1
6 . 1 1 1 1 G H1' H 1 5.683 0.005 . 1 . . . . 1 GUA H1' . 25291 1
7 . 1 1 1 1 G H2' H 1 4.832 0.005 . 1 . . . . 1 GUA H2' . 25291 1
8 . 1 1 1 1 G H3' H 1 4.542 0.005 . 1 . . . . 1 GUA H3' . 25291 1
9 . 1 1 1 1 G H4' H 1 4.296 0.005 . 1 . . . . 1 GUA H4' . 25291 1
10 . 1 1 1 1 G H5' H 1 3.986 0.005 . 2 . . . . 1 GUA H5' . 25291 1
11 . 1 1 1 1 G H5'' H 1 3.882 0.005 . 2 . . . . 1 GUA H5'' . 25291 1
12 . 1 1 1 1 G H8 H 1 7.964 0.005 . 1 . . . . 1 GUA H8 . 25291 1
13 . 1 1 2 2 G C1' C 13 91.72 0.5 . 1 . . . . 2 GUA C1' . 25291 1
14 . 1 1 2 2 G C2' C 13 74.34 0.5 . 1 . . . . 2 GUA C2' . 25291 1
15 . 1 1 2 2 G C3' C 13 71.64 0.5 . 1 . . . . 2 GUA C3' . 25291 1
16 . 1 1 2 2 G C8 C 13 135.4 0.5 . 1 . . . . 2 GUA C8 . 25291 1
17 . 1 1 2 2 G H1' H 1 5.854 0.005 . 1 . . . . 2 GUA H1' . 25291 1
18 . 1 1 2 2 G H2' H 1 4.640 0.005 . 1 . . . . 2 GUA H2' . 25291 1
19 . 1 1 2 2 G H3' H 1 4.662 0.005 . 1 . . . . 2 GUA H3' . 25291 1
20 . 1 1 2 2 G H4' H 1 4.530 0.005 . 1 . . . . 2 GUA H4' . 25291 1
21 . 1 1 2 2 G H5' H 1 4.176 0.005 . 1 . . . . 2 GUA H5' . 25291 1
22 . 1 1 2 2 G H1 H 1 12.62 0.005 . 1 . . . . 2 GUA NH . 25291 1
23 . 1 1 2 2 G H8 H 1 7.510 0.005 . 1 . . . . 2 GUA H8 . 25291 1
24 . 1 1 2 2 G P P 31 0.07900 0.05 . 1 . . . . 2 GUA P . 25291 1
25 . 1 1 3 3 A C1' C 13 91.84 0.5 . 1 . . . . 3 ADE C1' . 25291 1
26 . 1 1 3 3 A C2 C 13 152.7 0.5 . 1 . . . . 3 ADE C2 . 25291 1
27 . 1 1 3 3 A C2' C 13 74.44 0.5 . 1 . . . . 3 ADE C2' . 25291 1
28 . 1 1 3 3 A C3' C 13 71.02 0.5 . 1 . . . . 3 ADE C3' . 25291 1
29 . 1 1 3 3 A C8 C 13 137.9 0.5 . 1 . . . . 3 ADE C8 . 25291 1
30 . 1 1 3 3 A H1' H 1 5.985 0.005 . 1 . . . . 3 ADE H1' . 25291 1
31 . 1 1 3 3 A H2 H 1 7.788 0.005 . 1 . . . . 3 ADE H2 . 25291 1
32 . 1 1 3 3 A H2' H 1 4.593 0.005 . 1 . . . . 3 ADE H2' . 25291 1
33 . 1 1 3 3 A H3' H 1 4.616 0.005 . 1 . . . . 3 ADE H3' . 25291 1
34 . 1 1 3 3 A H4' H 1 4.520 0.005 . 1 . . . . 3 ADE H4' . 25291 1
35 . 1 1 3 3 A H5' H 1 4.160 0.005 . 1 . . . . 3 ADE H5' . 25291 1
36 . 1 1 3 3 A H8 H 1 7.860 0.005 . 1 . . . . 3 ADE H8 . 25291 1
37 . 1 1 3 3 A H61 H 1 8.414 0.005 . 1 . . . . 3 ADE NH2A . 25291 1
38 . 1 1 3 3 A H62 H 1 6.968 0.005 . 1 . . . . 3 ADE NH2B . 25291 1
39 . 1 1 3 3 A P P 31 -0.1160 0.05 . 1 . . . . 3 ADE P . 25291 1
40 . 1 1 4 4 C C1' C 13 92.70 0.5 . 1 . . . . 4 CYT C1' . 25291 1
41 . 1 1 4 4 C C2' C 13 74.50 0.5 . 1 . . . . 4 CYT C2' . 25291 1
42 . 1 1 4 4 C C3' C 13 72.30 0.5 . 1 . . . . 4 CYT C3' . 25291 1
43 . 1 1 4 4 C C5 C 13 96.11 0.5 . 1 . . . . 4 CYT C5 . 25291 1
44 . 1 1 4 4 C C6 C 13 139.4 0.5 . 1 . . . . 4 CYT C6 . 25291 1
45 . 1 1 4 4 C H1' H 1 5.370 0.005 . 1 . . . . 4 CYT H1' . 25291 1
46 . 1 1 4 4 C H2' H 1 4.251 0.005 . 1 . . . . 4 CYT H2' . 25291 1
47 . 1 1 4 4 C H3' H 1 4.332 0.005 . 1 . . . . 4 CYT H3' . 25291 1
48 . 1 1 4 4 C H4' H 1 4.417 0.005 . 1 . . . . 4 CYT H4' . 25291 1
49 . 1 1 4 4 C H5 H 1 5.218 0.005 . 1 . . . . 4 CYT H5 . 25291 1
50 . 1 1 4 4 C H5' H 1 4.053 0.005 . 1 . . . . 4 CYT H5' . 25291 1
51 . 1 1 4 4 C H6 H 1 7.455 0.005 . 1 . . . . 4 CYT H6 . 25291 1
52 . 1 1 4 4 C H41 H 1 8.377 0.005 . 1 . . . . 4 CYT NH2A . 25291 1
53 . 1 1 4 4 C H42 H 1 6.962 0.005 . 1 . . . . 4 CYT NH2B . 25291 1
54 . 1 1 4 4 C P P 31 -0.2760 0.05 . 1 . . . . 4 CYT P . 25291 1
55 . 1 1 5 5 U C1' C 13 92.46 0.5 . 1 . . . . 5 URI C1' . 25291 1
56 . 1 1 5 5 U C2' C 13 74.14 0.5 . 1 . . . . 5 URI C2' . 25291 1
57 . 1 1 5 5 U C3' C 13 71.60 0.5 . 1 . . . . 5 URI C3' . 25291 1
58 . 1 1 5 5 U C5 C 13 102.4 0.5 . 1 . . . . 5 URI C5 . 25291 1
59 . 1 1 5 5 U C6 C 13 140.4 0.5 . 1 . . . . 5 URI C6 . 25291 1
60 . 1 1 5 5 U H1' H 1 5.511 0.005 . 1 . . . . 5 URI H1' . 25291 1
61 . 1 1 5 5 U H2' H 1 4.538 0.005 . 1 . . . . 5 URI H2' . 25291 1
62 . 1 1 5 5 U H3' H 1 4.622 0.005 . 1 . . . . 5 URI H3' . 25291 1
63 . 1 1 5 5 U H5 H 1 5.412 0.005 . 1 . . . . 5 URI H5 . 25291 1
64 . 1 1 5 5 U H5' H 1 4.095 0.005 . 1 . . . . 5 URI H5' . 25291 1
65 . 1 1 5 5 U H6 H 1 7.869 0.005 . 1 . . . . 5 URI H6 . 25291 1
66 . 1 1 5 5 U H3 H 1 13.30 0.005 . 1 . . . . 5 URI NH . 25291 1
67 . 1 1 5 5 U P P 31 -0.4370 0.05 . 1 . . . . 5 URI P . 25291 1
68 . 1 1 6 6 A C1' C 13 91.38 0.5 . 1 . . . . 6 ADE C1' . 25291 1
69 . 1 1 6 6 A C2 C 13 151.3 0.5 . 1 . . . . 6 ADE C2 . 25291 1
70 . 1 1 6 6 A C2' C 13 74.58 0.5 . 1 . . . . 6 ADE C2' . 25291 1
71 . 1 1 6 6 A C3' C 13 71.81 0.5 . 1 . . . . 6 ADE C3' . 25291 1
72 . 1 1 6 6 A C8 C 13 138.4 0.5 . 1 . . . . 6 ADE C8 . 25291 1
73 . 1 1 6 6 A H1' H 1 5.973 0.005 . 1 . . . . 6 ADE H1' . 25291 1
74 . 1 1 6 6 A H2 H 1 6.730 0.005 . 1 . . . . 6 ADE H2 . 25291 1
75 . 1 1 6 6 A H2' H 1 4.633 0.005 . 1 . . . . 6 ADE H2' . 25291 1
76 . 1 1 6 6 A H3' H 1 4.743 0.005 . 1 . . . . 6 ADE H3' . 25291 1
77 . 1 1 6 6 A H4' H 1 4.531 0.005 . 1 . . . . 6 ADE H4' . 25291 1
78 . 1 1 6 6 A H5' H 1 4.186 0.005 . 1 . . . . 6 ADE H5' . 25291 1
79 . 1 1 6 6 A H8 H 1 8.132 0.005 . 1 . . . . 6 ADE H8 . 25291 1
80 . 1 1 6 6 A H61 H 1 7.706 0.005 . 1 . . . . 6 ADE NH2A . 25291 1
81 . 1 1 6 6 A P P 31 0.02300 0.05 . 1 . . . . 6 ADE P . 25291 1
82 . 1 1 7 7 G C1' C 13 91.55 0.5 . 1 . . . . 7 GUA C1' . 25291 1
83 . 1 1 7 7 G C2' C 13 74.17 0.5 . 1 . . . . 7 GUA C2' . 25291 1
84 . 1 1 7 7 G C3' C 13 71.12 0.5 . 1 . . . . 7 GUA C3' . 25291 1
85 . 1 1 7 7 G C8 C 13 134.5 0.5 . 1 . . . . 7 GUA C8 . 25291 1
86 . 1 1 7 7 G H1' H 1 5.540 0.005 . 1 . . . . 7 GUA H1' . 25291 1
87 . 1 1 7 7 G H2' H 1 4.322 0.005 . 1 . . . . 7 GUA H2' . 25291 1
88 . 1 1 7 7 G H3' H 1 4.425 0.005 . 1 . . . . 7 GUA H3' . 25291 1
89 . 1 1 7 7 G H4' H 1 4.440 0.005 . 1 . . . . 7 GUA H4' . 25291 1
90 . 1 1 7 7 G H5' H 1 4.072 0.005 . 1 . . . . 7 GUA H5' . 25291 1
91 . 1 1 7 7 G H1 H 1 13.47 0.005 . 1 . . . . 7 GUA NH . 25291 1
92 . 1 1 7 7 G H8 H 1 7.244 0.005 . 1 . . . . 7 GUA H8 . 25291 1
93 . 1 1 8 8 U C1' C 13 92.45 0.5 . 1 . . . . 8 URI C1' . 25291 1
94 . 1 1 8 8 U C2' C 13 74.19 0.5 . 1 . . . . 8 URI C2' . 25291 1
95 . 1 1 8 8 U C3' C 13 71.10 0.5 . 1 . . . . 8 URI C3' . 25291 1
96 . 1 1 8 8 U C5 C 13 101.4 0.5 . 1 . . . . 8 URI C5 . 25291 1
97 . 1 1 8 8 U C6 C 13 140.4 0.5 . 1 . . . . 8 URI C6 . 25291 1
98 . 1 1 8 8 U H1' H 1 5.520 0.005 . 1 . . . . 8 URI H1' . 25291 1
99 . 1 1 8 8 U H2' H 1 4.459 0.005 . 1 . . . . 8 URI H2' . 25291 1
100 . 1 1 8 8 U H3' H 1 4.447 0.005 . 1 . . . . 8 URI H3' . 25291 1
101 . 1 1 8 8 U H5 H 1 5.005 0.005 . 1 . . . . 8 URI H5 . 25291 1
102 . 1 1 8 8 U H5' H 1 4.059 0.005 . 1 . . . . 8 URI H5' . 25291 1
103 . 1 1 8 8 U H6 H 1 7.741 0.005 . 1 . . . . 8 URI H6 . 25291 1
104 . 1 1 8 8 U H3 H 1 14.40 0.005 . 1 . . . . 8 URI NH . 25291 1
105 . 1 1 8 8 U P P 31 -0.7580 0.05 . 1 . . . . 8 URI P . 25291 1
106 . 1 1 9 9 C C1' C 13 93.04 0.5 . 1 . . . . 9 CYT C1' . 25291 1
107 . 1 1 9 9 C C2' C 13 74.59 0.5 . 1 . . . . 9 CYT C2' . 25291 1
108 . 1 1 9 9 C C3' C 13 71.75 0.5 . 1 . . . . 9 CYT C3' . 25291 1
109 . 1 1 9 9 C C5 C 13 96.43 0.5 . 1 . . . . 9 CYT C5 . 25291 1
110 . 1 1 9 9 C C6 C 13 140.3 0.5 . 1 . . . . 9 CYT C6 . 25291 1
111 . 1 1 9 9 C H1' H 1 5.588 0.005 . 1 . . . . 9 CYT H1' . 25291 1
112 . 1 1 9 9 C H2' H 1 4.269 0.005 . 1 . . . . 9 CYT H2' . 25291 1
113 . 1 1 9 9 C H3' H 1 4.443 0.005 . 1 . . . . 9 CYT H3' . 25291 1
114 . 1 1 9 9 C H4' H 1 4.430 0.005 . 1 . . . . 9 CYT H4' . 25291 1
115 . 1 1 9 9 C H5 H 1 5.621 0.005 . 1 . . . . 9 CYT H5 . 25291 1
116 . 1 1 9 9 C H5' H 1 4.059 0.005 . 1 . . . . 9 CYT H5' . 25291 1
117 . 1 1 9 9 C H6 H 1 7.868 0.005 . 1 . . . . 9 CYT H6 . 25291 1
118 . 1 1 9 9 C H41 H 1 8.454 0.005 . 1 . . . . 9 CYT NH2A . 25291 1
119 . 1 1 9 9 C H42 H 1 6.976 0.005 . 1 . . . . 9 CYT NH2B . 25291 1
120 . 1 1 9 9 C P P 31 -0.2580 0.05 . 1 . . . . 9 CYT P . 25291 1
121 . 1 1 10 10 C C1' C 13 91.86 0.5 . 1 . . . . 10 CYT C1' . 25291 1
122 . 1 1 10 10 C C2' C 13 76.35 0.5 . 1 . . . . 10 CYT C2' . 25291 1
123 . 1 1 10 10 C C3' C 13 68.44 0.5 . 1 . . . . 10 CYT C3' . 25291 1
124 . 1 1 10 10 C C5 C 13 97.09 0.5 . 1 . . . . 10 CYT C5 . 25291 1
125 . 1 1 10 10 C C6 C 13 140.3 0.5 . 1 . . . . 10 CYT C6 . 25291 1
126 . 1 1 10 10 C H1' H 1 5.691 0.005 . 1 . . . . 10 CYT H1' . 25291 1
127 . 1 1 10 10 C H2' H 1 4.007 0.005 . 1 . . . . 10 CYT H2' . 25291 1
128 . 1 1 10 10 C H3' H 1 4.155 0.005 . 1 . . . . 10 CYT H3' . 25291 1
129 . 1 1 10 10 C H4' H 1 4.516 0.005 . 1 . . . . 10 CYT H4' . 25291 1
130 . 1 1 10 10 C H5 H 1 5.516 0.005 . 1 . . . . 10 CYT H5 . 25291 1
131 . 1 1 10 10 C H6 H 1 7.663 0.005 . 1 . . . . 10 CYT H6 . 25291 1
132 . 1 1 10 10 C H41 H 1 8.267 0.005 . 1 . . . . 10 CYT NH2A . 25291 1
133 . 1 1 10 10 C P P 31 -0.2230 0.05 . 1 . . . . 10 CYT P . 25291 1
stop_
save_