###################################
# 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 5370
_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 $sample_1 . 5370 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 DC H5 H 1 5.95 0.005 . 1 . . . . . . . . 5370 1
2 . 1 1 1 1 DC H1' H 1 5.98 0.005 . 1 . . . . . . . . 5370 1
3 . 1 1 1 1 DC H2' H 1 2.03 0.005 . 1 . . . . . . . . 5370 1
4 . 1 1 1 1 DC H2'' H 1 2.48 0.005 . 1 . . . . . . . . 5370 1
5 . 1 1 1 1 DC H3' H 1 4.66 0.005 . 1 . . . . . . . . 5370 1
6 . 1 1 1 1 DC H4' H 1 4.09 0.005 . 1 . . . . . . . . 5370 1
7 . 1 1 1 1 DC H41 H 1 7.91 0.005 . 1 . . . . . . . . 5370 1
8 . 1 1 1 1 DC H42 H 1 6.93 0.005 . 1 . . . . . . . . 5370 1
9 . 1 1 1 1 DC H6 H 1 7.72 0.005 . 1 . . . . . . . . 5370 1
10 . 1 1 2 2 DC H5 H 1 5.74 0.005 . 1 . . . . . . . . 5370 1
11 . 1 1 2 2 DC H1' H 1 5.28 0.005 . 1 . . . . . . . . 5370 1
12 . 1 1 2 2 DC H2' H 1 1.83 0.005 . 1 . . . . . . . . 5370 1
13 . 1 1 2 2 DC H2'' H 1 2.13 0.005 . 1 . . . . . . . . 5370 1
14 . 1 1 2 2 DC H3' H 1 4.78 0.005 . 1 . . . . . . . . 5370 1
15 . 1 1 2 2 DC H4' H 1 4.01 0.005 . 1 . . . . . . . . 5370 1
16 . 1 1 2 2 DC H41 H 1 8.73 0.005 . 1 . . . . . . . . 5370 1
17 . 1 1 2 2 DC H42 H 1 6.81 0.005 . 1 . . . . . . . . 5370 1
18 . 1 1 2 2 DC H6 H 1 7.47 0.005 . 1 . . . . . . . . 5370 1
19 . 1 1 3 3 DA H2 H 1 7.41 0.005 . 1 . . . . . . . . 5370 1
20 . 1 1 3 3 DA H1' H 1 5.56 0.005 . 1 . . . . . . . . 5370 1
21 . 1 1 3 3 DA H2' H 1 2.76 0.005 . 1 . . . . . . . . 5370 1
22 . 1 1 3 3 DA H2'' H 1 2.76 0.005 . 1 . . . . . . . . 5370 1
23 . 1 1 3 3 DA H3' H 1 5.01 0.005 . 1 . . . . . . . . 5370 1
24 . 1 1 3 3 DA H4' H 1 4.32 0.005 . 1 . . . . . . . . 5370 1
25 . 1 1 3 3 DA H8 H 1 8.25 0.005 . 1 . . . . . . . . 5370 1
26 . 1 1 4 4 DA H2 H 1 7.31 0.005 . 1 . . . . . . . . 5370 1
27 . 1 1 4 4 DA H1' H 1 5.48 0.005 . 1 . . . . . . . . 5370 1
28 . 1 1 4 4 DA H2' H 1 2.76 0.005 . 1 . . . . . . . . 5370 1
29 . 1 1 4 4 DA H2'' H 1 2.71 0.005 . 1 . . . . . . . . 5370 1
30 . 1 1 4 4 DA H3' H 1 5.05 0.005 . 1 . . . . . . . . 5370 1
31 . 1 1 4 4 DA H4' H 1 4.35 0.005 . 1 . . . . . . . . 5370 1
32 . 1 1 4 4 DA H8 H 1 8.19 0.005 . 1 . . . . . . . . 5370 1
33 . 1 1 5 5 DA H2 H 1 7.66 0.005 . 1 . . . . . . . . 5370 1
34 . 1 1 5 5 DA H1' H 1 5.94 0.005 . 1 . . . . . . . . 5370 1
35 . 1 1 5 5 DA H2' H 1 2.63 0.005 . 1 . . . . . . . . 5370 1
36 . 1 1 5 5 DA H2'' H 1 2.71 0.005 . 1 . . . . . . . . 5370 1
37 . 1 1 5 5 DA H3' H 1 4.98 0.005 . 1 . . . . . . . . 5370 1
38 . 1 1 5 5 DA H4' H 1 4.15 0.005 . 1 . . . . . . . . 5370 1
39 . 1 1 5 5 DA H8 H 1 8.08 0.005 . 1 . . . . . . . . 5370 1
40 . 1 1 6 6 DG H1' H 1 5.11 0.005 . 1 . . . . . . . . 5370 1
41 . 1 1 6 6 DG H2' H 1 1.93 0.005 . 1 . . . . . . . . 5370 1
42 . 1 1 6 6 DG H2'' H 1 2.54 0.005 . 1 . . . . . . . . 5370 1
43 . 1 1 6 6 DG H3' H 1 4.72 0.005 . 1 . . . . . . . . 5370 1
44 . 1 1 6 6 DG H4' H 1 3.28 0.005 . 1 . . . . . . . . 5370 1
45 . 1 1 6 6 DG H1 H 1 12.54 0.005 . 1 . . . . . . . . 5370 1
46 . 1 1 6 6 DG H21 H 1 7.76 0.005 . 1 . . . . . . . . 5370 1
47 . 1 1 6 6 DG H8 H 1 7.13 0.005 . 1 . . . . . . . . 5370 1
48 . 1 1 7 7 DA H2 H 1 8.04 0.005 . 1 . . . . . . . . 5370 1
49 . 1 1 7 7 DA H1' H 1 5.56 0.005 . 1 . . . . . . . . 5370 1
50 . 1 1 7 7 DA H2' H 1 2.06 0.005 . 1 . . . . . . . . 5370 1
51 . 1 1 7 7 DA H2'' H 1 2.63 0.005 . 1 . . . . . . . . 5370 1
52 . 1 1 7 7 DA H3' H 1 4.74 0.005 . 1 . . . . . . . . 5370 1
53 . 1 1 7 7 DA H4' H 1 3.04 0.005 . 1 . . . . . . . . 5370 1
54 . 1 1 7 7 DA H8 H 1 7.62 0.005 . 1 . . . . . . . . 5370 1
55 . 1 1 8 8 DG H1' H 1 5.42 0.005 . 1 . . . . . . . . 5370 1
56 . 1 1 8 8 DG H2' H 1 2.41 0.005 . 1 . . . . . . . . 5370 1
57 . 1 1 8 8 DG H2'' H 1 2.48 0.005 . 1 . . . . . . . . 5370 1
58 . 1 1 8 8 DG H3' H 1 4.90 0.005 . 1 . . . . . . . . 5370 1
59 . 1 1 8 8 DG H4' H 1 4.03 0.005 . 1 . . . . . . . . 5370 1
60 . 1 1 8 8 DG H1 H 1 12.23 0.005 . 1 . . . . . . . . 5370 1
61 . 1 1 8 8 DG H21 H 1 6.58 0.005 . 1 . . . . . . . . 5370 1
62 . 1 1 8 8 DG H8 H 1 7.43 0.005 . 1 . . . . . . . . 5370 1
63 . 1 1 9 9 DA H2 H 1 7.61 0.005 . 1 . . . . . . . . 5370 1
64 . 1 1 9 9 DA H1' H 1 5.40 0.005 . 1 . . . . . . . . 5370 1
65 . 1 1 9 9 DA H2' H 1 2.19 0.005 . 1 . . . . . . . . 5370 1
66 . 1 1 9 9 DA H2'' H 1 2.70 0.005 . 1 . . . . . . . . 5370 1
67 . 1 1 9 9 DA H3' H 1 4.91 0.005 . 1 . . . . . . . . 5370 1
68 . 1 1 9 9 DA H4' H 1 3.82 0.005 . 1 . . . . . . . . 5370 1
69 . 1 1 9 9 DA H8 H 1 7.93 0.005 . 1 . . . . . . . . 5370 1
70 . 1 1 10 10 DA H2 H 1 7.94 0.005 . 1 . . . . . . . . 5370 1
71 . 1 1 10 10 DA H1' H 1 6.04 0.005 . 1 . . . . . . . . 5370 1
72 . 1 1 10 10 DA H2' H 1 2.56 0.005 . 1 . . . . . . . . 5370 1
73 . 1 1 10 10 DA H2'' H 1 2.73 0.005 . 1 . . . . . . . . 5370 1
74 . 1 1 10 10 DA H3' H 1 5.02 0.005 . 1 . . . . . . . . 5370 1
75 . 1 1 10 10 DA H4' H 1 4.27 0.005 . 1 . . . . . . . . 5370 1
76 . 1 1 10 10 DA H8 H 1 7.91 0.005 . 1 . . . . . . . . 5370 1
77 . 1 1 11 11 DG H1' H 1 5.39 0.005 . 1 . . . . . . . . 5370 1
78 . 1 1 11 11 DG H2' H 1 2.03 0.005 . 1 . . . . . . . . 5370 1
79 . 1 1 11 11 DG H2'' H 1 2.15 0.005 . 1 . . . . . . . . 5370 1
80 . 1 1 11 11 DG H3' H 1 4.63 0.005 . 1 . . . . . . . . 5370 1
81 . 1 1 11 11 DG H4' H 1 3.52 0.005 . 1 . . . . . . . . 5370 1
82 . 1 1 11 11 DG H1 H 1 12.57 0.005 . 1 . . . . . . . . 5370 1
83 . 1 1 11 11 DG H21 H 1 8.12 0.005 . 1 . . . . . . . . 5370 1
84 . 1 1 11 11 DG H8 H 1 7.20 0.005 . 1 . . . . . . . . 5370 1
85 . 1 1 12 12 DC H5 H 1 4.91 0.005 . 1 . . . . . . . . 5370 1
86 . 1 1 12 12 DC H1' H 1 4.85 0.005 . 1 . . . . . . . . 5370 1
87 . 1 1 12 12 DC H2' H 1 1.41 0.005 . 1 . . . . . . . . 5370 1
88 . 1 1 12 12 DC H2'' H 1 1.83 0.005 . 1 . . . . . . . . 5370 1
89 . 1 1 12 12 DC H3' H 1 4.62 0.005 . 1 . . . . . . . . 5370 1
90 . 1 1 12 12 DC H4' H 1 3.28 0.005 . 1 . . . . . . . . 5370 1
91 . 1 1 12 12 DC H41 H 1 8.16 0.005 . 1 . . . . . . . . 5370 1
92 . 1 1 12 12 DC H42 H 1 6.11 0.005 . 1 . . . . . . . . 5370 1
93 . 1 1 12 12 DC H6 H 1 6.96 0.005 . 1 . . . . . . . . 5370 1
94 . 1 1 13 13 DG H1' H 1 6.18 0.005 . 1 . . . . . . . . 5370 1
95 . 1 1 13 13 DG H2' H 1 2.36 0.005 . 1 . . . . . . . . 5370 1
96 . 1 1 13 13 DG H2'' H 1 2.64 0.005 . 1 . . . . . . . . 5370 1
97 . 1 1 13 13 DG H3' H 1 4.69 0.005 . 1 . . . . . . . . 5370 1
98 . 1 1 13 13 DG H4' H 1 4.20 0.005 . 1 . . . . . . . . 5370 1
99 . 1 1 13 13 DG H8 H 1 7.87 0.005 . 1 . . . . . . . . 5370 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 5370
_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 . 5370 2
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 . 2 2 1 1 DC H5 H 1 5.89 0.005 . 1 . . . . . . . . 5370 2
2 . 2 2 1 1 DC H1' H 1 5.76 0.005 . 1 . . . . . . . . 5370 2
3 . 2 2 1 1 DC H2' H 1 1.70 0.005 . 1 . . . . . . . . 5370 2
4 . 2 2 1 1 DC H2'' H 1 2.33 0.005 . 1 . . . . . . . . 5370 2
5 . 2 2 1 1 DC H3' H 1 4.67 0.005 . 1 . . . . . . . . 5370 2
6 . 2 2 1 1 DC H4' H 1 4.04 0.005 . 1 . . . . . . . . 5370 2
7 . 2 2 1 1 DC H41 H 1 8.35 0.005 . 1 . . . . . . . . 5370 2
8 . 2 2 1 1 DC H42 H 1 7.02 0.005 . 1 . . . . . . . . 5370 2
9 . 2 2 1 1 DC H6 H 1 7.58 0.005 . 1 . . . . . . . . 5370 2
10 . 2 2 2 2 DG H1' H 1 5.96 0.005 . 1 . . . . . . . . 5370 2
11 . 2 2 2 2 DG H2' H 1 2.68 0.005 . 1 . . . . . . . . 5370 2
12 . 2 2 2 2 DG H2'' H 1 2.79 0.005 . 1 . . . . . . . . 5370 2
13 . 2 2 2 2 DG H3' H 1 4.99 0.005 . 1 . . . . . . . . 5370 2
14 . 2 2 2 2 DG H4' H 1 4.38 0.005 . 1 . . . . . . . . 5370 2
15 . 2 2 2 2 DG H1 H 1 13.28 0.005 . 1 . . . . . . . . 5370 2
16 . 2 2 2 2 DG H21 H 1 7.23 0.005 . 1 . . . . . . . . 5370 2
17 . 2 2 2 2 DG H8 H 1 7.92 0.005 . 1 . . . . . . . . 5370 2
18 . 2 2 3 3 DC H5 H 1 5.39 0.005 . 1 . . . . . . . . 5370 2
19 . 2 2 3 3 DC H1' H 1 6.04 0.005 . 1 . . . . . . . . 5370 2
20 . 2 2 3 3 DC H2' H 1 2.06 0.005 . 1 . . . . . . . . 5370 2
21 . 2 2 3 3 DC H2'' H 1 2.61 0.005 . 1 . . . . . . . . 5370 2
22 . 2 2 3 3 DC H3' H 1 4.67 0.005 . 1 . . . . . . . . 5370 2
23 . 2 2 3 3 DC H4' H 1 4.35 0.005 . 1 . . . . . . . . 5370 2
24 . 2 2 3 3 DC H41 H 1 7.96 0.005 . 1 . . . . . . . . 5370 2
25 . 2 2 3 3 DC H42 H 1 6.42 0.005 . 1 . . . . . . . . 5370 2
26 . 2 2 3 3 DC H6 H 1 7.44 0.005 . 1 . . . . . . . . 5370 2
27 . 2 2 4 4 DT H71 H 1 1.52 0.005 . 1 . . . . . . . . 5370 2
28 . 2 2 4 4 DT H72 H 1 1.52 0.005 . 1 . . . . . . . . 5370 2
29 . 2 2 4 4 DT H73 H 1 1.52 0.005 . 1 . . . . . . . . 5370 2
30 . 2 2 4 4 DT H1' H 1 5.85 0.005 . 1 . . . . . . . . 5370 2
31 . 2 2 4 4 DT H2' H 1 1.78 0.005 . 1 . . . . . . . . 5370 2
32 . 2 2 4 4 DT H2'' H 1 2.50 0.005 . 1 . . . . . . . . 5370 2
33 . 2 2 4 4 DT H3' H 1 4.65 0.005 . 1 . . . . . . . . 5370 2
34 . 2 2 4 4 DT H4' H 1 3.45 0.005 . 1 . . . . . . . . 5370 2
35 . 2 2 4 4 DT H3 H 1 14.53 0.005 . 1 . . . . . . . . 5370 2
36 . 2 2 4 4 DT H6 H 1 7.26 0.005 . 1 . . . . . . . . 5370 2
37 . 2 2 5 5 DT H71 H 1 1.57 0.005 . 1 . . . . . . . . 5370 2
38 . 2 2 5 5 DT H72 H 1 1.57 0.005 . 1 . . . . . . . . 5370 2
39 . 2 2 5 5 DT H73 H 1 1.57 0.005 . 1 . . . . . . . . 5370 2
40 . 2 2 5 5 DT H1' H 1 5.76 0.005 . 1 . . . . . . . . 5370 2
41 . 2 2 5 5 DT H2' H 1 1.91 0.005 . 1 . . . . . . . . 5370 2
42 . 2 2 5 5 DT H2'' H 1 2.49 0.005 . 1 . . . . . . . . 5370 2
43 . 2 2 5 5 DT H3' H 1 4.67 0.005 . 1 . . . . . . . . 5370 2
44 . 2 2 5 5 DT H4' H 1 3.40 0.005 . 1 . . . . . . . . 5370 2
45 . 2 2 5 5 DT H3 H 1 14.47 0.005 . 1 . . . . . . . . 5370 2
46 . 2 2 5 5 DT H6 H 1 7.17 0.005 . 1 . . . . . . . . 5370 2
47 . 2 2 6 6 DC H5 H 1 5.53 0.005 . 1 . . . . . . . . 5370 2
48 . 2 2 6 6 DC H1' H 1 6.17 0.005 . 1 . . . . . . . . 5370 2
49 . 2 2 6 6 DC H2' H 1 2.15 0.005 . 1 . . . . . . . . 5370 2
50 . 2 2 6 6 DC H2'' H 1 2.43 0.005 . 1 . . . . . . . . 5370 2
51 . 2 2 6 6 DC H3' H 1 4.88 0.005 . 1 . . . . . . . . 5370 2
52 . 2 2 6 6 DC H4' H 1 3.99 0.005 . 1 . . . . . . . . 5370 2
53 . 2 2 6 6 DC H41 H 1 8.25 0.005 . 1 . . . . . . . . 5370 2
54 . 2 2 6 6 DC H42 H 1 6.69 0.005 . 1 . . . . . . . . 5370 2
55 . 2 2 6 6 DC H6 H 1 7.53 0.005 . 1 . . . . . . . . 5370 2
56 . 2 2 7 7 DT H71 H 1 1.52 0.005 . 1 . . . . . . . . 5370 2
57 . 2 2 7 7 DT H72 H 1 1.52 0.005 . 1 . . . . . . . . 5370 2
58 . 2 2 7 7 DT H73 H 1 1.52 0.005 . 1 . . . . . . . . 5370 2
59 . 2 2 7 7 DT H1' H 1 5.44 0.005 . 1 . . . . . . . . 5370 2
60 . 2 2 7 7 DT H2' H 1 1.91 0.005 . 1 . . . . . . . . 5370 2
61 . 2 2 7 7 DT H2'' H 1 2.37 0.005 . 1 . . . . . . . . 5370 2
62 . 2 2 7 7 DT H3' H 1 4.70 0.005 . 1 . . . . . . . . 5370 2
63 . 2 2 7 7 DT H4' H 1 3.41 0.005 . 1 . . . . . . . . 5370 2
64 . 2 2 7 7 DT H3 H 1 14.41 0.005 . 1 . . . . . . . . 5370 2
65 . 2 2 7 7 DT H6 H 1 7.13 0.005 . 1 . . . . . . . . 5370 2
66 . 2 2 8 8 DC H5 H 1 5.44 0.005 . 1 . . . . . . . . 5370 2
67 . 2 2 8 8 DC H1' H 1 6.10 0.005 . 1 . . . . . . . . 5370 2
68 . 2 2 8 8 DC H2' H 1 2.15 0.005 . 1 . . . . . . . . 5370 2
69 . 2 2 8 8 DC H2'' H 1 2.45 0.005 . 1 . . . . . . . . 5370 2
70 . 2 2 8 8 DC H3' H 1 4.71 0.005 . 1 . . . . . . . . 5370 2
71 . 2 2 8 8 DC H4' H 1 4.06 0.005 . 1 . . . . . . . . 5370 2
72 . 2 2 8 8 DC H41 H 1 7.86 0.005 . 1 . . . . . . . . 5370 2
73 . 2 2 8 8 DC H42 H 1 6.56 0.005 . 1 . . . . . . . . 5370 2
74 . 2 2 8 8 DC H6 H 1 7.52 0.005 . 1 . . . . . . . . 5370 2
75 . 2 2 9 9 DT H71 H 1 1.48 0.005 . 1 . . . . . . . . 5370 2
76 . 2 2 9 9 DT H72 H 1 1.48 0.005 . 1 . . . . . . . . 5370 2
77 . 2 2 9 9 DT H73 H 1 1.48 0.005 . 1 . . . . . . . . 5370 2
78 . 2 2 9 9 DT H1' H 1 5.68 0.005 . 1 . . . . . . . . 5370 2
79 . 2 2 9 9 DT H2' H 1 1.93 0.005 . 1 . . . . . . . . 5370 2
80 . 2 2 9 9 DT H2'' H 1 2.44 0.005 . 1 . . . . . . . . 5370 2
81 . 2 2 9 9 DT H3' H 1 4.68 0.005 . 1 . . . . . . . . 5370 2
82 . 2 2 9 9 DT H4' H 1 3.04 0.005 . 1 . . . . . . . . 5370 2
83 . 2 2 9 9 DT H3 H 1 14.19 0.005 . 1 . . . . . . . . 5370 2
84 . 2 2 9 9 DT H6 H 1 7.16 0.005 . 1 . . . . . . . . 5370 2
85 . 2 2 10 10 DT H71 H 1 1.70 0.005 . 1 . . . . . . . . 5370 2
86 . 2 2 10 10 DT H72 H 1 1.70 0.005 . 1 . . . . . . . . 5370 2
87 . 2 2 10 10 DT H73 H 1 1.70 0.005 . 1 . . . . . . . . 5370 2
88 . 2 2 10 10 DT H1' H 1 5.56 0.005 . 1 . . . . . . . . 5370 2
89 . 2 2 10 10 DT H2' H 1 1.78 0.005 . 1 . . . . . . . . 5370 2
90 . 2 2 10 10 DT H2'' H 1 2.29 0.005 . 1 . . . . . . . . 5370 2
91 . 2 2 10 10 DT H3' H 1 4.62 0.005 . 1 . . . . . . . . 5370 2
92 . 2 2 10 10 DT H4' H 1 3.08 0.005 . 1 . . . . . . . . 5370 2
93 . 2 2 10 10 DT H3 H 1 13.93 0.005 . 1 . . . . . . . . 5370 2
94 . 2 2 10 10 DT H6 H 1 7.26 0.005 . 1 . . . . . . . . 5370 2
95 . 2 2 11 11 DT H71 H 1 1.69 0.005 . 1 . . . . . . . . 5370 2
96 . 2 2 11 11 DT H72 H 1 1.69 0.005 . 1 . . . . . . . . 5370 2
97 . 2 2 11 11 DT H73 H 1 1.69 0.005 . 1 . . . . . . . . 5370 2
98 . 2 2 11 11 DT H1' H 1 5.63 0.005 . 1 . . . . . . . . 5370 2
99 . 2 2 11 11 DT H2' H 1 1.88 0.005 . 1 . . . . . . . . 5370 2
100 . 2 2 11 11 DT H2'' H 1 2.13 0.005 . 1 . . . . . . . . 5370 2
101 . 2 2 11 11 DT H3' H 1 4.86 0.005 . 1 . . . . . . . . 5370 2
102 . 2 2 11 11 DT H4' H 1 3.94 0.005 . 1 . . . . . . . . 5370 2
103 . 2 2 11 11 DT H3 H 1 14.03 0.005 . 1 . . . . . . . . 5370 2
104 . 2 2 11 11 DT H6 H 1 7.20 0.005 . 1 . . . . . . . . 5370 2
105 . 2 2 12 12 DG H1' H 1 5.55 0.005 . 1 . . . . . . . . 5370 2
106 . 2 2 12 12 DG H2' H 1 2.70 0.005 . 1 . . . . . . . . 5370 2
107 . 2 2 12 12 DG H2'' H 1 2.70 0.005 . 1 . . . . . . . . 5370 2
108 . 2 2 12 12 DG H3' H 1 4.97 0.005 . 1 . . . . . . . . 5370 2
109 . 2 2 12 12 DG H4' H 1 4.33 0.005 . 1 . . . . . . . . 5370 2
110 . 2 2 12 12 DG H1 H 1 12.96 0.005 . 1 . . . . . . . . 5370 2
111 . 2 2 12 12 DG H21 H 1 6.81 0.005 . 1 . . . . . . . . 5370 2
112 . 2 2 12 12 DG H8 H 1 7.90 0.005 . 1 . . . . . . . . 5370 2
113 . 2 2 13 13 DG H1' H 1 6.19 0.005 . 1 . . . . . . . . 5370 2
114 . 2 2 13 13 DG H2' H 1 2.39 0.005 . 1 . . . . . . . . 5370 2
115 . 2 2 13 13 DG H2'' H 1 2.54 0.005 . 1 . . . . . . . . 5370 2
116 . 2 2 13 13 DG H3' H 1 4.65 0.005 . 1 . . . . . . . . 5370 2
117 . 2 2 13 13 DG H4' H 1 4.20 0.005 . 1 . . . . . . . . 5370 2
118 . 2 2 13 13 DG H8 H 1 7.85 0.005 . 1 . . . . . . . . 5370 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 5370
_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 . 5370 3
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 . 3 3 1 1 P11 H5 H 1 7.33 0.005 . 1 . . . . . . . . 5370 3
2 . 3 3 1 1 P11 H31 H 1 4.12 0.005 . 1 . . . . . . . . 5370 3
3 . 3 3 1 1 P11 H32 H 1 4.12 0.005 . 1 . . . . . . . . 5370 3
4 . 3 3 1 1 P11 H33 H 1 4.12 0.005 . 1 . . . . . . . . 5370 3
5 . 3 3 1 1 P11 HN1 H 1 9.65 0.005 . 1 . . . . . . . . 5370 3
6 . 3 3 1 1 P11 H4 H 1 7.21 0.005 . 1 . . . . . . . . 5370 3
7 . 3 3 1 1 P11 H8 H 1 6.77 0.005 . 1 . . . . . . . . 5370 3
8 . 3 3 1 1 P11 H10 H 1 7.77 0.005 . 1 . . . . . . . . 5370 3
9 . 3 3 1 1 P11 H111 H 1 4.03 0.005 . 1 . . . . . . . . 5370 3
10 . 3 3 1 1 P11 H112 H 1 4.03 0.005 . 1 . . . . . . . . 5370 3
11 . 3 3 1 1 P11 H113 H 1 4.03 0.005 . 1 . . . . . . . . 5370 3
12 . 3 3 1 1 P11 HN4 H 1 8.24 0.005 . 1 . . . . . . . . 5370 3
13 . 3 3 1 1 P11 H131 H 1 2.91 0.005 . 1 . . . . . . . . 5370 3
14 . 3 3 1 1 P11 H132 H 1 2.94 0.005 . 1 . . . . . . . . 5370 3
15 . 3 3 1 1 P11 H141 H 1 3.70 0.005 . 1 . . . . . . . . 5370 3
16 . 3 3 1 1 P11 H142 H 1 4.01 0.005 . 1 . . . . . . . . 5370 3
17 . 3 3 1 1 P11 HN6 H 1 9.87 0.005 . 1 . . . . . . . . 5370 3
18 . 3 3 1 1 P11 H19 H 1 7.62 0.005 . 1 . . . . . . . . 5370 3
19 . 3 3 1 1 P11 H171 H 1 4.12 0.005 . 1 . . . . . . . . 5370 3
20 . 3 3 1 1 P11 H172 H 1 4.12 0.005 . 1 . . . . . . . . 5370 3
21 . 3 3 1 1 P11 H173 H 1 4.12 0.005 . 1 . . . . . . . . 5370 3
22 . 3 3 1 1 P11 HN7 H 1 8.35 0.005 . 1 . . . . . . . . 5370 3
23 . 3 3 1 1 P11 H211 H 1 2.56 0.005 . 1 . . . . . . . . 5370 3
24 . 3 3 1 1 P11 H212 H 1 3.04 0.005 . 1 . . . . . . . . 5370 3
25 . 3 3 1 1 P11 H221 H 1 3.61 0.005 . 1 . . . . . . . . 5370 3
26 . 3 3 1 1 P11 H222 H 1 4.13 0.005 . 1 . . . . . . . . 5370 3
27 . 3 3 1 1 P11 H10N H 1 11.14 0.005 . 1 . . . . . . . . 5370 3
28 . 3 3 1 1 P11 H27 H 1 7.73 0.005 . 1 . . . . . . . . 5370 3
29 . 3 3 1 1 P11 H251 H 1 4.14 0.005 . 1 . . . . . . . . 5370 3
30 . 3 3 1 1 P11 H252 H 1 4.14 0.005 . 1 . . . . . . . . 5370 3
31 . 3 3 1 1 P11 H253 H 1 4.14 0.005 . 1 . . . . . . . . 5370 3
32 . 3 3 1 1 P11 H11N H 1 9.26 0.005 . 1 . . . . . . . . 5370 3
33 . 3 3 1 1 P11 H30 H 1 6.46 0.005 . 1 . . . . . . . . 5370 3
34 . 3 3 1 1 P11 H331 H 1 3.94 0.005 . 1 . . . . . . . . 5370 3
35 . 3 3 1 1 P11 H332 H 1 3.94 0.005 . 1 . . . . . . . . 5370 3
36 . 3 3 1 1 P11 H333 H 1 3.94 0.005 . 1 . . . . . . . . 5370 3
37 . 3 3 1 1 P11 H14N H 1 8.08 0.005 . 1 . . . . . . . . 5370 3
38 . 3 3 1 1 P11 H351 H 1 2.42 0.005 . 1 . . . . . . . . 5370 3
39 . 3 3 1 1 P11 H352 H 1 2.65 0.005 . 1 . . . . . . . . 5370 3
40 . 3 3 1 1 P11 H361 H 1 3.43 0.005 . 1 . . . . . . . . 5370 3
41 . 3 3 1 1 P11 H362 H 1 3.53 0.005 . 1 . . . . . . . . 5370 3
42 . 3 3 1 1 P11 H16N H 1 8.66 0.005 . 1 . . . . . . . . 5370 3
43 . 3 3 1 1 P11 H371 H 1 3.12 0.005 . 1 . . . . . . . . 5370 3
44 . 3 3 1 1 P11 H372 H 1 3.38 0.005 . 1 . . . . . . . . 5370 3
45 . 3 3 1 1 P11 H381 H 1 1.94 0.005 . 1 . . . . . . . . 5370 3
46 . 3 3 1 1 P11 H382 H 1 1.94 0.005 . 1 . . . . . . . . 5370 3
47 . 3 3 1 1 P11 H17N H 1 8.66 0.005 . 1 . . . . . . . . 5370 3
48 . 3 3 1 1 P11 H391 H 1 3.12 0.005 . 1 . . . . . . . . 5370 3
49 . 3 3 1 1 P11 H392 H 1 3.18 0.005 . 1 . . . . . . . . 5370 3
50 . 3 3 1 1 P11 H401 H 1 2.90 0.005 . 1 . . . . . . . . 5370 3
51 . 3 3 1 1 P11 H402 H 1 2.90 0.005 . 1 . . . . . . . . 5370 3
52 . 3 3 1 1 P11 H403 H 1 2.90 0.005 . 1 . . . . . . . . 5370 3
53 . 3 3 1 1 P11 H411 H 1 2.90 0.005 . 1 . . . . . . . . 5370 3
54 . 3 3 1 1 P11 H412 H 1 2.90 0.005 . 1 . . . . . . . . 5370 3
55 . 3 3 1 1 P11 H413 H 1 2.90 0.005 . 1 . . . . . . . . 5370 3
stop_
save_