###################################
# 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 15171
_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' . . . 15171 1
2 '2D 1H-1H TOCSY' . . . 15171 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 LYS H H 1 8.36 0.02 . 1 . . . . 67 LYS H . 15171 1
2 . 1 1 3 3 LYS HA H 1 4.16 0.02 . 1 . . . . 67 LYS HA . 15171 1
3 . 1 1 3 3 LYS HB2 H 1 1.82 0.02 . 2 . . . . 67 LYS HB2 . 15171 1
4 . 1 1 3 3 LYS HB3 H 1 1.71 0.02 . 2 . . . . 67 LYS HB3 . 15171 1
5 . 1 1 3 3 LYS HG2 H 1 1.52 0.02 . 2 . . . . 67 LYS HG2 . 15171 1
6 . 1 1 3 3 LYS HG3 H 1 1.43 0.02 . 2 . . . . 67 LYS HG3 . 15171 1
7 . 1 1 3 3 LYS HE2 H 1 3.02 0.02 . 2 . . . . 67 LYS HE2 . 15171 1
8 . 1 1 4 4 GLY H H 1 8.44 0.02 . 1 . . . . 68 GLY H . 15171 1
9 . 1 1 4 4 GLY HA2 H 1 3.99 0.02 . 1 . . . . 68 GLY HA2 . 15171 1
10 . 1 1 4 4 GLY HA3 H 1 3.81 0.02 . 1 . . . . 68 GLY HA3 . 15171 1
11 . 1 1 5 5 PHE H H 1 8.25 0.02 . 1 . . . . 69 PHE H . 15171 1
12 . 1 1 5 5 PHE HA H 1 4.32 0.02 . 1 . . . . 69 PHE HA . 15171 1
13 . 1 1 5 5 PHE HB2 H 1 3.22 0.02 . 2 . . . . 69 PHE HB2 . 15171 1
14 . 1 1 5 5 PHE HB3 H 1 3.19 0.02 . 2 . . . . 69 PHE HB3 . 15171 1
15 . 1 1 5 5 PHE HD1 H 1 7.19 0.02 . 3 . . . . 69 PHE HD1 . 15171 1
16 . 1 1 5 5 PHE HE1 H 1 7.25 0.02 . 3 . . . . 69 PHE HE1 . 15171 1
17 . 1 1 6 6 ARG H H 1 8.30 0.02 . 1 . . . . 70 ARG H . 15171 1
18 . 1 1 6 6 ARG HA H 1 3.94 0.02 . 1 . . . . 70 ARG HA . 15171 1
19 . 1 1 6 6 ARG HB2 H 1 1.93 0.02 . 2 . . . . 70 ARG HB2 . 15171 1
20 . 1 1 6 6 ARG HB3 H 1 1.87 0.02 . 2 . . . . 70 ARG HB3 . 15171 1
21 . 1 1 6 6 ARG HG2 H 1 1.72 0.02 . 2 . . . . 70 ARG HG2 . 15171 1
22 . 1 1 6 6 ARG HG3 H 1 1.63 0.02 . 2 . . . . 70 ARG HG3 . 15171 1
23 . 1 1 6 6 ARG HD2 H 1 2.95 0.02 . 2 . . . . 70 ARG HD2 . 15171 1
24 . 1 1 7 7 LEU H H 1 7.92 0.02 . 1 . . . . 71 LEU H . 15171 1
25 . 1 1 7 7 LEU HA H 1 4.17 0.02 . 1 . . . . 71 LEU HA . 15171 1
26 . 1 1 7 7 LEU HB2 H 1 1.87 0.02 . 2 . . . . 71 LEU HB2 . 15171 1
27 . 1 1 7 7 LEU HB3 H 1 1.74 0.02 . 2 . . . . 71 LEU HB3 . 15171 1
28 . 1 1 7 7 LEU HG H 1 1.64 0.02 . 1 . . . . 71 LEU HG . 15171 1
29 . 1 1 8 8 VAL H H 1 7.90 0.02 . 1 . . . . 72 VAL H . 15171 1
30 . 1 1 8 8 VAL HA H 1 3.53 0.02 . 1 . . . . 72 VAL HA . 15171 1
31 . 1 1 8 8 VAL HB H 1 2.22 0.02 . 1 . . . . 72 VAL HB . 15171 1
32 . 1 1 8 8 VAL HG11 H 1 1.07 0.02 . 2 . . . . 72 VAL HG1 . 15171 1
33 . 1 1 8 8 VAL HG12 H 1 1.07 0.02 . 2 . . . . 72 VAL HG1 . 15171 1
34 . 1 1 8 8 VAL HG13 H 1 1.07 0.02 . 2 . . . . 72 VAL HG1 . 15171 1
35 . 1 1 8 8 VAL HG21 H 1 0.94 0.02 . 2 . . . . 72 VAL HG2 . 15171 1
36 . 1 1 8 8 VAL HG22 H 1 0.94 0.02 . 2 . . . . 72 VAL HG2 . 15171 1
37 . 1 1 8 8 VAL HG23 H 1 0.94 0.02 . 2 . . . . 72 VAL HG2 . 15171 1
38 . 1 1 9 9 LEU H H 1 7.84 0.02 . 1 . . . . 73 LEU H . 15171 1
39 . 1 1 9 9 LEU HA H 1 3.95 0.02 . 1 . . . . 73 LEU HA . 15171 1
40 . 1 1 9 9 LEU HB2 H 1 1.60 0.02 . 2 . . . . 73 LEU HB2 . 15171 1
41 . 1 1 9 9 LEU HG H 1 1.55 0.02 . 1 . . . . 73 LEU HG . 15171 1
42 . 1 1 9 9 LEU HD11 H 1 0.88 0.02 . 2 . . . . 73 LEU HD1 . 15171 1
43 . 1 1 9 9 LEU HD12 H 1 0.88 0.02 . 2 . . . . 73 LEU HD1 . 15171 1
44 . 1 1 9 9 LEU HD13 H 1 0.88 0.02 . 2 . . . . 73 LEU HD1 . 15171 1
45 . 1 1 10 10 PHE H H 1 8.07 0.02 . 1 . . . . 74 PHE H . 15171 1
46 . 1 1 10 10 PHE HA H 1 4.26 0.02 . 1 . . . . 74 PHE HA . 15171 1
47 . 1 1 10 10 PHE HB2 H 1 3.35 0.02 . 2 . . . . 74 PHE HB2 . 15171 1
48 . 1 1 10 10 PHE HB3 H 1 3.30 0.02 . 2 . . . . 74 PHE HB3 . 15171 1
49 . 1 1 10 10 PHE HD1 H 1 7.15 0.02 . 3 . . . . 74 PHE HD1 . 15171 1
50 . 1 1 10 10 PHE HE1 H 1 7.22 0.02 . 3 . . . . 74 PHE HE1 . 15171 1
51 . 1 1 11 11 VAL H H 1 8.40 0.02 . 1 . . . . 75 VAL H . 15171 1
52 . 1 1 11 11 VAL HA H 1 3.57 0.02 . 1 . . . . 75 VAL HA . 15171 1
53 . 1 1 11 11 VAL HB H 1 2.28 0.02 . 1 . . . . 75 VAL HB . 15171 1
54 . 1 1 11 11 VAL HG11 H 1 1.15 0.02 . 2 . . . . 75 VAL HG1 . 15171 1
55 . 1 1 11 11 VAL HG12 H 1 1.15 0.02 . 2 . . . . 75 VAL HG1 . 15171 1
56 . 1 1 11 11 VAL HG13 H 1 1.15 0.02 . 2 . . . . 75 VAL HG1 . 15171 1
57 . 1 1 11 11 VAL HG21 H 1 0.94 0.02 . 2 . . . . 75 VAL HG2 . 15171 1
58 . 1 1 11 11 VAL HG22 H 1 0.94 0.02 . 2 . . . . 75 VAL HG2 . 15171 1
59 . 1 1 11 11 VAL HG23 H 1 0.94 0.02 . 2 . . . . 75 VAL HG2 . 15171 1
60 . 1 1 12 12 LYS H H 1 8.41 0.02 . 1 . . . . 76 LYS H . 15171 1
61 . 1 1 12 12 LYS HA H 1 3.92 0.02 . 1 . . . . 76 LYS HA . 15171 1
62 . 1 1 12 12 LYS HB2 H 1 1.93 0.02 . 2 . . . . 76 LYS HB2 . 15171 1
63 . 1 1 12 12 LYS HB3 H 1 1.60 0.02 . 2 . . . . 76 LYS HB3 . 15171 1
64 . 1 1 12 12 LYS HG2 H 1 1.48 0.02 . 2 . . . . 76 LYS HG2 . 15171 1
65 . 1 1 13 13 ARG H H 1 7.91 0.02 . 1 . . . . 77 ARG H . 15171 1
66 . 1 1 13 13 ARG HA H 1 3.92 0.02 . 1 . . . . 77 ARG HA . 15171 1
67 . 1 1 13 13 ARG HB2 H 1 1.80 0.02 . 2 . . . . 77 ARG HB2 . 15171 1
68 . 1 1 13 13 ARG HB3 H 1 1.87 0.02 . 2 . . . . 77 ARG HB3 . 15171 1
69 . 1 1 13 13 ARG HG2 H 1 1.63 0.02 . 2 . . . . 77 ARG HG2 . 15171 1
70 . 1 1 14 14 TYR H H 1 8.06 0.02 . 1 . . . . 78 TYR H . 15171 1
71 . 1 1 14 14 TYR HA H 1 4.16 0.02 . 1 . . . . 78 TYR HA . 15171 1
72 . 1 1 14 14 TYR HB2 H 1 3.00 0.02 . 2 . . . . 78 TYR HB2 . 15171 1
73 . 1 1 14 14 TYR HB3 H 1 2.65 0.02 . 2 . . . . 78 TYR HB3 . 15171 1
74 . 1 1 14 14 TYR HD1 H 1 6.91 0.02 . 3 . . . . 78 TYR HD1 . 15171 1
75 . 1 1 14 14 TYR HD2 H 1 6.74 0.02 . 3 . . . . 78 TYR HD2 . 15171 1
76 . 1 1 15 15 VAL H H 1 8.29 0.02 . 1 . . . . 79 VAL H . 15171 1
77 . 1 1 15 15 VAL HA H 1 3.75 0.02 . 1 . . . . 79 VAL HA . 15171 1
78 . 1 1 15 15 VAL HB H 1 2.25 0.02 . 1 . . . . 79 VAL HB . 15171 1
79 . 1 1 15 15 VAL HG11 H 1 1.09 0.02 . 2 . . . . 79 VAL HG1 . 15171 1
80 . 1 1 15 15 VAL HG12 H 1 1.09 0.02 . 2 . . . . 79 VAL HG1 . 15171 1
81 . 1 1 15 15 VAL HG13 H 1 1.09 0.02 . 2 . . . . 79 VAL HG1 . 15171 1
82 . 1 1 15 15 VAL HG21 H 1 1.00 0.02 . 2 . . . . 79 VAL HG2 . 15171 1
83 . 1 1 15 15 VAL HG22 H 1 1.00 0.02 . 2 . . . . 79 VAL HG2 . 15171 1
84 . 1 1 15 15 VAL HG23 H 1 1.00 0.02 . 2 . . . . 79 VAL HG2 . 15171 1
85 . 1 1 16 16 ARG H H 1 7.84 0.02 . 1 . . . . 80 ARG H . 15171 1
86 . 1 1 16 16 ARG HA H 1 4.10 0.02 . 1 . . . . 80 ARG HA . 15171 1
87 . 1 1 16 16 ARG HB2 H 1 1.90 0.02 . 2 . . . . 80 ARG HB2 . 15171 1
88 . 1 1 16 16 ARG HB3 H 1 1.76 0.02 . 2 . . . . 80 ARG HB3 . 15171 1
89 . 1 1 16 16 ARG HG2 H 1 1.66 0.02 . 2 . . . . 80 ARG HG2 . 15171 1
90 . 1 1 16 16 ARG HG3 H 1 1.64 0.02 . 2 . . . . 80 ARG HG3 . 15171 1
91 . 1 1 16 16 ARG HD2 H 1 3.20 0.02 . 2 . . . . 80 ARG HD2 . 15171 1
92 . 1 1 16 16 ARG HH11 H 1 7.31 0.02 . 2 . . . . 80 ARG HH11 . 15171 1
93 . 1 1 17 17 LYS H H 1 7.73 0.02 . 1 . . . . 81 LYS H . 15171 1
94 . 1 1 17 17 LYS HA H 1 4.19 0.02 . 1 . . . . 81 LYS HA . 15171 1
95 . 1 1 17 17 LYS HB2 H 1 1.83 0.02 . 2 . . . . 81 LYS HB2 . 15171 1
96 . 1 1 17 17 LYS HG2 H 1 1.47 0.02 . 2 . . . . 81 LYS HG2 . 15171 1
97 . 1 1 17 17 LYS HG3 H 1 1.39 0.02 . 2 . . . . 81 LYS HG3 . 15171 1
98 . 1 1 17 17 LYS HD2 H 1 1.64 0.02 . 2 . . . . 81 LYS HD2 . 15171 1
99 . 1 1 18 18 MET H H 1 7.93 0.02 . 1 . . . . 82 MET H . 15171 1
100 . 1 1 18 18 MET HA H 1 4.32 0.02 . 1 . . . . 82 MET HA . 15171 1
101 . 1 1 18 18 MET HB2 H 1 2.03 0.02 . 2 . . . . 82 MET HB2 . 15171 1
102 . 1 1 18 18 MET HB3 H 1 2.06 0.02 . 2 . . . . 82 MET HB3 . 15171 1
103 . 1 1 18 18 MET HG2 H 1 2.50 0.02 . 2 . . . . 82 MET HG2 . 15171 1
104 . 1 1 18 18 MET HG3 H 1 2.41 0.02 . 2 . . . . 82 MET HG3 . 15171 1
105 . 1 1 19 19 ARG H H 1 7.95 0.02 . 1 . . . . 83 ARG H . 15171 1
106 . 1 1 19 19 ARG HA H 1 4.26 0.02 . 1 . . . . 83 ARG HA . 15171 1
107 . 1 1 19 19 ARG HB2 H 1 1.91 0.02 . 2 . . . . 83 ARG HB2 . 15171 1
108 . 1 1 19 19 ARG HB3 H 1 1.82 0.02 . 2 . . . . 83 ARG HB3 . 15171 1
109 . 1 1 19 19 ARG HG2 H 1 1.74 0.02 . 2 . . . . 83 ARG HG2 . 15171 1
110 . 1 1 19 19 ARG HD2 H 1 3.19 0.02 . 2 . . . . 83 ARG HD2 . 15171 1
111 . 1 1 19 19 ARG HH11 H 1 7.31 0.02 . 2 . . . . 83 ARG HH11 . 15171 1
112 . 1 1 20 20 LYS H H 1 7.99 0.02 . 1 . . . . 84 LYS H . 15171 1
113 . 1 1 20 20 LYS HA H 1 4.26 0.02 . 1 . . . . 84 LYS HA . 15171 1
114 . 1 1 20 20 LYS HB2 H 1 1.89 0.02 . 2 . . . . 84 LYS HB2 . 15171 1
115 . 1 1 20 20 LYS HB3 H 1 1.81 0.02 . 2 . . . . 84 LYS HB3 . 15171 1
116 . 1 1 20 20 LYS HG2 H 1 1.50 0.02 . 2 . . . . 84 LYS HG2 . 15171 1
117 . 1 1 20 20 LYS HD2 H 1 1.72 0.02 . 2 . . . . 84 LYS HD2 . 15171 1
118 . 1 1 20 20 LYS HE2 H 1 3.02 0.02 . 2 . . . . 84 LYS HE2 . 15171 1
119 . 1 1 20 20 LYS HZ1 H 1 7.31 0.02 . 1 . . . . 84 LYS HZ . 15171 1
120 . 1 1 20 20 LYS HZ2 H 1 7.31 0.02 . 1 . . . . 84 LYS HZ . 15171 1
121 . 1 1 20 20 LYS HZ3 H 1 7.31 0.02 . 1 . . . . 84 LYS HZ . 15171 1
122 . 1 1 21 21 LEU H H 1 7.96 0.02 . 1 . . . . 85 LEU H . 15171 1
123 . 1 1 21 21 LEU HA H 1 4.34 0.02 . 1 . . . . 85 LEU HA . 15171 1
124 . 1 1 21 21 LEU HB2 H 1 1.66 0.02 . 2 . . . . 85 LEU HB2 . 15171 1
125 . 1 1 21 21 LEU HG H 1 1.58 0.02 . 1 . . . . 85 LEU HG . 15171 1
126 . 1 1 21 21 LEU HD11 H 1 0.88 0.02 . 2 . . . . 85 LEU HD1 . 15171 1
127 . 1 1 21 21 LEU HD12 H 1 0.88 0.02 . 2 . . . . 85 LEU HD1 . 15171 1
128 . 1 1 21 21 LEU HD13 H 1 0.88 0.02 . 2 . . . . 85 LEU HD1 . 15171 1
129 . 1 1 21 21 LEU HD21 H 1 0.93 0.02 . 2 . . . . 85 LEU HD2 . 15171 1
130 . 1 1 21 21 LEU HD22 H 1 0.93 0.02 . 2 . . . . 85 LEU HD2 . 15171 1
131 . 1 1 21 21 LEU HD23 H 1 0.93 0.02 . 2 . . . . 85 LEU HD2 . 15171 1
132 . 1 1 22 22 LYS H H 1 8.08 0.02 . 1 . . . . 86 LYS H . 15171 1
133 . 1 1 22 22 LYS HA H 1 4.35 0.02 . 1 . . . . 86 LYS HA . 15171 1
134 . 1 1 22 22 LYS HB2 H 1 1.86 0.02 . 2 . . . . 86 LYS HB2 . 15171 1
135 . 1 1 22 22 LYS HB3 H 1 1.74 0.02 . 2 . . . . 86 LYS HB3 . 15171 1
136 . 1 1 22 22 LYS HG2 H 1 1.44 0.02 . 2 . . . . 86 LYS HG2 . 15171 1
137 . 1 1 22 22 LYS HD2 H 1 1.71 0.02 . 2 . . . . 86 LYS HD2 . 15171 1
138 . 1 1 22 22 LYS HE2 H 1 3.02 0.02 . 2 . . . . 86 LYS HE2 . 15171 1
139 . 1 1 23 23 LEU H H 1 7.81 0.02 . 1 . . . . 87 LEU H . 15171 1
140 . 1 1 23 23 LEU HA H 1 4.21 0.02 . 1 . . . . 87 LEU HA . 15171 1
141 . 1 1 23 23 LEU HB2 H 1 1.60 0.02 . 2 . . . . 87 LEU HB2 . 15171 1
142 . 1 1 23 23 LEU HD11 H 1 0.93 0.02 . 2 . . . . 87 LEU HD11 . 15171 1
143 . 1 1 23 23 LEU HD12 H 1 0.93 0.02 . 2 . . . . 87 LEU HD11 . 15171 1
144 . 1 1 23 23 LEU HD13 H 1 0.93 0.02 . 2 . . . . 87 LEU HD11 . 15171 1
145 . 1 1 23 23 LEU HD21 H 1 0.88 0.02 . 2 . . . . 87 LEU HD21 . 15171 1
146 . 1 1 23 23 LEU HD22 H 1 0.88 0.02 . 2 . . . . 87 LEU HD21 . 15171 1
147 . 1 1 23 23 LEU HD23 H 1 0.88 0.02 . 2 . . . . 87 LEU HD21 . 15171 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_assigned_chem_shift_list_2
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2
_Assigned_chem_shift_list.Entry_ID 15171
_Assigned_chem_shift_list.ID 2
_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
3 '2D 1H-1H NOESY' . . . 15171 2
4 '2D 1H-1H TOCSY' . . . 15171 2
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 . 1 1 3 3 LYS H H 1 8.31 0.02 . 1 . . . . 67 LYS H . 15171 2
2 . 1 1 3 3 LYS HA H 1 4.25 0.02 . 1 . . . . 67 LYS HA . 15171 2
3 . 1 1 4 4 GLY H H 1 8.46 0.02 . 1 . . . . 68 GLY H . 15171 2
4 . 1 1 4 4 GLY HA2 H 1 3.90 0.02 . 1 . . . . 68 GLY HA2 . 15171 2
5 . 1 1 5 5 PHE H H 1 8.24 0.02 . 1 . . . . 69 PHE H . 15171 2
6 . 1 1 5 5 PHE HA H 1 4.47 0.02 . 1 . . . . 69 PHE HA . 15171 2
7 . 1 1 6 6 ARG H H 1 8.24 0.02 . 1 . . . . 70 ARG H . 15171 2
8 . 1 1 6 6 ARG HA H 1 4.09 0.02 . 1 . . . . 70 ARG HA . 15171 2
9 . 1 1 7 7 LEU H H 1 8.10 0.02 . 1 . . . . 71 LEU H . 15171 2
10 . 1 1 7 7 LEU HA H 1 4.13 0.02 . 1 . . . . 71 LEU HA . 15171 2
11 . 1 1 8 8 VAL H H 1 7.89 0.02 . 1 . . . . 72 VAL H . 15171 2
12 . 1 1 8 8 VAL HA H 1 3.55 0.02 . 1 . . . . 72 VAL HA . 15171 2
13 . 1 1 9 9 LEU H H 1 7.65 0.02 . 1 . . . . 73 LEU H . 15171 2
14 . 1 1 9 9 LEU HA H 1 3.99 0.02 . 1 . . . . 73 LEU HA . 15171 2
15 . 1 1 10 10 PHE H H 1 7.95 0.02 . 1 . . . . 74 PHE H . 15171 2
16 . 1 1 10 10 PHE HA H 1 4.30 0.02 . 1 . . . . 74 PHE HA . 15171 2
17 . 1 1 11 11 VAL H H 1 8.25 0.02 . 1 . . . . 75 VAL H . 15171 2
18 . 1 1 11 11 VAL HA H 1 3.57 0.02 . 1 . . . . 75 VAL HA . 15171 2
19 . 1 1 12 12 LYS H H 1 8.39 0.02 . 1 . . . . 76 LYS H . 15171 2
20 . 1 1 12 12 LYS HA H 1 3.89 0.02 . 1 . . . . 76 LYS HA . 15171 2
21 . 1 1 13 13 ARG H H 1 7.87 0.02 . 1 . . . . 77 ARG H . 15171 2
22 . 1 1 13 13 ARG HA H 1 3.95 0.02 . 1 . . . . 77 ARG HA . 15171 2
23 . 1 1 14 14 TYR H H 1 7.94 0.02 . 1 . . . . 78 TYR H . 15171 2
24 . 1 1 14 14 TYR HA H 1 4.12 0.02 . 1 . . . . 78 TYR HA . 15171 2
25 . 1 1 15 15 VAL H H 1 8.31 0.02 . 1 . . . . 79 VAL H . 15171 2
26 . 1 1 15 15 VAL HA H 1 3.70 0.02 . 1 . . . . 79 VAL HA . 15171 2
27 . 1 1 16 16 ARG H H 1 7.81 0.02 . 1 . . . . 80 ARG H . 15171 2
28 . 1 1 16 16 ARG HA H 1 4.06 0.02 . 1 . . . . 80 ARG HA . 15171 2
29 . 1 1 17 17 LYS H H 1 7.67 0.02 . 1 . . . . 81 LYS H . 15171 2
30 . 1 1 17 17 LYS HA H 1 4.14 0.02 . 1 . . . . 81 LYS HA . 15171 2
31 . 1 1 18 18 MET H H 1 7.95 0.02 . 1 . . . . 82 MET H . 15171 2
32 . 1 1 18 18 MET HA H 1 4.25 0.02 . 1 . . . . 82 MET HA . 15171 2
33 . 1 1 19 19 ARG H H 1 7.91 0.02 . 1 . . . . 83 ARG H . 15171 2
34 . 1 1 19 19 ARG HA H 1 4.25 0.02 . 1 . . . . 83 ARG HA . 15171 2
35 . 1 1 20 20 LYS H H 1 7.91 0.02 . 1 . . . . 84 LYS H . 15171 2
36 . 1 1 20 20 LYS HA H 1 4.25 0.02 . 1 . . . . 84 LYS HA . 15171 2
37 . 1 1 21 21 LEU H H 1 7.95 0.02 . 1 . . . . 85 LEU H . 15171 2
38 . 1 1 21 21 LEU HA H 1 4.25 0.02 . 1 . . . . 85 LEU HA . 15171 2
39 . 1 1 22 22 LYS H H 1 8.06 0.02 . 1 . . . . 86 LYS H . 15171 2
40 . 1 1 22 22 LYS HA H 1 4.25 0.02 . 1 . . . . 86 LYS HA . 15171 2
41 . 1 1 23 23 LEU H H 1 7.79 0.02 . 1 . . . . 87 LEU H . 15171 2
42 . 1 1 23 23 LEU HA H 1 4.22 0.02 . 1 . . . . 87 LEU HA . 15171 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_assigned_chem_shift_list_3
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_3
_Assigned_chem_shift_list.Entry_ID 15171
_Assigned_chem_shift_list.ID 3
_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
5 '2D 1H-1H NOESY' . . . 15171 3
6 '2D 1H-1H TOCSY' . . . 15171 3
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 . 1 1 3 3 LYS H H 1 8.29 0.02 . 1 . . . . 67 LYS H . 15171 3
2 . 1 1 3 3 LYS HA H 1 4.19 0.02 . 1 . . . . 67 LYS HA . 15171 3
3 . 1 1 4 4 GLY H H 1 8.43 0.02 . 1 . . . . 68 GLY H . 15171 3
4 . 1 1 4 4 GLY HA2 H 1 3.94 0.02 . 1 . . . . 68 GLY HA2 . 15171 3
5 . 1 1 4 4 GLY HA3 H 1 3.80 0.02 . 1 . . . . 68 GLY HA3 . 15171 3
6 . 1 1 5 5 PHE H H 1 8.21 0.02 . 1 . . . . 69 PHE H . 15171 3
7 . 1 1 5 5 PHE HA H 1 4.41 0.02 . 1 . . . . 69 PHE HA . 15171 3
8 . 1 1 6 6 ARG H H 1 8.23 0.02 . 1 . . . . 70 ARG H . 15171 3
9 . 1 1 6 6 ARG HA H 1 4.04 0.02 . 1 . . . . 70 ARG HA . 15171 3
10 . 1 1 7 7 LEU H H 1 8.07 0.02 . 1 . . . . 71 LEU H . 15171 3
11 . 1 1 7 7 LEU HA H 1 4.11 0.02 . 1 . . . . 71 LEU HA . 15171 3
12 . 1 1 8 8 VAL H H 1 7.87 0.02 . 1 . . . . 72 VAL H . 15171 3
13 . 1 1 8 8 VAL HA H 1 3.51 0.02 . 1 . . . . 72 VAL HA . 15171 3
14 . 1 1 9 9 LEU H H 1 7.64 0.02 . 1 . . . . 73 LEU H . 15171 3
15 . 1 1 9 9 LEU HA H 1 3.96 0.02 . 1 . . . . 73 LEU HA . 15171 3
16 . 1 1 10 10 PHE H H 1 7.88 0.02 . 1 . . . . 74 PHE H . 15171 3
17 . 1 1 10 10 PHE HA H 1 4.22 0.02 . 1 . . . . 74 PHE HA . 15171 3
18 . 1 1 11 11 VAL H H 1 8.22 0.02 . 1 . . . . 75 VAL H . 15171 3
19 . 1 1 11 11 VAL HA H 1 3.55 0.02 . 1 . . . . 75 VAL HA . 15171 3
20 . 1 1 12 12 LYS H H 1 8.38 0.02 . 1 . . . . 76 LYS H . 15171 3
21 . 1 1 12 12 LYS HA H 1 3.85 0.02 . 1 . . . . 76 LYS HA . 15171 3
22 . 1 1 13 13 ARG H H 1 7.85 0.02 . 1 . . . . 77 ARG H . 15171 3
23 . 1 1 13 13 ARG HA H 1 3.92 0.02 . 1 . . . . 77 ARG HA . 15171 3
24 . 1 1 14 14 TYR H H 1 7.91 0.02 . 1 . . . . 78 TYR H . 15171 3
25 . 1 1 14 14 TYR HA H 1 4.09 0.02 . 1 . . . . 78 TYR HA . 15171 3
26 . 1 1 15 15 VAL H H 1 8.29 0.02 . 1 . . . . 79 VAL H . 15171 3
27 . 1 1 15 15 VAL HA H 1 3.69 0.02 . 1 . . . . 79 VAL HA . 15171 3
28 . 1 1 16 16 ARG H H 1 7.77 0.02 . 1 . . . . 80 ARG H . 15171 3
29 . 1 1 16 16 ARG HA H 1 4.02 0.02 . 1 . . . . 80 ARG HA . 15171 3
30 . 1 1 17 17 LYS H H 1 7.63 0.02 . 1 . . . . 81 LYS H . 15171 3
31 . 1 1 17 17 LYS HA H 1 4.11 0.02 . 1 . . . . 81 LYS HA . 15171 3
32 . 1 1 18 18 MET H H 1 7.87 0.02 . 1 . . . . 82 MET H . 15171 3
33 . 1 1 18 18 MET HA H 1 4.22 0.02 . 1 . . . . 82 MET HA . 15171 3
34 . 1 1 19 19 ARG H H 1 7.86 0.02 . 1 . . . . 83 ARG H . 15171 3
35 . 1 1 19 19 ARG HA H 1 4.22 0.02 . 1 . . . . 83 ARG HA . 15171 3
36 . 1 1 20 20 LYS H H 1 7.88 0.02 . 1 . . . . 84 LYS H . 15171 3
37 . 1 1 20 20 LYS HA H 1 4.22 0.02 . 1 . . . . 84 LYS HA . 15171 3
38 . 1 1 21 21 LEU H H 1 7.84 0.02 . 1 . . . . 85 LEU H . 15171 3
39 . 1 1 21 21 LEU HA H 1 4.28 0.02 . 1 . . . . 85 LEU HA . 15171 3
40 . 1 1 22 22 LYS H H 1 8.02 0.02 . 1 . . . . 86 LYS H . 15171 3
41 . 1 1 22 22 LYS HA H 1 4.32 0.02 . 1 . . . . 86 LYS HA . 15171 3
42 . 1 1 23 23 LEU H H 1 7.76 0.02 . 1 . . . . 87 LEU H . 15171 3
43 . 1 1 23 23 LEU HA H 1 4.16 0.02 . 1 . . . . 87 LEU HA . 15171 3
stop_
save_