###################################
# 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_set_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_set_1
_Assigned_chem_shift_list.Entry_ID 4456
_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 $sample_1 . 4456 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 VAL HA H 1 3.98 0.01 . 1 . . . . . . . . 4456 1
2 . 1 1 1 1 VAL HB H 1 2.08 0.01 . 1 . . . . . . . . 4456 1
3 . 1 1 1 1 VAL HG11 H 1 0.99 0.01 . 1 . . . . . . . . 4456 1
4 . 1 1 1 1 VAL HG12 H 1 0.99 0.01 . 1 . . . . . . . . 4456 1
5 . 1 1 1 1 VAL HG13 H 1 0.99 0.01 . 1 . . . . . . . . 4456 1
6 . 1 1 1 1 VAL HG21 H 1 0.99 0.01 . 1 . . . . . . . . 4456 1
7 . 1 1 1 1 VAL HG22 H 1 0.99 0.01 . 1 . . . . . . . . 4456 1
8 . 1 1 1 1 VAL HG23 H 1 0.99 0.01 . 1 . . . . . . . . 4456 1
9 . 1 1 2 2 LEU H H 1 7.76 0.01 . 1 . . . . . . . . 4456 1
10 . 1 1 2 2 LEU HA H 1 4.27 0.01 . 1 . . . . . . . . 4456 1
11 . 1 1 2 2 LEU HB2 H 1 1.66 0.01 . 4 . . . . . . . . 4456 1
12 . 1 1 2 2 LEU HB3 H 1 1.66 0.01 . 4 . . . . . . . . 4456 1
13 . 1 1 2 2 LEU HG H 1 1.66 0.01 . 4 . . . . . . . . 4456 1
14 . 1 1 2 2 LEU HD11 H 1 0.88 0.01 . 2 . . . . . . . . 4456 1
15 . 1 1 2 2 LEU HD12 H 1 0.88 0.01 . 2 . . . . . . . . 4456 1
16 . 1 1 2 2 LEU HD13 H 1 0.88 0.01 . 2 . . . . . . . . 4456 1
17 . 1 1 2 2 LEU HD21 H 1 0.96 0.01 . 2 . . . . . . . . 4456 1
18 . 1 1 2 2 LEU HD22 H 1 0.96 0.01 . 2 . . . . . . . . 4456 1
19 . 1 1 2 2 LEU HD23 H 1 0.96 0.01 . 2 . . . . . . . . 4456 1
20 . 1 1 3 3 ALA H H 1 7.63 0.01 . 1 . . . . . . . . 4456 1
21 . 1 1 3 3 ALA HA H 1 4.17 0.01 . 1 . . . . . . . . 4456 1
22 . 1 1 3 3 ALA HB1 H 1 1.14 0.01 . 1 . . . . . . . . 4456 1
23 . 1 1 3 3 ALA HB2 H 1 1.14 0.01 . 1 . . . . . . . . 4456 1
24 . 1 1 3 3 ALA HB3 H 1 1.14 0.01 . 1 . . . . . . . . 4456 1
25 . 1 1 4 4 MET H H 1 7.91 0.01 . 1 . . . . . . . . 4456 1
26 . 1 1 4 4 MET HA H 1 4.24 0.01 . 1 . . . . . . . . 4456 1
27 . 1 1 4 4 MET HB2 H 1 2.04 0.01 . 2 . . . . . . . . 4456 1
28 . 1 1 4 4 MET HB3 H 1 2.16 0.01 . 2 . . . . . . . . 4456 1
29 . 1 1 4 4 MET HG2 H 1 2.47 0.01 . 2 . . . . . . . . 4456 1
30 . 1 1 4 4 MET HG3 H 1 2.58 0.01 . 2 . . . . . . . . 4456 1
31 . 1 1 5 5 TRP H H 1 8.10 0.01 . 1 . . . . . . . . 4456 1
32 . 1 1 5 5 TRP HA H 1 4.50 0.01 . 1 . . . . . . . . 4456 1
33 . 1 1 5 5 TRP HB2 H 1 3.43 0.01 . 1 . . . . . . . . 4456 1
34 . 1 1 5 5 TRP HB3 H 1 3.43 0.01 . 1 . . . . . . . . 4456 1
35 . 1 1 5 5 TRP HD1 H 1 7.23 0.01 . 1 . . . . . . . . 4456 1
36 . 1 1 5 5 TRP HE1 H 1 9.70 0.01 . 1 . . . . . . . . 4456 1
37 . 1 1 5 5 TRP HE3 H 1 7.56 0.01 . 1 . . . . . . . . 4456 1
38 . 1 1 5 5 TRP HZ2 H 1 7.38 0.01 . 1 . . . . . . . . 4456 1
39 . 1 1 5 5 TRP HZ3 H 1 7.01 0.01 . 1 . . . . . . . . 4456 1
40 . 1 1 5 5 TRP HH2 H 1 7.10 0.01 . 1 . . . . . . . . 4456 1
41 . 1 1 6 6 LYS H H 1 7.97 0.01 . 1 . . . . . . . . 4456 1
42 . 1 1 6 6 LYS HA H 1 4.00 0.01 . 1 . . . . . . . . 4456 1
43 . 1 1 6 6 LYS HB2 H 1 1.90 0.01 . 1 . . . . . . . . 4456 1
44 . 1 1 6 6 LYS HB3 H 1 1.90 0.01 . 1 . . . . . . . . 4456 1
45 . 1 1 6 6 LYS HG2 H 1 1.33 0.01 . 2 . . . . . . . . 4456 1
46 . 1 1 6 6 LYS HG3 H 1 1.44 0.01 . 2 . . . . . . . . 4456 1
47 . 1 1 6 6 LYS HD2 H 1 1.67 0.01 . 1 . . . . . . . . 4456 1
48 . 1 1 6 6 LYS HD3 H 1 1.67 0.01 . 1 . . . . . . . . 4456 1
49 . 1 1 6 6 LYS HE2 H 1 2.94 0.01 . 1 . . . . . . . . 4456 1
50 . 1 1 6 6 LYS HE3 H 1 2.94 0.01 . 1 . . . . . . . . 4456 1
51 . 1 1 7 7 VAL H H 1 7.88 0.01 . 1 . . . . . . . . 4456 1
52 . 1 1 7 7 VAL HA H 1 3.95 0.01 . 1 . . . . . . . . 4456 1
53 . 1 1 7 7 VAL HB H 1 2.23 0.01 . 1 . . . . . . . . 4456 1
54 . 1 1 7 7 VAL HG11 H 1 0.99 0.01 . 2 . . . . . . . . 4456 1
55 . 1 1 7 7 VAL HG12 H 1 0.99 0.01 . 2 . . . . . . . . 4456 1
56 . 1 1 7 7 VAL HG13 H 1 0.99 0.01 . 2 . . . . . . . . 4456 1
57 . 1 1 7 7 VAL HG21 H 1 1.08 0.01 . 2 . . . . . . . . 4456 1
58 . 1 1 7 7 VAL HG22 H 1 1.08 0.01 . 2 . . . . . . . . 4456 1
59 . 1 1 7 7 VAL HG23 H 1 1.08 0.01 . 2 . . . . . . . . 4456 1
60 . 1 1 8 8 GLY H H 1 8.00 0.01 . 1 . . . . . . . . 4456 1
61 . 1 1 8 8 GLY HA2 H 1 3.85 0.01 . 2 . . . . . . . . 4456 1
62 . 1 1 8 8 GLY HA3 H 1 3.90 0.01 . 2 . . . . . . . . 4456 1
63 . 1 1 9 9 PHE H H 1 8.02 0.01 . 1 . . . . . . . . 4456 1
64 . 1 1 9 9 PHE HA H 1 4.21 0.01 . 1 . . . . . . . . 4456 1
65 . 1 1 9 9 PHE HB2 H 1 2.84 0.01 . 1 . . . . . . . . 4456 1
66 . 1 1 9 9 PHE HB3 H 1 2.84 0.01 . 1 . . . . . . . . 4456 1
67 . 1 1 9 9 PHE HD1 H 1 6.88 0.01 . 1 . . . . . . . . 4456 1
68 . 1 1 9 9 PHE HD2 H 1 6.88 0.01 . 1 . . . . . . . . 4456 1
69 . 1 1 9 9 PHE HE1 H 1 7.21 0.01 . 1 . . . . . . . . 4456 1
70 . 1 1 9 9 PHE HE2 H 1 7.21 0.01 . 1 . . . . . . . . 4456 1
71 . 1 1 10 10 PHE H H 1 8.02 0.01 . 1 . . . . . . . . 4456 1
72 . 1 1 10 10 PHE HA H 1 4.42 0.01 . 1 . . . . . . . . 4456 1
73 . 1 1 10 10 PHE HB2 H 1 3.07 0.01 . 2 . . . . . . . . 4456 1
74 . 1 1 10 10 PHE HB3 H 1 3.26 0.01 . 2 . . . . . . . . 4456 1
75 . 1 1 10 10 PHE HD1 H 1 7.31 0.01 . 1 . . . . . . . . 4456 1
76 . 1 1 10 10 PHE HD2 H 1 7.31 0.01 . 1 . . . . . . . . 4456 1
77 . 1 1 10 10 PHE HE1 H 1 7.37 0.01 . 1 . . . . . . . . 4456 1
78 . 1 1 10 10 PHE HE2 H 1 7.37 0.01 . 1 . . . . . . . . 4456 1
79 . 1 1 11 11 LYS H H 1 8.09 0.01 . 1 . . . . . . . . 4456 1
80 . 1 1 11 11 LYS HA H 1 4.19 0.01 . 1 . . . . . . . . 4456 1
81 . 1 1 11 11 LYS HB2 H 1 1.89 0.01 . 1 . . . . . . . . 4456 1
82 . 1 1 11 11 LYS HB3 H 1 1.89 0.01 . 1 . . . . . . . . 4456 1
83 . 1 1 11 11 LYS HG2 H 1 1.45 0.01 . 2 . . . . . . . . 4456 1
84 . 1 1 11 11 LYS HG3 H 1 1.55 0.01 . 2 . . . . . . . . 4456 1
85 . 1 1 11 11 LYS HD2 H 1 1.70 0.01 . 1 . . . . . . . . 4456 1
86 . 1 1 11 11 LYS HD3 H 1 1.70 0.01 . 1 . . . . . . . . 4456 1
87 . 1 1 11 11 LYS HE2 H 1 3.00 0.01 . 1 . . . . . . . . 4456 1
88 . 1 1 11 11 LYS HE3 H 1 3.00 0.01 . 1 . . . . . . . . 4456 1
89 . 1 1 12 12 ARG H H 1 7.87 0.01 . 1 . . . . . . . . 4456 1
90 . 1 1 12 12 ARG HA H 1 4.29 0.01 . 1 . . . . . . . . 4456 1
91 . 1 1 12 12 ARG HB2 H 1 1.80 0.01 . 2 . . . . . . . . 4456 1
92 . 1 1 12 12 ARG HB3 H 1 1.88 0.01 . 2 . . . . . . . . 4456 1
93 . 1 1 12 12 ARG HG2 H 1 1.65 0.01 . 1 . . . . . . . . 4456 1
94 . 1 1 12 12 ARG HG3 H 1 1.65 0.01 . 1 . . . . . . . . 4456 1
95 . 1 1 12 12 ARG HD2 H 1 3.15 0.01 . 1 . . . . . . . . 4456 1
96 . 1 1 12 12 ARG HD3 H 1 3.15 0.01 . 1 . . . . . . . . 4456 1
97 . 1 1 12 12 ARG HE H 1 7.39 0.01 . 1 . . . . . . . . 4456 1
98 . 1 1 12 12 ARG HH11 H 1 6.64 0.01 . 4 . . . . . . . . 4456 1
99 . 1 1 12 12 ARG HH12 H 1 6.64 0.01 . 4 . . . . . . . . 4456 1
100 . 1 1 12 12 ARG HH21 H 1 6.64 0.01 . 4 . . . . . . . . 4456 1
101 . 1 1 12 12 ARG HH22 H 1 6.64 0.01 . 4 . . . . . . . . 4456 1
102 . 1 1 13 13 ASN H H 1 8.07 0.01 . 1 . . . . . . . . 4456 1
103 . 1 1 13 13 ASN HA H 1 4.71 0.01 . 1 . . . . . . . . 4456 1
104 . 1 1 13 13 ASN HB2 H 1 2.58 0.01 . 2 . . . . . . . . 4456 1
105 . 1 1 13 13 ASN HB3 H 1 2.75 0.01 . 2 . . . . . . . . 4456 1
106 . 1 1 14 14 ARG H H 1 7.78 0.01 . 1 . . . . . . . . 4456 1
107 . 1 1 14 14 ARG HA H 1 4.63 0.01 . 1 . . . . . . . . 4456 1
108 . 1 1 14 14 ARG HB2 H 1 1.88 0.01 . 1 . . . . . . . . 4456 1
109 . 1 1 14 14 ARG HB3 H 1 1.88 0.01 . 1 . . . . . . . . 4456 1
110 . 1 1 14 14 ARG HG2 H 1 1.71 0.01 . 1 . . . . . . . . 4456 1
111 . 1 1 14 14 ARG HG3 H 1 1.71 0.01 . 1 . . . . . . . . 4456 1
112 . 1 1 14 14 ARG HD2 H 1 3.15 0.01 . 1 . . . . . . . . 4456 1
113 . 1 1 14 14 ARG HD3 H 1 3.15 0.01 . 1 . . . . . . . . 4456 1
114 . 1 1 14 14 ARG HE H 1 7.39 0.01 . 1 . . . . . . . . 4456 1
115 . 1 1 14 14 ARG HH11 H 1 6.64 0.01 . 4 . . . . . . . . 4456 1
116 . 1 1 14 14 ARG HH12 H 1 6.64 0.01 . 4 . . . . . . . . 4456 1
117 . 1 1 14 14 ARG HH21 H 1 6.64 0.01 . 4 . . . . . . . . 4456 1
118 . 1 1 14 14 ARG HH22 H 1 6.64 0.01 . 4 . . . . . . . . 4456 1
119 . 1 1 15 15 PRO HA H 1 4.60 0.01 . 1 . . . . . . . . 4456 1
120 . 1 1 15 15 PRO HB2 H 1 1.89 0.01 . 2 . . . . . . . . 4456 1
121 . 1 1 15 15 PRO HB3 H 1 2.34 0.01 . 2 . . . . . . . . 4456 1
122 . 1 1 15 15 PRO HG2 H 1 2.00 0.01 . 2 . . . . . . . . 4456 1
123 . 1 1 15 15 PRO HG3 H 1 2.09 0.01 . 2 . . . . . . . . 4456 1
124 . 1 1 15 15 PRO HD2 H 1 3.60 0.01 . 2 . . . . . . . . 4456 1
125 . 1 1 15 15 PRO HD3 H 1 3.79 0.01 . 2 . . . . . . . . 4456 1
126 . 1 1 16 16 PRO HA H 1 4.49 0.01 . 1 . . . . . . . . 4456 1
127 . 1 1 16 16 PRO HB2 H 1 2.04 0.01 . 2 . . . . . . . . 4456 1
128 . 1 1 16 16 PRO HB3 H 1 2.21 0.01 . 2 . . . . . . . . 4456 1
129 . 1 1 16 16 PRO HG2 H 1 2.04 0.01 . 1 . . . . . . . . 4456 1
130 . 1 1 16 16 PRO HG3 H 1 2.04 0.01 . 1 . . . . . . . . 4456 1
131 . 1 1 16 16 PRO HD2 H 1 3.60 0.01 . 2 . . . . . . . . 4456 1
132 . 1 1 16 16 PRO HD3 H 1 3.74 0.01 . 2 . . . . . . . . 4456 1
133 . 1 1 17 17 LEU H H 1 7.90 0.01 . 1 . . . . . . . . 4456 1
134 . 1 1 17 17 LEU HA H 1 4.39 0.01 . 1 . . . . . . . . 4456 1
135 . 1 1 17 17 LEU HB2 H 1 1.67 0.01 . 4 . . . . . . . . 4456 1
136 . 1 1 17 17 LEU HB3 H 1 1.67 0.01 . 4 . . . . . . . . 4456 1
137 . 1 1 17 17 LEU HG H 1 1.67 0.01 . 4 . . . . . . . . 4456 1
138 . 1 1 17 17 LEU HD11 H 1 0.92 0.01 . 2 . . . . . . . . 4456 1
139 . 1 1 17 17 LEU HD12 H 1 0.92 0.01 . 2 . . . . . . . . 4456 1
140 . 1 1 17 17 LEU HD13 H 1 0.92 0.01 . 2 . . . . . . . . 4456 1
141 . 1 1 17 17 LEU HD21 H 1 0.95 0.01 . 2 . . . . . . . . 4456 1
142 . 1 1 17 17 LEU HD22 H 1 0.95 0.01 . 2 . . . . . . . . 4456 1
143 . 1 1 17 17 LEU HD23 H 1 0.95 0.01 . 2 . . . . . . . . 4456 1
144 . 1 1 18 18 GLU H H 1 8.29 0.01 . 1 . . . . . . . . 4456 1
145 . 1 1 18 18 GLU HA H 1 4.33 0.01 . 1 . . . . . . . . 4456 1
146 . 1 1 18 18 GLU HB2 H 1 1.97 0.01 . 2 . . . . . . . . 4456 1
147 . 1 1 18 18 GLU HB3 H 1 2.12 0.01 . 2 . . . . . . . . 4456 1
148 . 1 1 18 18 GLU HG2 H 1 2.30 0.01 . 1 . . . . . . . . 4456 1
149 . 1 1 18 18 GLU HG3 H 1 2.30 0.01 . 1 . . . . . . . . 4456 1
stop_
save_