###################################
# 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 18410
_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' 1 $sample_1 . 18410 1
2 '2D 1H-1H TOCSY' 1 $sample_1 . 18410 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 TYR HA H 1 4.247 0.001 . 1 . . . A 1 TYR HA . 18410 1
2 . 1 1 1 1 TYR HB2 H 1 3.170 0.001 . 2 . . . A 1 TYR QB . 18410 1
3 . 1 1 1 1 TYR HB3 H 1 3.170 0.001 . 2 . . . A 1 TYR QB . 18410 1
4 . 1 1 1 1 TYR HD1 H 1 7.166 0.000 . 3 . . . A 1 TYR HD1 . 18410 1
5 . 1 1 1 1 TYR HE1 H 1 6.902 0.000 . 3 . . . A 1 TYR HE1 . 18410 1
6 . 1 1 2 2 ASN H H 1 8.312 0.001 . 1 . . . A 2 ASN HN . 18410 1
7 . 1 1 2 2 ASN HA H 1 4.803 0.000 . 1 . . . A 2 ASN HA . 18410 1
8 . 1 1 2 2 ASN HB2 H 1 2.856 0.000 . 2 . . . A 2 ASN HB2 . 18410 1
9 . 1 1 2 2 ASN HB3 H 1 2.766 0.000 . 2 . . . A 2 ASN HB3 . 18410 1
10 . 1 1 2 2 ASN HD21 H 1 7.334 0.001 . 2 . . . A 2 ASN HD21 . 18410 1
11 . 1 1 2 2 ASN HD22 H 1 6.582 0.000 . 2 . . . A 2 ASN HD22 . 18410 1
12 . 1 1 3 3 GLY H H 1 7.727 0.000 . 1 . . . . 3 Gly HN . 18410 1
13 . 1 1 3 3 GLY HA2 H 1 3.926 0.001 . 2 . . . . 3 Gly HA2 . 18410 1
14 . 1 1 3 3 GLY HA3 H 1 3.857 0.000 . 2 . . . . 3 Gly HA3 . 18410 1
15 . 1 1 4 4 TYR H H 1 7.625 0.001 . 1 . . . A 4 TYR HN . 18410 1
16 . 1 1 4 4 TYR HA H 1 4.534 0.001 . 1 . . . A 4 TYR HA . 18410 1
17 . 1 1 4 4 TYR HB2 H 1 3.174 0.001 . 2 . . . A 4 TYR HB2 . 18410 1
18 . 1 1 4 4 TYR HB3 H 1 3.081 0.000 . 2 . . . A 4 TYR HB3 . 18410 1
19 . 1 1 4 4 TYR HD1 H 1 7.158 0.000 . 3 . . . A 4 TYR HD1 . 18410 1
20 . 1 1 5 5 LEU H H 1 7.625 0.002 . 1 . . . A 5 LEU HN . 18410 1
21 . 1 1 5 5 LEU HA H 1 4.222 0.002 . 1 . . . A 5 LEU HA . 18410 1
22 . 1 1 5 5 LEU HB2 H 1 1.703 0.000 . 2 . . . A 5 LEU QB . 18410 1
23 . 1 1 5 5 LEU HB3 H 1 1.703 0.000 . 2 . . . A 5 LEU QB . 18410 1
24 . 1 1 5 5 LEU HG H 1 1.660 0.001 . 1 . . . A 5 LEU HG . 18410 1
25 . 1 1 5 5 LEU HD11 H 1 0.975 0.000 . 2 . . . A 5 LEU QD1 . 18410 1
26 . 1 1 5 5 LEU HD12 H 1 0.975 0.000 . 2 . . . A 5 LEU QD1 . 18410 1
27 . 1 1 5 5 LEU HD13 H 1 0.975 0.000 . 2 . . . A 5 LEU QD1 . 18410 1
28 . 1 1 5 5 LEU HD21 H 1 0.925 0.000 . 2 . . . A 5 LEU QD2 . 18410 1
29 . 1 1 5 5 LEU HD22 H 1 0.925 0.000 . 2 . . . A 5 LEU QD2 . 18410 1
30 . 1 1 5 5 LEU HD23 H 1 0.925 0.000 . 2 . . . A 5 LEU QD2 . 18410 1
31 . 1 1 6 6 CYS H H 1 7.651 0.001 . 1 . . . A 6 CYS HN . 18410 1
32 . 1 1 6 6 CYS HA H 1 4.211 0.001 . 1 . . . A 6 CYS HA . 18410 1
33 . 1 1 6 6 CYS HB2 H 1 3.057 0.000 . 2 . . . A 6 CYS QB . 18410 1
34 . 1 1 6 6 CYS HB3 H 1 3.057 0.000 . 2 . . . A 6 CYS QB . 18410 1
35 . 1 1 7 7 ILE H H 1 7.552 0.001 . 1 . . . A 7 ILE HN . 18410 1
36 . 1 1 7 7 ILE HA H 1 3.890 0.000 . 1 . . . A 7 ILE HA . 18410 1
37 . 1 1 7 7 ILE HB H 1 2.022 0.001 . 1 . . . A 7 ILE HB . 18410 1
38 . 1 1 7 7 ILE HG12 H 1 1.697 0.001 . 2 . . . A 7 ILE HG12 . 18410 1
39 . 1 1 7 7 ILE HG13 H 1 1.289 0.001 . 2 . . . A 7 ILE HG13 . 18410 1
40 . 1 1 7 7 ILE HG21 H 1 0.989 0.000 . 1 . . . A 7 ILE QG2 . 18410 1
41 . 1 1 7 7 ILE HG22 H 1 0.989 0.000 . 1 . . . A 7 ILE QG2 . 18410 1
42 . 1 1 7 7 ILE HG23 H 1 0.989 0.000 . 1 . . . A 7 ILE QG2 . 18410 1
43 . 1 1 7 7 ILE HD11 H 1 0.942 0.000 . 1 . . . A 7 ILE QD1 . 18410 1
44 . 1 1 7 7 ILE HD12 H 1 0.942 0.000 . 1 . . . A 7 ILE QD1 . 18410 1
45 . 1 1 7 7 ILE HD13 H 1 0.942 0.000 . 1 . . . A 7 ILE QD1 . 18410 1
46 . 1 1 8 8 ALA H H 1 7.621 0.001 . 1 . . . A 8 ALA HN . 18410 1
47 . 1 1 8 8 ALA HA H 1 4.105 0.000 . 1 . . . A 8 ALA HA . 18410 1
48 . 1 1 8 8 ALA HB1 H 1 1.535 0.000 . 1 . . . A 8 ALA QB . 18410 1
49 . 1 1 8 8 ALA HB2 H 1 1.535 0.000 . 1 . . . A 8 ALA QB . 18410 1
50 . 1 1 8 8 ALA HB3 H 1 1.535 0.000 . 1 . . . A 8 ALA QB . 18410 1
51 . 1 1 9 9 VAL H H 1 8.055 0.001 . 1 . . . A 9 VAL HN . 18410 1
52 . 1 1 9 9 VAL HA H 1 3.777 0.001 . 1 . . . A 9 VAL HA . 18410 1
53 . 1 1 9 9 VAL HB H 1 2.157 0.001 . 1 . . . A 9 VAL HB . 18410 1
54 . 1 1 9 9 VAL HG11 H 1 1.087 0.001 . 2 . . . A 9 VAL QG1 . 18410 1
55 . 1 1 9 9 VAL HG12 H 1 1.087 0.001 . 2 . . . A 9 VAL QG1 . 18410 1
56 . 1 1 9 9 VAL HG13 H 1 1.087 0.001 . 2 . . . A 9 VAL QG1 . 18410 1
57 . 1 1 9 9 VAL HG21 H 1 0.986 0.000 . 2 . . . A 9 VAL QG2 . 18410 1
58 . 1 1 9 9 VAL HG22 H 1 0.986 0.000 . 2 . . . A 9 VAL QG2 . 18410 1
59 . 1 1 9 9 VAL HG23 H 1 0.986 0.000 . 2 . . . A 9 VAL QG2 . 18410 1
60 . 1 1 10 10 ALA H H 1 7.925 0.001 . 1 . . . A 10 ALA HN . 18410 1
61 . 1 1 10 10 ALA HA H 1 4.132 0.000 . 1 . . . A 10 ALA HA . 18410 1
62 . 1 1 10 10 ALA HB1 H 1 1.555 0.000 . 1 . . . A 10 ALA QB . 18410 1
63 . 1 1 10 10 ALA HB2 H 1 1.555 0.000 . 1 . . . A 10 ALA QB . 18410 1
64 . 1 1 10 10 ALA HB3 H 1 1.555 0.000 . 1 . . . A 10 ALA QB . 18410 1
65 . 1 1 11 11 ALA H H 1 8.722 0.001 . 1 . . . A 11 ALA HN . 18410 1
66 . 1 1 11 11 ALA HA H 1 4.241 0.000 . 1 . . . A 11 ALA HA . 18410 1
67 . 1 1 11 11 ALA HB1 H 1 1.531 0.001 . 1 . . . A 11 ALA QB . 18410 1
68 . 1 1 11 11 ALA HB2 H 1 1.531 0.001 . 1 . . . A 11 ALA QB . 18410 1
69 . 1 1 11 11 ALA HB3 H 1 1.531 0.001 . 1 . . . A 11 ALA QB . 18410 1
70 . 1 1 12 12 GLY H H 1 8.164 0.002 . 1 . . . . 12 Gly HN . 18410 1
71 . 1 1 12 12 GLY HA2 H 1 3.976 0.000 . 2 . . . . 12 Gly QA . 18410 1
72 . 1 1 12 12 GLY HA3 H 1 3.976 0.000 . 2 . . . . 12 Gly QA . 18410 1
73 . 1 1 13 13 ALA H H 1 8.454 0.001 . 1 . . . A 13 ALA HN . 18410 1
74 . 1 1 13 13 ALA HA H 1 4.273 0.000 . 1 . . . A 13 ALA HA . 18410 1
75 . 1 1 13 13 ALA HB1 H 1 1.542 0.000 . 1 . . . A 13 ALA QB . 18410 1
76 . 1 1 13 13 ALA HB2 H 1 1.542 0.000 . 1 . . . A 13 ALA QB . 18410 1
77 . 1 1 13 13 ALA HB3 H 1 1.542 0.000 . 1 . . . A 13 ALA QB . 18410 1
78 . 1 1 14 14 GLY H H 1 8.454 0.001 . 1 . . . . 14 Gly HN . 18410 1
79 . 1 1 14 14 GLY HA2 H 1 4.021 0.000 . 2 . . . . 14 Gly QA . 18410 1
80 . 1 1 14 14 GLY HA3 H 1 4.021 0.000 . 2 . . . . 14 Gly QA . 18410 1
81 . 1 1 15 15 THR H H 1 7.994 0.001 . 1 . . . A 15 THR HN . 18410 1
82 . 1 1 15 15 THR HA H 1 4.210 0.001 . 1 . . . A 15 THR HA . 18410 1
83 . 1 1 15 15 THR HB H 1 4.357 0.001 . 1 . . . A 15 THR HB . 18410 1
84 . 1 1 15 15 THR HG21 H 1 1.371 0.001 . 1 . . . A 15 THR QG2 . 18410 1
85 . 1 1 15 15 THR HG22 H 1 1.371 0.001 . 1 . . . A 15 THR QG2 . 18410 1
86 . 1 1 15 15 THR HG23 H 1 1.371 0.001 . 1 . . . A 15 THR QG2 . 18410 1
87 . 1 1 16 16 GLY H H 1 8.132 0.001 . 1 . . . . 16 Gly HN . 18410 1
88 . 1 1 16 16 GLY HA2 H 1 3.949 0.000 . 2 . . . . 16 Gly HA2 . 18410 1
89 . 1 1 16 16 GLY HA3 H 1 3.866 0.001 . 2 . . . . 16 Gly HA3 . 18410 1
90 . 1 1 17 17 TYR H H 1 7.967 0.001 . 1 . . . A 17 TYR HN . 18410 1
91 . 1 1 17 17 TYR HA H 1 4.283 0.001 . 1 . . . A 17 TYR HA . 18410 1
92 . 1 1 17 17 TYR HB2 H 1 3.166 0.000 . 2 . . . A 17 TYR HB2 . 18410 1
93 . 1 1 17 17 TYR HB3 H 1 3.091 0.001 . 2 . . . A 17 TYR HB3 . 18410 1
94 . 1 1 17 17 TYR HD1 H 1 7.002 0.001 . 3 . . . A 17 TYR HD1 . 18410 1
95 . 1 1 17 17 TYR HE1 H 1 6.822 0.001 . 3 . . . A 17 TYR HE1 . 18410 1
96 . 1 1 18 18 PHE H H 1 8.082 0.001 . 1 . . . A 18 PHE HN . 18410 1
97 . 1 1 18 18 PHE HA H 1 4.256 0.001 . 1 . . . A 18 PHE HA . 18410 1
98 . 1 1 18 18 PHE HB2 H 1 3.265 0.000 . 2 . . . A 18 PHE QB . 18410 1
99 . 1 1 18 18 PHE HB3 H 1 3.265 0.000 . 2 . . . A 18 PHE QB . 18410 1
100 . 1 1 18 18 PHE HD2 H 1 7.273 0.001 . 3 . . . A 18 PHE HD2 . 18410 1
101 . 1 1 19 19 LEU H H 1 8.176 0.001 . 1 . . . A 19 LEU HN . 18410 1
102 . 1 1 19 19 LEU HA H 1 4.050 0.001 . 1 . . . A 19 LEU HA . 18410 1
103 . 1 1 19 19 LEU HB2 H 1 1.739 0.000 . 2 . . . A 19 LEU QB . 18410 1
104 . 1 1 19 19 LEU HB3 H 1 1.739 0.000 . 2 . . . A 19 LEU QB . 18410 1
105 . 1 1 19 19 LEU HG H 1 1.365 0.001 . 1 . . . A 19 LEU HG . 18410 1
106 . 1 1 19 19 LEU HD11 H 1 0.908 0.000 . 2 . . . A 19 LEU QD1 . 18410 1
107 . 1 1 19 19 LEU HD12 H 1 0.908 0.000 . 2 . . . A 19 LEU QD1 . 18410 1
108 . 1 1 19 19 LEU HD13 H 1 0.908 0.000 . 2 . . . A 19 LEU QD1 . 18410 1
109 . 1 1 19 19 LEU HD21 H 1 0.879 0.000 . 2 . . . A 19 LEU QD2 . 18410 1
110 . 1 1 19 19 LEU HD22 H 1 0.879 0.000 . 2 . . . A 19 LEU QD2 . 18410 1
111 . 1 1 19 19 LEU HD23 H 1 0.879 0.000 . 2 . . . A 19 LEU QD2 . 18410 1
112 . 1 1 20 20 PHE H H 1 8.178 0.001 . 1 . . . A 20 PHE HN . 18410 1
113 . 1 1 20 20 PHE HA H 1 4.422 0.001 . 1 . . . A 20 PHE HA . 18410 1
114 . 1 1 20 20 PHE HB2 H 1 3.172 0.000 . 2 . . . A 20 PHE HB2 . 18410 1
115 . 1 1 20 20 PHE HB3 H 1 3.132 0.000 . 2 . . . A 20 PHE HB3 . 18410 1
116 . 1 1 20 20 PHE HD2 H 1 7.220 0.001 . 3 . . . A 20 PHE HD2 . 18410 1
117 . 1 1 20 20 PHE HE2 H 1 7.327 0.001 . 3 . . . A 20 PHE HE2 . 18410 1
118 . 1 1 21 21 SER H H 1 7.941 0.001 . 1 . . . A 21 SER HN . 18410 1
119 . 1 1 21 21 SER HA H 1 4.154 0.000 . 1 . . . A 21 SER HA . 18410 1
120 . 1 1 21 21 SER HB2 H 1 3.854 0.001 . 2 . . . A 21 SER HB2 . 18410 1
121 . 1 1 21 21 SER HB3 H 1 3.717 0.000 . 2 . . . A 21 SER HB3 . 18410 1
122 . 1 1 22 22 TRP H H 1 7.698 0.002 . 1 . . . A 22 TRP HN . 18410 1
123 . 1 1 22 22 TRP HA H 1 4.574 0.001 . 1 . . . A 22 TRP HA . 18410 1
124 . 1 1 22 22 TRP HB2 H 1 3.276 0.001 . 2 . . . A 22 TRP HB2 . 18410 1
125 . 1 1 22 22 TRP HB3 H 1 3.239 0.000 . 2 . . . A 22 TRP HB3 . 18410 1
126 . 1 1 22 22 TRP HD1 H 1 7.137 0.000 . 1 . . . A 22 TRP HD1 . 18410 1
127 . 1 1 22 22 TRP HE1 H 1 9.168 0.001 . 1 . . . A 22 TRP HE1 . 18410 1
128 . 1 1 22 22 TRP HE3 H 1 7.608 0.001 . 1 . . . A 22 TRP HE3 . 18410 1
129 . 1 1 22 22 TRP HZ2 H 1 7.464 0.000 . 1 . . . A 22 TRP HZ2 . 18410 1
130 . 1 1 22 22 TRP HZ3 H 1 7.171 0.000 . 1 . . . A 22 TRP HZ3 . 18410 1
131 . 1 1 22 22 TRP HH2 H 1 7.256 0.000 . 1 . . . A 22 TRP HH2 . 18410 1
132 . 1 1 23 23 LYS H H 1 7.793 0.001 . 1 . . . A 23 LYS HN . 18410 1
133 . 1 1 23 23 LYS HA H 1 4.163 0.000 . 1 . . . A 23 LYS HA . 18410 1
134 . 1 1 23 23 LYS HB2 H 1 1.805 0.001 . 2 . . . A 23 LYS QB . 18410 1
135 . 1 1 23 23 LYS HB3 H 1 1.805 0.001 . 2 . . . A 23 LYS QB . 18410 1
136 . 1 1 23 23 LYS HG2 H 1 1.296 0.001 . 2 . . . A 23 LYS QG . 18410 1
137 . 1 1 23 23 LYS HG3 H 1 1.296 0.001 . 2 . . . A 23 LYS QG . 18410 1
138 . 1 1 23 23 LYS HD2 H 1 1.628 0.000 . 2 . . . A 23 LYS QD . 18410 1
139 . 1 1 23 23 LYS HD3 H 1 1.628 0.000 . 2 . . . A 23 LYS QD . 18410 1
140 . 1 1 24 24 LYS H H 1 7.782 0.001 . 1 . . . A 24 LYS HN . 18410 1
141 . 1 1 24 24 LYS HA H 1 4.236 0.001 . 1 . . . A 24 LYS HA . 18410 1
142 . 1 1 24 24 LYS HB2 H 1 1.891 0.001 . 2 . . . A 24 LYS QB . 18410 1
143 . 1 1 24 24 LYS HB3 H 1 1.891 0.001 . 2 . . . A 24 LYS QB . 18410 1
144 . 1 1 24 24 LYS HG2 H 1 1.405 0.001 . 2 . . . A 24 LYS QG . 18410 1
145 . 1 1 24 24 LYS HG3 H 1 1.405 0.001 . 2 . . . A 24 LYS QG . 18410 1
146 . 1 1 24 24 LYS HD2 H 1 1.784 0.001 . 2 . . . A 24 LYS QD . 18410 1
147 . 1 1 24 24 LYS HD3 H 1 1.784 0.001 . 2 . . . A 24 LYS QD . 18410 1
stop_
save_