###################################
# 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_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1
_Assigned_chem_shift_list.Entry_ID 30057
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name .
_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 $chem_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 TOCSY' . . . 30057 1
2 '2D 1H-1H NOESY' . . . 30057 1
3 '2D 1H-1H COSY' . . . 30057 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 $software_1 . . 30057 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID
_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 2 2 ILE H H 1 8.8000 . . 1 . . . . A 2 ILE H . 30057 1
2 . 1 . 1 2 2 ILE HA H 1 3.9100 . . 1 . . . . A 2 ILE HA . 30057 1
3 . 1 . 1 2 2 ILE HB H 1 1.8300 . . 1 . . . . A 2 ILE HB . 30057 1
4 . 1 . 1 2 2 ILE HG12 H 1 1.5400 . . 1 . . . . A 2 ILE HG12 . 30057 1
5 . 1 . 1 2 2 ILE HG13 H 1 1.1800 . . 1 . . . . A 2 ILE HG13 . 30057 1
6 . 1 . 1 2 2 ILE HG21 H 1 0.7900 . . 1 . . . . A 2 ILE HG21 . 30057 1
7 . 1 . 1 2 2 ILE HG22 H 1 0.7900 . . 1 . . . . A 2 ILE HG22 . 30057 1
8 . 1 . 1 2 2 ILE HG23 H 1 0.7900 . . 1 . . . . A 2 ILE HG23 . 30057 1
9 . 1 . 1 2 2 ILE HD11 H 1 0.8800 . . 1 . . . . A 2 ILE HD11 . 30057 1
10 . 1 . 1 2 2 ILE HD12 H 1 0.8800 . . 1 . . . . A 2 ILE HD12 . 30057 1
11 . 1 . 1 2 2 ILE HD13 H 1 0.8800 . . 1 . . . . A 2 ILE HD13 . 30057 1
12 . 1 . 1 3 3 PHE H H 1 8.9000 . . 1 . . . . A 3 PHE H . 30057 1
13 . 1 . 1 3 3 PHE HA H 1 4.3500 . . 1 . . . . A 3 PHE HA . 30057 1
14 . 1 . 1 3 3 PHE HB2 H 1 3.2100 . . 2 . . . . A 3 PHE HB2 . 30057 1
15 . 1 . 1 3 3 PHE HD1 H 1 7.2300 . . 3 . . . . A 3 PHE HD1 . 30057 1
16 . 1 . 1 3 3 PHE HD2 H 1 7.2300 . . 3 . . . . A 3 PHE HD2 . 30057 1
17 . 1 . 1 3 3 PHE HE1 H 1 7.2500 . . 3 . . . . A 3 PHE HE1 . 30057 1
18 . 1 . 1 3 3 PHE HE2 H 1 7.2500 . . 3 . . . . A 3 PHE HE2 . 30057 1
19 . 1 . 1 3 3 PHE HZ H 1 7.0900 . . 1 . . . . A 3 PHE HZ . 30057 1
20 . 1 . 1 4 4 GLY H H 1 8.5100 . . 1 . . . . A 4 GLY H . 30057 1
21 . 1 . 1 4 4 GLY HA2 H 1 3.9300 . . 1 . . . . A 4 GLY HA2 . 30057 1
22 . 1 . 1 5 5 ALA H H 1 7.9100 . . 1 . . . . A 5 ALA H . 30057 1
23 . 1 . 1 5 5 ALA HA H 1 4.4000 . . 1 . . . . A 5 ALA HA . 30057 1
24 . 1 . 1 5 5 ALA HB1 H 1 1.5200 . . 1 . . . . A 5 ALA HB1 . 30057 1
25 . 1 . 1 5 5 ALA HB2 H 1 1.5200 . . 1 . . . . A 5 ALA HB2 . 30057 1
26 . 1 . 1 5 5 ALA HB3 H 1 1.5200 . . 1 . . . . A 5 ALA HB3 . 30057 1
27 . 1 . 1 6 6 ILE H H 1 7.9200 . . 1 . . . . A 6 ILE H . 30057 1
28 . 1 . 1 6 6 ILE HA H 1 4.1300 . . 1 . . . . A 6 ILE HA . 30057 1
29 . 1 . 1 6 6 ILE HB H 1 1.9700 . . 1 . . . . A 6 ILE HB . 30057 1
30 . 1 . 1 6 6 ILE HG12 H 1 1.5200 . . 1 . . . . A 6 ILE HG12 . 30057 1
31 . 1 . 1 6 6 ILE HG13 H 1 0.9300 . . 1 . . . . A 6 ILE HG13 . 30057 1
32 . 1 . 1 7 7 TRP H H 1 8.3800 . . 1 . . . . A 7 TRP H . 30057 1
33 . 1 . 1 7 7 TRP HA H 1 4.6100 . . 1 . . . . A 7 TRP HA . 30057 1
34 . 1 . 1 7 7 TRP HB2 H 1 3.5300 . . 2 . . . . A 7 TRP HB2 . 30057 1
35 . 1 . 1 7 7 TRP HB3 H 1 3.2100 . . 2 . . . . A 7 TRP HB3 . 30057 1
36 . 1 . 1 7 7 TRP HD1 H 1 7.1700 . . 1 . . . . A 7 TRP HD1 . 30057 1
37 . 1 . 1 7 7 TRP HE1 H 1 10.6200 . . 1 . . . . A 7 TRP HE1 . 30057 1
38 . 1 . 1 7 7 TRP HE3 H 1 7.8300 . . 1 . . . . A 7 TRP HE3 . 30057 1
39 . 1 . 1 7 7 TRP HZ2 H 1 7.1700 . . 1 . . . . A 7 TRP HZ2 . 30057 1
40 . 1 . 1 7 7 TRP HZ3 H 1 6.9300 . . 1 . . . . A 7 TRP HZ3 . 30057 1
41 . 1 . 1 7 7 TRP HH2 H 1 7.2800 . . 1 . . . . A 7 TRP HH2 . 30057 1
42 . 1 . 1 8 8 PRO HA H 1 4.0800 . . 1 . . . . A 8 PRO HA . 30057 1
43 . 1 . 1 8 8 PRO HB2 H 1 2.2400 . . 2 . . . . A 8 PRO HB2 . 30057 1
44 . 1 . 1 8 8 PRO HB3 H 1 2.2400 . . 2 . . . . A 8 PRO HB3 . 30057 1
45 . 1 . 1 8 8 PRO HG2 H 1 2.2400 . . 2 . . . . A 8 PRO HG2 . 30057 1
46 . 1 . 1 8 8 PRO HD2 H 1 3.6200 . . 2 . . . . A 8 PRO HD2 . 30057 1
47 . 1 . 1 8 8 PRO HD3 H 1 3.5600 . . 2 . . . . A 8 PRO HD3 . 30057 1
48 . 1 . 1 9 9 LEU H H 1 7.0100 . . 1 . . . . A 9 LEU H . 30057 1
49 . 1 . 1 9 9 LEU HA H 1 4.1800 . . 1 . . . . A 9 LEU HA . 30057 1
50 . 1 . 1 9 9 LEU HB2 H 1 1.9900 . . 2 . . . . A 9 LEU HB2 . 30057 1
51 . 1 . 1 9 9 LEU HB3 H 1 1.9900 . . 2 . . . . A 9 LEU HB3 . 30057 1
52 . 1 . 1 9 9 LEU HG H 1 1.5700 . . 1 . . . . A 9 LEU HG . 30057 1
53 . 1 . 1 9 9 LEU HD11 H 1 0.9100 . . 2 . . . . A 9 LEU HD11 . 30057 1
54 . 1 . 1 9 9 LEU HD12 H 1 0.9100 . . 2 . . . . A 9 LEU HD12 . 30057 1
55 . 1 . 1 9 9 LEU HD13 H 1 0.9100 . . 2 . . . . A 9 LEU HD13 . 30057 1
56 . 1 . 1 9 9 LEU HD21 H 1 0.9800 . . 2 . . . . A 9 LEU HD21 . 30057 1
57 . 1 . 1 9 9 LEU HD22 H 1 0.9800 . . 2 . . . . A 9 LEU HD22 . 30057 1
58 . 1 . 1 9 9 LEU HD23 H 1 0.9800 . . 2 . . . . A 9 LEU HD23 . 30057 1
59 . 1 . 1 10 10 ALA H H 1 8.3200 . . 1 . . . . A 10 ALA H . 30057 1
60 . 1 . 1 10 10 ALA HA H 1 3.9600 . . 1 . . . . A 10 ALA HA . 30057 1
61 . 1 . 1 10 10 ALA HB1 H 1 1.4000 . . 1 . . . . A 10 ALA HB1 . 30057 1
62 . 1 . 1 10 10 ALA HB2 H 1 1.4000 . . 1 . . . . A 10 ALA HB2 . 30057 1
63 . 1 . 1 10 10 ALA HB3 H 1 1.4000 . . 1 . . . . A 10 ALA HB3 . 30057 1
64 . 1 . 1 11 11 LEU H H 1 8.4400 . . 1 . . . . A 11 LEU H . 30057 1
65 . 1 . 1 11 11 LEU HA H 1 3.8300 . . 1 . . . . A 11 LEU HA . 30057 1
66 . 1 . 1 11 11 LEU HB2 H 1 1.4600 . . 2 . . . . A 11 LEU HB2 . 30057 1
67 . 1 . 1 11 11 LEU HB3 H 1 1.1600 . . 2 . . . . A 11 LEU HB3 . 30057 1
68 . 1 . 1 11 11 LEU HG H 1 1.3800 . . 1 . . . . A 11 LEU HG . 30057 1
69 . 1 . 1 11 11 LEU HD11 H 1 0.8000 . . 2 . . . . A 11 LEU HD11 . 30057 1
70 . 1 . 1 11 11 LEU HD12 H 1 0.8000 . . 2 . . . . A 11 LEU HD12 . 30057 1
71 . 1 . 1 11 11 LEU HD13 H 1 0.8000 . . 2 . . . . A 11 LEU HD13 . 30057 1
72 . 1 . 1 12 12 GLY H H 1 7.8600 . . 1 . . . . A 12 GLY H . 30057 1
73 . 1 . 1 12 12 GLY HA2 H 1 3.8900 . . 2 . . . . A 12 GLY HA2 . 30057 1
74 . 1 . 1 12 12 GLY HA3 H 1 3.7100 . . 2 . . . . A 12 GLY HA3 . 30057 1
75 . 1 . 1 13 13 ALA H H 1 7.8700 . . 1 . . . . A 13 ALA H . 30057 1
76 . 1 . 1 13 13 ALA HA H 1 4.2800 . . 1 . . . . A 13 ALA HA . 30057 1
77 . 1 . 1 13 13 ALA HB1 H 1 1.5100 . . 1 . . . . A 13 ALA HB1 . 30057 1
78 . 1 . 1 13 13 ALA HB2 H 1 1.5100 . . 1 . . . . A 13 ALA HB2 . 30057 1
79 . 1 . 1 13 13 ALA HB3 H 1 1.5100 . . 1 . . . . A 13 ALA HB3 . 30057 1
80 . 1 . 1 14 14 LEU H H 1 8.3000 . . 1 . . . . A 14 LEU H . 30057 1
81 . 1 . 1 14 14 LEU HA H 1 4.0600 . . 1 . . . . A 14 LEU HA . 30057 1
82 . 1 . 1 14 14 LEU HB2 H 1 1.8700 . . 2 . . . . A 14 LEU HB2 . 30057 1
83 . 1 . 1 14 14 LEU HB3 H 1 1.6700 . . 2 . . . . A 14 LEU HB3 . 30057 1
84 . 1 . 1 14 14 LEU HG H 1 0.9000 . . 1 . . . . A 14 LEU HG . 30057 1
85 . 1 . 1 15 15 LYS H H 1 8.4100 . . 1 . . . . A 15 LYS H . 30057 1
86 . 1 . 1 15 15 LYS HA H 1 3.8400 . . 1 . . . . A 15 LYS HA . 30057 1
87 . 1 . 1 15 15 LYS HB2 H 1 1.9300 . . 2 . . . . A 15 LYS HB2 . 30057 1
88 . 1 . 1 15 15 LYS HG2 H 1 1.6400 . . 2 . . . . A 15 LYS HG2 . 30057 1
89 . 1 . 1 15 15 LYS HD2 H 1 1.7200 . . 2 . . . . A 15 LYS HD2 . 30057 1
90 . 1 . 1 15 15 LYS HE2 H 1 2.9100 . . 2 . . . . A 15 LYS HE2 . 30057 1
91 . 1 . 1 16 16 ASN H H 1 7.7700 . . 1 . . . . A 16 ASN H . 30057 1
92 . 1 . 1 16 16 ASN HA H 1 4.5000 . . 1 . . . . A 16 ASN HA . 30057 1
93 . 1 . 1 16 16 ASN HB2 H 1 2.9400 . . 2 . . . . A 16 ASN HB2 . 30057 1
94 . 1 . 1 16 16 ASN HB3 H 1 2.8600 . . 2 . . . . A 16 ASN HB3 . 30057 1
95 . 1 . 1 16 16 ASN HD21 H 1 7.8400 . . 2 . . . . A 16 ASN HD21 . 30057 1
96 . 1 . 1 16 16 ASN HD22 H 1 6.9400 . . 2 . . . . A 16 ASN HD22 . 30057 1
97 . 1 . 1 17 17 LEU H H 1 8.0000 . . 1 . . . . A 17 LEU H . 30057 1
98 . 1 . 1 17 17 LEU HA H 1 4.1800 . . 1 . . . . A 17 LEU HA . 30057 1
99 . 1 . 1 17 17 LEU HB2 H 1 1.9800 . . 2 . . . . A 17 LEU HB2 . 30057 1
100 . 1 . 1 17 17 LEU HB3 H 1 1.9200 . . 2 . . . . A 17 LEU HB3 . 30057 1
101 . 1 . 1 17 17 LEU HG H 1 1.5100 . . 1 . . . . A 17 LEU HG . 30057 1
102 . 1 . 1 17 17 LEU HD11 H 1 0.9900 . . 2 . . . . A 17 LEU HD11 . 30057 1
103 . 1 . 1 17 17 LEU HD12 H 1 0.9900 . . 2 . . . . A 17 LEU HD12 . 30057 1
104 . 1 . 1 17 17 LEU HD13 H 1 0.9900 . . 2 . . . . A 17 LEU HD13 . 30057 1
105 . 1 . 1 17 17 LEU HD21 H 1 0.9300 . . 2 . . . . A 17 LEU HD21 . 30057 1
106 . 1 . 1 17 17 LEU HD22 H 1 0.9300 . . 2 . . . . A 17 LEU HD22 . 30057 1
107 . 1 . 1 17 17 LEU HD23 H 1 0.9300 . . 2 . . . . A 17 LEU HD23 . 30057 1
108 . 1 . 1 18 18 ILE H H 1 7.8100 . . 1 . . . . A 18 ILE H . 30057 1
109 . 1 . 1 18 18 ILE HA H 1 3.9000 . . 1 . . . . A 18 ILE HA . 30057 1
110 . 1 . 1 18 18 ILE HB H 1 1.9500 . . 1 . . . . A 18 ILE HB . 30057 1
111 . 1 . 1 18 18 ILE HG12 H 1 1.5100 . . 1 . . . . A 18 ILE HG12 . 30057 1
112 . 1 . 1 18 18 ILE HG13 H 1 0.9300 . . 1 . . . . A 18 ILE HG13 . 30057 1
113 . 1 . 1 18 18 ILE HG21 H 1 0.9600 . . 1 . . . . A 18 ILE HG21 . 30057 1
114 . 1 . 1 18 18 ILE HG22 H 1 0.9600 . . 1 . . . . A 18 ILE HG22 . 30057 1
115 . 1 . 1 18 18 ILE HG23 H 1 0.9600 . . 1 . . . . A 18 ILE HG23 . 30057 1
116 . 1 . 1 18 18 ILE HD11 H 1 1.3100 . . 1 . . . . A 18 ILE HD11 . 30057 1
117 . 1 . 1 18 18 ILE HD12 H 1 1.3100 . . 1 . . . . A 18 ILE HD12 . 30057 1
118 . 1 . 1 18 18 ILE HD13 H 1 1.3100 . . 1 . . . . A 18 ILE HD13 . 30057 1
119 . 1 . 1 19 19 LYS H H 1 7.7800 . . 1 . . . . A 19 LYS H . 30057 1
120 . 1 . 1 19 19 LYS HA H 1 4.1400 . . 1 . . . . A 19 LYS HA . 30057 1
121 . 1 . 1 19 19 LYS HB2 H 1 1.9300 . . 2 . . . . A 19 LYS HB2 . 30057 1
122 . 1 . 1 19 19 LYS HG2 H 1 1.6000 . . 2 . . . . A 19 LYS HG2 . 30057 1
123 . 1 . 1 19 19 LYS HG3 H 1 1.6000 . . 2 . . . . A 19 LYS HG3 . 30057 1
124 . 1 . 1 19 19 LYS HD2 H 1 1.7200 . . 2 . . . . A 19 LYS HD2 . 30057 1
125 . 1 . 1 19 19 LYS HD3 H 1 1.7200 . . 2 . . . . A 19 LYS HD3 . 30057 1
126 . 1 . 1 19 19 LYS HE2 H 1 3.0100 . . 2 . . . . A 19 LYS HE2 . 30057 1
127 . 1 . 1 19 19 LYS HZ1 H 1 7.2000 . . 1 . . . . A 19 LYS HZ1 . 30057 1
128 . 1 . 1 19 19 LYS HZ2 H 1 7.2000 . . 1 . . . . A 19 LYS HZ2 . 30057 1
129 . 1 . 1 19 19 LYS HZ3 H 1 7.2000 . . 1 . . . . A 19 LYS HZ3 . 30057 1
stop_
save_