###################################
# 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_assignment_data_set_one
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_data_set_one
_Assigned_chem_shift_list.Entry_ID 392
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one
_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_one . 392 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 24 24 ASP H H 1 8.52 . . 1 . . . . . . . . 392 1
2 . 1 1 24 24 ASP HA H 1 4.55 . . 1 . . . . . . . . 392 1
3 . 1 1 24 24 ASP HB2 H 1 1.64 . . 1 . . . . . . . . 392 1
4 . 1 1 24 24 ASP HB3 H 1 1.64 . . 1 . . . . . . . . 392 1
5 . 1 1 25 25 GLY H H 1 10.61 . . 1 . . . . . . . . 392 1
6 . 1 1 25 25 GLY HA2 H 1 3.75 . . 2 . . . . . . . . 392 1
7 . 1 1 25 25 GLY HA3 H 1 4.42 . . 2 . . . . . . . . 392 1
8 . 1 1 26 26 THR H H 1 8.22 . . 1 . . . . . . . . 392 1
9 . 1 1 26 26 THR HA H 1 5.46 . . 1 . . . . . . . . 392 1
10 . 1 1 26 26 THR HB H 1 3.83 . . 1 . . . . . . . . 392 1
11 . 1 1 26 26 THR HG21 H 1 1.07 . . 1 . . . . . . . . 392 1
12 . 1 1 26 26 THR HG22 H 1 1.07 . . 1 . . . . . . . . 392 1
13 . 1 1 26 26 THR HG23 H 1 1.07 . . 1 . . . . . . . . 392 1
14 . 1 1 27 27 ILE H H 1 9.97 . . 1 . . . . . . . . 392 1
15 . 1 1 27 27 ILE HA H 1 4.79 . . 1 . . . . . . . . 392 1
16 . 1 1 27 27 ILE HB H 1 1.83 . . 1 . . . . . . . . 392 1
17 . 1 1 28 28 THR H H 1 8.47 . . 1 . . . . . . . . 392 1
18 . 1 1 28 28 THR HA H 1 4.89 . . 1 . . . . . . . . 392 1
19 . 1 1 28 28 THR HB H 1 4.81 . . 1 . . . . . . . . 392 1
20 . 1 1 28 28 THR HG21 H 1 1.33 . . 1 . . . . . . . . 392 1
21 . 1 1 28 28 THR HG22 H 1 1.33 . . 1 . . . . . . . . 392 1
22 . 1 1 28 28 THR HG23 H 1 1.33 . . 1 . . . . . . . . 392 1
23 . 1 1 29 29 THR H H 1 9.14 . . 1 . . . . . . . . 392 1
24 . 1 1 29 29 THR HA H 1 3.73 . . 1 . . . . . . . . 392 1
25 . 1 1 29 29 THR HB H 1 4.2 . . 1 . . . . . . . . 392 1
26 . 1 1 29 29 THR HG21 H 1 1.29 . . 1 . . . . . . . . 392 1
27 . 1 1 29 29 THR HG22 H 1 1.29 . . 1 . . . . . . . . 392 1
28 . 1 1 29 29 THR HG23 H 1 1.29 . . 1 . . . . . . . . 392 1
29 . 1 1 30 30 LYS H H 1 8.74 . . 1 . . . . . . . . 392 1
30 . 1 1 60 60 ASN H H 1 8.18 . . 1 . . . . . . . . 392 1
31 . 1 1 60 60 ASN HA H 1 4.66 . . 1 . . . . . . . . 392 1
32 . 1 1 61 61 GLY H H 1 10.63 . . 1 . . . . . . . . 392 1
33 . 1 1 61 61 GLY HA2 H 1 3.52 . . 2 . . . . . . . . 392 1
34 . 1 1 61 61 GLY HA3 H 1 4.3 . . 2 . . . . . . . . 392 1
35 . 1 1 62 62 THR H H 1 7.69 . . 1 . . . . . . . . 392 1
36 . 1 1 62 62 THR HA H 1 4.81 . . 1 . . . . . . . . 392 1
37 . 1 1 62 62 THR HB H 1 4.03 . . 1 . . . . . . . . 392 1
38 . 1 1 62 62 THR HG21 H 1 1.16 . . 1 . . . . . . . . 392 1
39 . 1 1 62 62 THR HG22 H 1 1.16 . . 1 . . . . . . . . 392 1
40 . 1 1 62 62 THR HG23 H 1 1.16 . . 1 . . . . . . . . 392 1
41 . 1 1 63 63 ILE H H 1 8.8 . . 1 . . . . . . . . 392 1
42 . 1 1 63 63 ILE HA H 1 5.35 . . 1 . . . . . . . . 392 1
43 . 1 1 63 63 ILE HB H 1 2.3 . . 1 . . . . . . . . 392 1
44 . 1 1 63 63 ILE HG21 H 1 1.36 . . 1 . . . . . . . . 392 1
45 . 1 1 63 63 ILE HG22 H 1 1.36 . . 1 . . . . . . . . 392 1
46 . 1 1 63 63 ILE HG23 H 1 1.36 . . 1 . . . . . . . . 392 1
47 . 1 1 64 64 ASP H H 1 9.05 . . 1 . . . . . . . . 392 1
48 . 1 1 64 64 ASP HA H 1 5.51 . . 1 . . . . . . . . 392 1
49 . 1 1 64 64 ASP HB2 H 1 2.87 . . 2 . . . . . . . . 392 1
50 . 1 1 64 64 ASP HB3 H 1 3.19 . . 2 . . . . . . . . 392 1
51 . 1 1 65 65 PHE H H 1 8.95 . . 1 . . . . . . . . 392 1
52 . 1 1 65 65 PHE HA H 1 3.96 . . 1 . . . . . . . . 392 1
53 . 1 1 65 65 PHE HB2 H 1 2.35 . . 2 . . . . . . . . 392 1
54 . 1 1 65 65 PHE HB3 H 1 2.83 . . 2 . . . . . . . . 392 1
55 . 1 1 65 65 PHE HD1 H 1 7.08 . . 1 . . . . . . . . 392 1
56 . 1 1 65 65 PHE HD2 H 1 7.08 . . 1 . . . . . . . . 392 1
57 . 1 1 65 65 PHE HE1 H 1 7.28 . . 1 . . . . . . . . 392 1
58 . 1 1 65 65 PHE HE2 H 1 7.28 . . 1 . . . . . . . . 392 1
59 . 1 1 65 65 PHE HZ H 1 7.38 . . 1 . . . . . . . . 392 1
60 . 1 1 97 97 ASN H H 1 8.44 . . 1 . . . . . . . . 392 1
61 . 1 1 97 97 ASN HA H 1 4.42 . . 1 . . . . . . . . 392 1
62 . 1 1 98 98 GLY H H 1 10.72 . . 1 . . . . . . . . 392 1
63 . 1 1 98 98 GLY HA2 H 1 3.5 . . 2 . . . . . . . . 392 1
64 . 1 1 98 98 GLY HA3 H 1 4.14 . . 2 . . . . . . . . 392 1
65 . 1 1 99 99 TYR H H 1 7.71 . . 1 . . . . . . . . 392 1
66 . 1 1 99 99 TYR HA H 1 5.09 . . 1 . . . . . . . . 392 1
67 . 1 1 99 99 TYR HB2 H 1 2.6 . . 1 . . . . . . . . 392 1
68 . 1 1 99 99 TYR HB3 H 1 2.6 . . 1 . . . . . . . . 392 1
69 . 1 1 99 99 TYR HD1 H 1 6.79 . . 1 . . . . . . . . 392 1
70 . 1 1 99 99 TYR HD2 H 1 6.79 . . 1 . . . . . . . . 392 1
71 . 1 1 99 99 TYR HE1 H 1 6.96 . . 1 . . . . . . . . 392 1
72 . 1 1 99 99 TYR HE2 H 1 6.96 . . 1 . . . . . . . . 392 1
73 . 1 1 100 100 ILE H H 1 10.26 . . 1 . . . . . . . . 392 1
74 . 1 1 100 100 ILE HA H 1 4.74 . . 1 . . . . . . . . 392 1
75 . 1 1 100 100 ILE HB H 1 2.04 . . 1 . . . . . . . . 392 1
76 . 1 1 101 101 SER H H 1 9.03 . . 1 . . . . . . . . 392 1
77 . 1 1 101 101 SER HA H 1 5 . . 1 . . . . . . . . 392 1
78 . 1 1 101 101 SER HB2 H 1 4.51 . . 1 . . . . . . . . 392 1
79 . 1 1 101 101 SER HB3 H 1 4.51 . . 1 . . . . . . . . 392 1
80 . 1 1 102 102 ALA H H 1 9.31 . . 1 . . . . . . . . 392 1
81 . 1 1 102 102 ALA HA H 1 3.96 . . 1 . . . . . . . . 392 1
82 . 1 1 102 102 ALA HB1 H 1 1.55 . . 1 . . . . . . . . 392 1
83 . 1 1 102 102 ALA HB2 H 1 1.55 . . 1 . . . . . . . . 392 1
84 . 1 1 102 102 ALA HB3 H 1 1.55 . . 1 . . . . . . . . 392 1
85 . 1 1 103 103 ALA H H 1 8.28 . . 1 . . . . . . . . 392 1
86 . 1 1 103 103 ALA HA H 1 4.08 . . 1 . . . . . . . . 392 1
87 . 1 1 103 103 ALA HB1 H 1 1.47 . . 1 . . . . . . . . 392 1
88 . 1 1 103 103 ALA HB2 H 1 1.47 . . 1 . . . . . . . . 392 1
89 . 1 1 103 103 ALA HB3 H 1 1.47 . . 1 . . . . . . . . 392 1
90 . 1 1 133 133 ASP H H 1 8.43 . . 1 . . . . . . . . 392 1
91 . 1 1 133 133 ASP HA H 1 4.49 . . 1 . . . . . . . . 392 1
92 . 1 1 134 134 GLY H H 1 10.4 . . 1 . . . . . . . . 392 1
93 . 1 1 134 134 GLY HA2 H 1 3.5 . . 2 . . . . . . . . 392 1
94 . 1 1 134 134 GLY HA3 H 1 4.1 . . 2 . . . . . . . . 392 1
95 . 1 1 135 135 GLN H H 1 8 . . 1 . . . . . . . . 392 1
96 . 1 1 135 135 GLN HA H 1 4.98 . . 1 . . . . . . . . 392 1
97 . 1 1 135 135 GLN HB2 H 1 1.77 . . 1 . . . . . . . . 392 1
98 . 1 1 135 135 GLN HB3 H 1 1.77 . . 1 . . . . . . . . 392 1
99 . 1 1 136 136 VAL H H 1 9.14 . . 1 . . . . . . . . 392 1
100 . 1 1 136 136 VAL HA H 1 5.22 . . 1 . . . . . . . . 392 1
101 . 1 1 136 136 VAL HB H 1 2.38 . . 1 . . . . . . . . 392 1
102 . 1 1 136 136 VAL HG11 H 1 1.07 . . 2 . . . . . . . . 392 1
103 . 1 1 136 136 VAL HG12 H 1 1.07 . . 2 . . . . . . . . 392 1
104 . 1 1 136 136 VAL HG13 H 1 1.07 . . 2 . . . . . . . . 392 1
105 . 1 1 136 136 VAL HG21 H 1 1.13 . . 2 . . . . . . . . 392 1
106 . 1 1 136 136 VAL HG22 H 1 1.13 . . 2 . . . . . . . . 392 1
107 . 1 1 136 136 VAL HG23 H 1 1.13 . . 2 . . . . . . . . 392 1
108 . 1 1 137 137 ASN H H 1 9.65 . . 1 . . . . . . . . 392 1
109 . 1 1 137 137 ASN HA H 1 5.35 . . 1 . . . . . . . . 392 1
110 . 1 1 137 137 ASN HB2 H 1 3.22 . . 1 . . . . . . . . 392 1
111 . 1 1 137 137 ASN HB3 H 1 3.22 . . 1 . . . . . . . . 392 1
112 . 1 1 138 138 TYR H H 1 8.28 . . 1 . . . . . . . . 392 1
113 . 1 1 138 138 TYR HA H 1 3.28 . . 1 . . . . . . . . 392 1
114 . 1 1 138 138 TYR HB2 H 1 3.38 . . 2 . . . . . . . . 392 1
115 . 1 1 138 138 TYR HB3 H 1 2.95 . . 2 . . . . . . . . 392 1
116 . 1 1 138 138 TYR HD1 H 1 6.27 . . 1 . . . . . . . . 392 1
117 . 1 1 138 138 TYR HD2 H 1 6.27 . . 1 . . . . . . . . 392 1
118 . 1 1 138 138 TYR HE1 H 1 6.5 . . 1 . . . . . . . . 392 1
119 . 1 1 138 138 TYR HE2 H 1 6.5 . . 1 . . . . . . . . 392 1
120 . 1 1 139 139 GLU H H 1 8.06 . . 1 . . . . . . . . 392 1
121 . 1 1 139 139 GLU HA H 1 3.63 . . 1 . . . . . . . . 392 1
122 . 1 1 139 139 GLU HB2 H 1 2.09 . . 1 . . . . . . . . 392 1
123 . 1 1 139 139 GLU HB3 H 1 2.09 . . 1 . . . . . . . . 392 1
stop_
save_