###################################
# 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 2852
_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 . 2852 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 VAL HA H 1 4.48 . . 1 . . . . . . . . 2852 1
2 . 1 1 3 3 VAL HB H 1 1.13 . . 1 . . . . . . . . 2852 1
3 . 1 1 3 3 VAL HG11 H 1 .56 . . 2 . . . . . . . . 2852 1
4 . 1 1 3 3 VAL HG12 H 1 .56 . . 2 . . . . . . . . 2852 1
5 . 1 1 3 3 VAL HG13 H 1 .56 . . 2 . . . . . . . . 2852 1
6 . 1 1 3 3 VAL HG21 H 1 .71 . . 2 . . . . . . . . 2852 1
7 . 1 1 3 3 VAL HG22 H 1 .71 . . 2 . . . . . . . . 2852 1
8 . 1 1 3 3 VAL HG23 H 1 .71 . . 2 . . . . . . . . 2852 1
9 . 1 1 4 4 TYR HA H 1 4.23 . . 1 . . . . . . . . 2852 1
10 . 1 1 4 4 TYR HB2 H 1 2.59 . . 2 . . . . . . . . 2852 1
11 . 1 1 4 4 TYR HB3 H 1 3.37 . . 2 . . . . . . . . 2852 1
12 . 1 1 4 4 TYR HD1 H 1 7.01 . . 1 . . . . . . . . 2852 1
13 . 1 1 4 4 TYR HD2 H 1 7.01 . . 1 . . . . . . . . 2852 1
14 . 1 1 4 4 TYR HE1 H 1 6.72 . . 1 . . . . . . . . 2852 1
15 . 1 1 4 4 TYR HE2 H 1 6.72 . . 1 . . . . . . . . 2852 1
16 . 1 1 24 24 VAL H H 1 7.11 . . 1 . . . . . . . . 2852 1
17 . 1 1 24 24 VAL HA H 1 3.69 . . 1 . . . . . . . . 2852 1
18 . 1 1 24 24 VAL HB H 1 1.58 . . 1 . . . . . . . . 2852 1
19 . 1 1 24 24 VAL HG11 H 1 .28 . . 2 . . . . . . . . 2852 1
20 . 1 1 24 24 VAL HG12 H 1 .28 . . 2 . . . . . . . . 2852 1
21 . 1 1 24 24 VAL HG13 H 1 .28 . . 2 . . . . . . . . 2852 1
22 . 1 1 24 24 VAL HG21 H 1 .7 . . 2 . . . . . . . . 2852 1
23 . 1 1 24 24 VAL HG22 H 1 .7 . . 2 . . . . . . . . 2852 1
24 . 1 1 24 24 VAL HG23 H 1 .7 . . 2 . . . . . . . . 2852 1
25 . 1 1 25 25 VAL HA H 1 4.55 . . 1 . . . . . . . . 2852 1
26 . 1 1 25 25 VAL HB H 1 1.73 . . 1 . . . . . . . . 2852 1
27 . 1 1 25 25 VAL HG11 H 1 .69 . . 2 . . . . . . . . 2852 1
28 . 1 1 25 25 VAL HG12 H 1 .69 . . 2 . . . . . . . . 2852 1
29 . 1 1 25 25 VAL HG13 H 1 .69 . . 2 . . . . . . . . 2852 1
30 . 1 1 25 25 VAL HG21 H 1 .81 . . 2 . . . . . . . . 2852 1
31 . 1 1 25 25 VAL HG22 H 1 .81 . . 2 . . . . . . . . 2852 1
32 . 1 1 25 25 VAL HG23 H 1 .81 . . 2 . . . . . . . . 2852 1
33 . 1 1 26 26 TYR HD1 H 1 6.33 . . 1 . . . . . . . . 2852 1
34 . 1 1 26 26 TYR HD2 H 1 6.33 . . 1 . . . . . . . . 2852 1
35 . 1 1 26 26 TYR HE1 H 1 5.99 . . 1 . . . . . . . . 2852 1
36 . 1 1 26 26 TYR HE2 H 1 5.99 . . 1 . . . . . . . . 2852 1
37 . 1 1 32 32 TRP HB2 H 1 3.04 . . 2 . . . . . . . . 2852 1
38 . 1 1 32 32 TRP HB3 H 1 3.19 . . 2 . . . . . . . . 2852 1
39 . 1 1 32 32 TRP HD1 H 1 6.79 . . 1 . . . . . . . . 2852 1
40 . 1 1 32 32 TRP HE1 H 1 9.8 . . 1 . . . . . . . . 2852 1
41 . 1 1 32 32 TRP HE3 H 1 6.34 . . 1 . . . . . . . . 2852 1
42 . 1 1 32 32 TRP HZ2 H 1 7.09 . . 1 . . . . . . . . 2852 1
43 . 1 1 32 32 TRP HZ3 H 1 6.22 . . 1 . . . . . . . . 2852 1
44 . 1 1 32 32 TRP HH2 H 1 6.48 . . 1 . . . . . . . . 2852 1
45 . 1 1 50 50 VAL HA H 1 4.57 . . 1 . . . . . . . . 2852 1
46 . 1 1 50 50 VAL HB H 1 2.08 . . 1 . . . . . . . . 2852 1
47 . 1 1 50 50 VAL HG11 H 1 1.06 . . 2 . . . . . . . . 2852 1
48 . 1 1 50 50 VAL HG12 H 1 1.06 . . 2 . . . . . . . . 2852 1
49 . 1 1 50 50 VAL HG13 H 1 1.06 . . 2 . . . . . . . . 2852 1
50 . 1 1 50 50 VAL HG21 H 1 1.25 . . 2 . . . . . . . . 2852 1
51 . 1 1 50 50 VAL HG22 H 1 1.25 . . 2 . . . . . . . . 2852 1
52 . 1 1 50 50 VAL HG23 H 1 1.25 . . 2 . . . . . . . . 2852 1
53 . 1 1 74 74 PHE HD1 H 1 6.54 . . 1 . . . . . . . . 2852 1
54 . 1 1 74 74 PHE HD2 H 1 6.54 . . 1 . . . . . . . . 2852 1
55 . 1 1 74 74 PHE HE1 H 1 7.37 . . 1 . . . . . . . . 2852 1
56 . 1 1 74 74 PHE HE2 H 1 7.37 . . 1 . . . . . . . . 2852 1
57 . 1 1 74 74 PHE HZ H 1 6.19 . . 1 . . . . . . . . 2852 1
58 . 1 1 75 75 THR H H 1 8.11 . . 1 . . . . . . . . 2852 1
59 . 1 1 75 75 THR HA H 1 4.53 . . 1 . . . . . . . . 2852 1
60 . 1 1 75 75 THR HB H 1 3.7 . . 1 . . . . . . . . 2852 1
61 . 1 1 75 75 THR HG21 H 1 .77 . . 1 . . . . . . . . 2852 1
62 . 1 1 75 75 THR HG22 H 1 .77 . . 1 . . . . . . . . 2852 1
63 . 1 1 75 75 THR HG23 H 1 .77 . . 1 . . . . . . . . 2852 1
64 . 1 1 76 76 TYR HA H 1 4.19 . . 1 . . . . . . . . 2852 1
65 . 1 1 76 76 TYR HB2 H 1 2.15 . . 2 . . . . . . . . 2852 1
66 . 1 1 76 76 TYR HB3 H 1 2.56 . . 2 . . . . . . . . 2852 1
67 . 1 1 76 76 TYR HD1 H 1 6.95 . . 1 . . . . . . . . 2852 1
68 . 1 1 76 76 TYR HD2 H 1 6.95 . . 1 . . . . . . . . 2852 1
69 . 1 1 76 76 TYR HE1 H 1 7.33 . . 1 . . . . . . . . 2852 1
70 . 1 1 76 76 TYR HE2 H 1 7.33 . . 1 . . . . . . . . 2852 1
71 . 1 1 80 80 THR H H 1 8.79 . . 1 . . . . . . . . 2852 1
72 . 1 1 80 80 THR HA H 1 5.62 . . 1 . . . . . . . . 2852 1
73 . 1 1 80 80 THR HB H 1 4.12 . . 1 . . . . . . . . 2852 1
74 . 1 1 80 80 THR HG21 H 1 1.19 . . 1 . . . . . . . . 2852 1
75 . 1 1 80 80 THR HG22 H 1 1.19 . . 1 . . . . . . . . 2852 1
76 . 1 1 80 80 THR HG23 H 1 1.19 . . 1 . . . . . . . . 2852 1
77 . 1 1 81 81 PHE HA H 1 4.31 . . 1 . . . . . . . . 2852 1
78 . 1 1 81 81 PHE HB2 H 1 2.65 . . 2 . . . . . . . . 2852 1
79 . 1 1 81 81 PHE HB3 H 1 3.53 . . 2 . . . . . . . . 2852 1
80 . 1 1 81 81 PHE HD1 H 1 7.25 . . 1 . . . . . . . . 2852 1
81 . 1 1 81 81 PHE HD2 H 1 7.25 . . 1 . . . . . . . . 2852 1
82 . 1 1 81 81 PHE HE1 H 1 7.54 . . 1 . . . . . . . . 2852 1
83 . 1 1 81 81 PHE HE2 H 1 7.54 . . 1 . . . . . . . . 2852 1
84 . 1 1 81 81 PHE HZ H 1 6.9 . . 1 . . . . . . . . 2852 1
85 . 1 1 82 82 TYR HB2 H 1 2.94 . . 2 . . . . . . . . 2852 1
86 . 1 1 82 82 TYR HB3 H 1 3.1 . . 2 . . . . . . . . 2852 1
87 . 1 1 82 82 TYR HD1 H 1 6.89 . . 1 . . . . . . . . 2852 1
88 . 1 1 82 82 TYR HD2 H 1 6.89 . . 1 . . . . . . . . 2852 1
89 . 1 1 82 82 TYR HE1 H 1 6.67 . . 1 . . . . . . . . 2852 1
90 . 1 1 82 82 TYR HE2 H 1 6.67 . . 1 . . . . . . . . 2852 1
91 . 1 1 85 85 THR H H 1 8.55 . . 1 . . . . . . . . 2852 1
92 . 1 1 85 85 THR HA H 1 4.81 . . 1 . . . . . . . . 2852 1
93 . 1 1 85 85 THR HB H 1 3.54 . . 1 . . . . . . . . 2852 1
94 . 1 1 85 85 THR HG21 H 1 -.2 . . 1 . . . . . . . . 2852 1
95 . 1 1 85 85 THR HG22 H 1 -.2 . . 1 . . . . . . . . 2852 1
96 . 1 1 85 85 THR HG23 H 1 -.2 . . 1 . . . . . . . . 2852 1
97 . 1 1 95 95 TRP H H 1 9.63 . . 1 . . . . . . . . 2852 1
98 . 1 1 95 95 TRP HA H 1 5.86 . . 1 . . . . . . . . 2852 1
99 . 1 1 95 95 TRP HB2 H 1 3.38 . . 2 . . . . . . . . 2852 1
100 . 1 1 95 95 TRP HB3 H 1 2.93 . . 2 . . . . . . . . 2852 1
101 . 1 1 95 95 TRP HD1 H 1 7.33 . . 1 . . . . . . . . 2852 1
102 . 1 1 95 95 TRP HE1 H 1 9.95 . . 1 . . . . . . . . 2852 1
103 . 1 1 95 95 TRP HE3 H 1 6.66 . . 1 . . . . . . . . 2852 1
104 . 1 1 95 95 TRP HZ2 H 1 6.38 . . 1 . . . . . . . . 2852 1
105 . 1 1 95 95 TRP HZ3 H 1 5.28 . . 1 . . . . . . . . 2852 1
106 . 1 1 95 95 TRP HH2 H 1 5.63 . . 1 . . . . . . . . 2852 1
107 . 1 1 102 102 TYR HD1 H 1 7.4 . . 1 . . . . . . . . 2852 1
108 . 1 1 102 102 TYR HD2 H 1 7.4 . . 1 . . . . . . . . 2852 1
109 . 1 1 102 102 TYR HE1 H 1 6.4 . . 1 . . . . . . . . 2852 1
110 . 1 1 102 102 TYR HE2 H 1 6.4 . . 1 . . . . . . . . 2852 1
111 . 1 1 108 108 TYR H H 1 9.22 . . 1 . . . . . . . . 2852 1
112 . 1 1 108 108 TYR HA H 1 5.79 . . 1 . . . . . . . . 2852 1
113 . 1 1 108 108 TYR HB2 H 1 2.87 . . 2 . . . . . . . . 2852 1
114 . 1 1 108 108 TYR HB3 H 1 3.12 . . 2 . . . . . . . . 2852 1
115 . 1 1 108 108 TYR HD1 H 1 6.58 . . 1 . . . . . . . . 2852 1
116 . 1 1 108 108 TYR HD2 H 1 6.58 . . 1 . . . . . . . . 2852 1
117 . 1 1 108 108 TYR HE1 H 1 6.35 . . 1 . . . . . . . . 2852 1
118 . 1 1 108 108 TYR HE2 H 1 6.35 . . 1 . . . . . . . . 2852 1
119 . 1 1 110 110 PHE H H 1 7.96 . . 1 . . . . . . . . 2852 1
120 . 1 1 110 110 PHE HA H 1 5.7 . . 1 . . . . . . . . 2852 1
121 . 1 1 110 110 PHE HB2 H 1 2.66 . . 2 . . . . . . . . 2852 1
122 . 1 1 110 110 PHE HB3 H 1 2.81 . . 2 . . . . . . . . 2852 1
123 . 1 1 110 110 PHE HD1 H 1 7.2 . . 1 . . . . . . . . 2852 1
124 . 1 1 110 110 PHE HD2 H 1 7.2 . . 1 . . . . . . . . 2852 1
125 . 1 1 110 110 PHE HE1 H 1 7.15 . . 1 . . . . . . . . 2852 1
126 . 1 1 110 110 PHE HE2 H 1 7.15 . . 1 . . . . . . . . 2852 1
127 . 1 1 110 110 PHE HZ H 1 7.3 . . 1 . . . . . . . . 2852 1
stop_
save_