###################################
# 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 11058
_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_213K
_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 13C-13C DARR' 1 $sample_1 isotropic 11058 1
2 '2D 15N-13C' 1 $sample_1 isotropic 11058 1
3 '2D 15N-13C DARR' 1 $sample_1 isotropic 11058 1
4 '2D (CACB)-CA DARR' 1 $sample_1 isotropic 11058 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 HIS C C 13 174 2 . 1 . . . . 1 HIS C . 11058 1
2 . 1 1 1 1 HIS CA C 13 55 1 . 1 . . . . 1 HIS CA . 11058 1
3 . 1 1 1 1 HIS CB C 13 32 1.3 . 1 . . . . 1 HIS CB . 11058 1
4 . 1 1 1 1 HIS CG C 13 131 1 . 1 . . . . 1 HIS CG . 11058 1
5 . 1 1 1 1 HIS N N 15 32 1 . 1 . . . . 1 HIS N . 11058 1
6 . 1 1 2 2 SER C C 13 173 1.5 . 5 . . . . 2 SER C . 11058 1
7 . 1 1 2 2 SER CA C 13 56 2 . 5 . . . . 2 SER CA . 11058 1
8 . 1 1 2 2 SER CB C 13 66 1.5 . 5 . . . . 2 SER CB . 11058 1
9 . 1 1 2 2 SER N N 15 112 2 . 5 . . . . 2 SER N . 11058 1
10 . 1 1 3 3 ASP C C 13 174 2 . 1 . . . . 3 ASP C . 11058 1
11 . 1 1 3 3 ASP CA C 13 53 2.5 . 1 . . . . 3 ASP CA . 11058 1
12 . 1 1 3 3 ASP CB C 13 45 2 . 1 . . . . 3 ASP CB . 11058 1
13 . 1 1 3 3 ASP CG C 13 178 2 . 5 . . . . 3 ASP CG . 11058 1
14 . 1 1 4 4 GLY C C 13 171 2 . 1 . . . . 4 GLY C . 11058 1
15 . 1 1 4 4 GLY CA C 13 45 1 . 1 . . . . 4 GLY CA . 11058 1
16 . 1 1 4 4 GLY N N 15 108 1 . 1 . . . . 4 GLY N . 11058 1
17 . 1 1 5 5 ILE C C 13 174 2 . 1 . . . . 5 ILE C . 11058 1
18 . 1 1 5 5 ILE CA C 13 59 1.5 . 1 . . . . 5 ILE CA . 11058 1
19 . 1 1 5 5 ILE CB C 13 42 1 . 1 . . . . 5 ILE CB . 11058 1
20 . 1 1 5 5 ILE CD1 C 13 14 1 . 1 . . . . 5 ILE CD1 . 11058 1
21 . 1 1 5 5 ILE CG1 C 13 29 1 . 1 . . . . 5 ILE CG1 . 11058 1
22 . 1 1 5 5 ILE CG2 C 13 18 1 . 1 . . . . 5 ILE CG2 . 11058 1
23 . 1 1 5 5 ILE N N 15 120 1 . 1 . . . . 5 ILE N . 11058 1
24 . 1 1 6 6 PHE C C 13 174 2 . 1 . . . . 6 PHE C . 11058 1
25 . 1 1 6 6 PHE CA C 13 56 2 . 1 . . . . 6 PHE CA . 11058 1
26 . 1 1 6 6 PHE CB C 13 44 2 . 1 . . . . 6 PHE CB . 11058 1
27 . 1 1 6 6 PHE CD1 C 13 133 2 . 3 . . . . 6 PHE CD1 . 11058 1
28 . 1 1 6 6 PHE CD2 C 13 133 2 . 3 . . . . 6 PHE CD2 . 11058 1
29 . 1 1 6 6 PHE CG C 13 133 1 . 1 . . . . 6 PHE CG . 11058 1
30 . 1 1 6 6 PHE CZ C 13 128 1 . 1 . . . . 6 PHE CZ . 11058 1
31 . 1 1 6 6 PHE N N 15 126 1 . 1 . . . . 6 PHE N . 11058 1
32 . 1 1 7 7 THR C C 13 174 2 . 1 . . . . 7 THR C . 11058 1
33 . 1 1 7 7 THR CA C 13 59.6 1.5 . 1 . . . . 7 THR CA . 11058 1
34 . 1 1 7 7 THR CB C 13 71 1.5 . 1 . . . . 7 THR CB . 11058 1
35 . 1 1 7 7 THR CG2 C 13 22 1 . 1 . . . . 7 THR CG2 . 11058 1
36 . 1 1 8 8 ASP C C 13 174 2 . 1 . . . . 8 ASP C . 11058 1
37 . 1 1 8 8 ASP CA C 13 53 2 . 1 . . . . 8 ASP CA . 11058 1
38 . 1 1 8 8 ASP CB C 13 45 2 . 1 . . . . 8 ASP CB . 11058 1
39 . 1 1 8 8 ASP CG C 13 178 2 . 5 . . . . 8 ASP CG . 11058 1
40 . 1 1 8 8 ASP N N 15 122 1 . 1 . . . . 8 ASP N . 11058 1
41 . 1 1 9 9 SER C C 13 173 1.5 . 5 . . . . 9 SER C . 11058 1
42 . 1 1 9 9 SER CA C 13 56 2 . 5 . . . . 9 SER CA . 11058 1
43 . 1 1 9 9 SER CB C 13 66 1.5 . 5 . . . . 9 SER CB . 11058 1
44 . 1 1 9 9 SER N N 15 112 2 . 5 . . . . 9 SER N . 11058 1
45 . 1 1 10 10 TYR C C 13 174 2 . 1 . . . . 10 TYR C . 11058 1
46 . 1 1 10 10 TYR CA C 13 55 2.5 . 1 . . . . 10 TYR CA . 11058 1
47 . 1 1 10 10 TYR CB C 13 44 2 . 5 . . . . 10 TYR CB . 11058 1
48 . 1 1 10 10 TYR CD1 C 13 133 2 . 3 . . . . 10 TYR CD1 . 11058 1
49 . 1 1 10 10 TYR CD2 C 13 133 2 . 3 . . . . 10 TYR CD2 . 11058 1
50 . 1 1 10 10 TYR CE1 C 13 118 2 . 5 . . . . 10 TYR CE1 . 11058 1
51 . 1 1 10 10 TYR CE2 C 13 118 2 . 5 . . . . 10 TYR CE2 . 11058 1
52 . 1 1 10 10 TYR CG C 13 129 2 . 5 . . . . 10 TYR CG . 11058 1
53 . 1 1 10 10 TYR CZ C 13 158 2 . 5 . . . . 10 TYR CZ . 11058 1
54 . 1 1 11 11 SER C C 13 173 1.5 . 5 . . . . 11 SER C . 11058 1
55 . 1 1 11 11 SER CA C 13 56 2 . 5 . . . . 11 SER CA . 11058 1
56 . 1 1 11 11 SER CB C 13 66 1.5 . 5 . . . . 11 SER CB . 11058 1
57 . 1 1 11 11 SER N N 15 112 2 . 5 . . . . 11 SER N . 11058 1
58 . 1 1 12 12 ARG C C 13 174 2 . 1 . . . . 12 ARG C . 11058 1
59 . 1 1 12 12 ARG CA C 13 54 1.5 . 1 . . . . 12 ARG CA . 11058 1
60 . 1 1 12 12 ARG CB C 13 34 1.5 . 5 . . . . 12 ARG CB . 11058 1
61 . 1 1 12 12 ARG CD C 13 44 2 . 5 . . . . 12 ARG CD . 11058 1
62 . 1 1 12 12 ARG CG C 13 28 2 . 5 . . . . 12 ARG CG . 11058 1
63 . 1 1 12 12 ARG CZ C 13 160 2 . 5 . . . . 12 ARG CZ . 11058 1
64 . 1 1 12 12 ARG NE N 15 82 2 . 5 . . . . 12 ARG NE . 11058 1
65 . 1 1 13 13 TYR C C 13 174 2 . 1 . . . . 13 TYR C . 11058 1
66 . 1 1 13 13 TYR CA C 13 55 2.5 . 1 . . . . 13 TYR CA . 11058 1
67 . 1 1 13 13 TYR CB C 13 44 2 . 5 . . . . 13 TYR CB . 11058 1
68 . 1 1 13 13 TYR CD1 C 13 133 2 . 3 . . . . 13 TYR CD1 . 11058 1
69 . 1 1 13 13 TYR CD2 C 13 133 2 . 3 . . . . 13 TYR CD2 . 11058 1
70 . 1 1 13 13 TYR CE1 C 13 118 2 . 5 . . . . 13 TYR CE1 . 11058 1
71 . 1 1 13 13 TYR CE2 C 13 118 2 . 5 . . . . 13 TYR CE2 . 11058 1
72 . 1 1 13 13 TYR CG C 13 129 2 . 5 . . . . 13 TYR CG . 11058 1
73 . 1 1 13 13 TYR CZ C 13 158 2 . 5 . . . . 13 TYR CZ . 11058 1
74 . 1 1 14 14 ARG C C 13 174 2 . 1 . . . . 14 ARG C . 11058 1
75 . 1 1 14 14 ARG CA C 13 54 1.5 . 1 . . . . 14 ARG CA . 11058 1
76 . 1 1 14 14 ARG CB C 13 35 1.5 . 5 . . . . 14 ARG CB . 11058 1
77 . 1 1 14 14 ARG CD C 13 44 2 . 5 . . . . 14 ARG CD . 11058 1
78 . 1 1 14 14 ARG CG C 13 28 2 . 5 . . . . 14 ARG CG . 11058 1
79 . 1 1 14 14 ARG CZ C 13 160 2 . 5 . . . . 14 ARG CZ . 11058 1
80 . 1 1 14 14 ARG NE N 15 82 1 . 5 . . . . 14 ARG NE . 11058 1
81 . 1 1 15 15 LYS C C 13 174 2 . 1 . . . . 15 LYS C . 11058 1
82 . 1 1 15 15 LYS CA C 13 54 1.5 . 1 . . . . 15 LYS CA . 11058 1
83 . 1 1 15 15 LYS CB C 13 36 1.5 . 1 . . . . 15 LYS CB . 11058 1
84 . 1 1 15 15 LYS CD C 13 29 2 . 5 . . . . 15 LYS CD . 11058 1
85 . 1 1 15 15 LYS CE C 13 42 2 . 5 . . . . 15 LYS CE . 11058 1
86 . 1 1 15 15 LYS CG C 13 26 2 . 5 . . . . 15 LYS CG . 11058 1
87 . 1 1 15 15 LYS NZ N 15 30 2 . 5 . . . . 15 LYS NZ . 11058 1
88 . 1 1 16 16 GLN C C 13 174 2 . 1 . . . . 16 GLN C . 11058 1
89 . 1 1 16 16 GLN CA C 13 54 1.5 . 1 . . . . 16 GLN CA . 11058 1
90 . 1 1 16 16 GLN CB C 13 30 2 . 1 . . . . 16 GLN CB . 11058 1
91 . 1 1 16 16 GLN CD C 13 179 1 . 1 . . . . 16 GLN CD . 11058 1
92 . 1 1 16 16 GLN CG C 13 35 1 . 1 . . . . 16 GLN CG . 11058 1
93 . 1 1 17 17 MET C C 13 174 2 . 1 . . . . 17 MET C . 11058 1
94 . 1 1 17 17 MET CA C 13 54 1 . 1 . . . . 17 MET CA . 11058 1
95 . 1 1 17 17 MET CB C 13 35 4 . 1 . . . . 17 MET CB . 11058 1
96 . 1 1 18 18 ALA C C 13 175 1 . 1 . . . . 18 ALA C . 11058 1
97 . 1 1 18 18 ALA CA C 13 51 1.3 . 1 . . . . 18 ALA CA . 11058 1
98 . 1 1 18 18 ALA CB C 13 23 1.5 . 1 . . . . 18 ALA CB . 11058 1
99 . 1 1 19 19 VAL C C 13 174 2 . 1 . . . . 19 VAL C . 11058 1
100 . 1 1 19 19 VAL CA C 13 60.4 1.5 . 1 . . . . 19 VAL CA . 11058 1
101 . 1 1 19 19 VAL CB C 13 35 2 . 1 . . . . 19 VAL CB . 11058 1
102 . 1 1 19 19 VAL CG1 C 13 22 1 . 2 . . . . 19 VAL CG1 . 11058 1
103 . 1 1 19 19 VAL CG2 C 13 22 1 . 2 . . . . 19 VAL CG2 . 11058 1
104 . 1 1 19 19 VAL N N 15 122 1 . 1 . . . . 19 VAL N . 11058 1
105 . 1 1 20 20 LYS C C 13 174 2 . 1 . . . . 20 LYS C . 11058 1
106 . 1 1 20 20 LYS CA C 13 54 1.5 . 1 . . . . 20 LYS CA . 11058 1
107 . 1 1 20 20 LYS CB C 13 36 1.5 . 1 . . . . 20 LYS CB . 11058 1
108 . 1 1 20 20 LYS CD C 13 28 2 . 5 . . . . 20 LYS CD . 11058 1
109 . 1 1 20 20 LYS CE C 13 42 2 . 5 . . . . 20 LYS CE . 11058 1
110 . 1 1 20 20 LYS CG C 13 26 2 . 5 . . . . 20 LYS CG . 11058 1
111 . 1 1 20 20 LYS N N 15 126 1 . 1 . . . . 20 LYS N . 11058 1
112 . 1 1 20 20 LYS NZ N 15 30 2 . 5 . . . . 20 LYS NZ . 11058 1
113 . 1 1 21 21 LYS_NH2 C C 13 180 2 . 1 . . . . 21 LYS C . 11058 1
114 . 1 1 21 21 LYS_NH2 CA C 13 53 1.5 . 1 . . . . 21 LYS CA . 11058 1
115 . 1 1 21 21 LYS_NH2 CB C 13 36 1.5 . 1 . . . . 21 LYS CB . 11058 1
116 . 1 1 21 21 LYS_NH2 CD C 13 28 2 . 5 . . . . 21 LYS CD . 11058 1
117 . 1 1 21 21 LYS_NH2 CE C 13 42 2 . 5 . . . . 21 LYS CE . 11058 1
118 . 1 1 21 21 LYS_NH2 CG C 13 26 2 . 5 . . . . 21 LYS CG . 11058 1
119 . 1 1 21 21 LYS_NH2 NZ N 15 30 2 . 5 . . . . 21 LYS NZ . 11058 1
stop_
loop_
_Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID
_Ambiguous_atom_chem_shift.Atom_chem_shift_ID
_Ambiguous_atom_chem_shift.Entry_ID
_Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID
1 6 11058 1
1 41 11058 1
1 54 11058 1
2 7 11058 1
2 42 11058 1
2 55 11058 1
3 8 11058 1
3 43 11058 1
3 56 11058 1
4 9 11058 1
4 44 11058 1
4 57 11058 1
5 13 11058 1
5 39 11058 1
6 47 11058 1
6 67 11058 1
7 52 11058 1
7 72 11058 1
8 50 11058 1
8 51 11058 1
8 70 11058 1
8 71 11058 1
9 53 11058 1
9 73 11058 1
10 60 11058 1
10 76 11058 1
11 62 11058 1
11 78 11058 1
12 61 11058 1
12 77 11058 1
13 63 11058 1
13 79 11058 1
14 64 11058 1
14 80 11058 1
15 86 11058 1
15 110 11058 1
15 118 11058 1
16 84 11058 1
16 108 11058 1
16 116 11058 1
17 85 11058 1
17 109 11058 1
17 117 11058 1
18 87 11058 1
18 112 11058 1
18 119 11058 1
stop_
save_