###################################
# 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
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list
_Assigned_chem_shift_list.Entry_ID 26679
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $aqueous_trifluoroethanol
_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 '3D HNCO' 1 $sample_1 isotropic 26679 1
2 '2D 1H-15N HSQC/HMQC' 1 $sample_1 isotropic 26679 1
3 '3D HNCA' 1 $sample_1 isotropic 26679 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 PCA H H 1 7.780 0.002 . 1 . 36 . . 3 PCA H . 26679 1
2 . 1 1 1 1 PCA C C 13 176.437 0.02 . 1 . 35 . . 3 PCA C . 26679 1
3 . 1 1 1 1 PCA CA C 13 59.592 0.001 . 1 . 124 . . 3 PCA CA . 26679 1
4 . 1 1 1 1 PCA N N 15 123.506 0.017 . 1 . 34 . . 3 PCA N . 26679 1
5 . 1 1 2 2 PHE H H 1 7.926 0.002 . 1 . 113 . . 4 PHE H . 26679 1
6 . 1 1 2 2 PHE C C 13 174.850 0.02 . 1 . 112 . . 4 PHE C . 26679 1
7 . 1 1 2 2 PHE CA C 13 57.381 0.033 . 1 . 135 . . 4 PHE CA . 26679 1
8 . 1 1 2 2 PHE N N 15 118.197 0.025 . 1 . 111 . . 4 PHE N . 26679 1
9 . 1 1 3 3 ARG H H 1 8.293 0.001 . 1 . 51 . . 5 ARG H . 26679 1
10 . 1 1 3 3 ARG C C 13 175.285 0.02 . 1 . 50 . . 5 ARG C . 26679 1
11 . 1 1 3 3 ARG CA C 13 56.320 0.002 . 1 . 134 . . 5 ARG CA . 26679 1
12 . 1 1 3 3 ARG N N 15 121.061 0.014 . 1 . 49 . . 5 ARG N . 26679 1
13 . 1 1 4 4 HIS H H 1 8.592 0.003 . 1 . 39 . . 6 HIS H . 26679 1
14 . 1 1 4 4 HIS C C 13 173.162 0.02 . 1 . 38 . . 6 HIS C . 26679 1
15 . 1 1 4 4 HIS CA C 13 55.467 0.017 . 1 . 139 . . 6 HIS CA . 26679 1
16 . 1 1 4 4 HIS N N 15 118.964 0.021 . 1 . 37 . . 6 HIS N . 26679 1
17 . 1 1 5 5 ASP H H 1 8.476 0.002 . 1 . 83 . . 7 ASP H . 26679 1
18 . 1 1 5 5 ASP C C 13 175.135 0.02 . 1 . 82 . . 7 ASP C . 26679 1
19 . 1 1 5 5 ASP CA C 13 53.425 0.0 . 1 . 138 . . 7 ASP CA . 26679 1
20 . 1 1 5 5 ASP N N 15 120.149 0.023 . 1 . 81 . . 7 ASP N . 26679 1
21 . 1 1 6 6 SER H H 1 8.497 0.003 . 1 . 18 . . 8 SER H . 26679 1
22 . 1 1 6 6 SER C C 13 174.676 0.02 . 1 . 17 . . 8 SER C . 26679 1
23 . 1 1 6 6 SER CA C 13 59.913 0.003 . 1 . 155 . . 8 SER CA . 26679 1
24 . 1 1 6 6 SER N N 15 117.025 0.023 . 1 . 16 . . 8 SER N . 26679 1
25 . 1 1 7 7 GLY H H 1 8.617 0.002 . 1 . 61 . . 9 GLY H . 26679 1
26 . 1 1 7 7 GLY C C 13 174.964 0.02 . 1 . 62 . . 9 GLY C . 26679 1
27 . 1 1 7 7 GLY CA C 13 46.620 0.019 . 1 . 131 . . 9 GLY CA . 26679 1
28 . 1 1 7 7 GLY N N 15 109.690 0.023 . 1 . 60 . . 9 GLY N . 26679 1
29 . 1 1 8 8 TYR H H 1 8.109 0.003 . 1 . 86 . . 10 TYR H . 26679 1
30 . 1 1 8 8 TYR C C 13 177.198 0.02 . 1 . 85 . . 10 TYR C . 26679 1
31 . 1 1 8 8 TYR CA C 13 61.022 0.007 . 1 . 130 . . 10 TYR CA . 26679 1
32 . 1 1 8 8 TYR N N 15 121.679 0.025 . 1 . 84 . . 10 TYR N . 26679 1
33 . 1 1 9 9 GLU H H 1 8.387 0.015 . 1 . 100 . . 11 GLU H . 26679 1
34 . 1 1 9 9 GLU C C 13 177.481 0.02 . 1 . 101 . . 11 GLU C . 26679 1
35 . 1 1 9 9 GLU CA C 13 58.919 0.019 . 1 . 140 . . 11 GLU CA . 26679 1
36 . 1 1 9 9 GLU N N 15 119.963 0.074 . 1 . 99 . . 11 GLU N . 26679 1
37 . 1 1 10 10 VAL H H 1 8.203 0.005 . 1 . 26 . . 12 VAL H . 26679 1
38 . 1 1 10 10 VAL C C 13 176.890 0.02 . 1 . 27 . . 12 VAL C . 26679 1
39 . 1 1 10 10 VAL CA C 13 65.546 0.135 . 1 . 146 . . 12 VAL CA . 26679 1
40 . 1 1 10 10 VAL N N 15 119.464 0.014 . 1 . 25 . . 12 VAL N . 26679 1
41 . 1 1 11 11 HIS H H 1 8.114 0.003 . 1 . 74 . . 13 HIS H . 26679 1
42 . 1 1 11 11 HIS C C 13 175.166 0.02 . 1 . 73 . . 13 HIS C . 26679 1
43 . 1 1 11 11 HIS CA C 13 58.557 0.002 . 1 . 154 . . 13 HIS CA . 26679 1
44 . 1 1 11 11 HIS N N 15 117.077 0.027 . 1 . 72 . . 13 HIS N . 26679 1
45 . 1 1 12 12 HIS H H 1 8.521 0.004 . 1 . 3 . . 14 HIS H . 26679 1
46 . 1 1 12 12 HIS C C 13 174.619 0.02 . 1 . 2 . . 14 HIS C . 26679 1
47 . 1 1 12 12 HIS CA C 13 58.759 0.005 . 1 . 159 . . 14 HIS CA . 26679 1
48 . 1 1 12 12 HIS N N 15 117.009 0.147 . 1 . 1 . . 14 HIS N . 26679 1
49 . 1 1 13 13 GLN H H 1 8.351 0.002 . 1 . 9 . . 15 GLN H . 26679 1
50 . 1 1 13 13 GLN C C 13 176.708 0.02 . 1 . 8 . . 15 GLN C . 26679 1
51 . 1 1 13 13 GLN CA C 13 58.555 0.031 . 1 . 148 . . 15 GLN CA . 26679 1
52 . 1 1 13 13 GLN N N 15 118.695 0.04 . 1 . 7 . . 15 GLN N . 26679 1
53 . 1 1 14 14 LYS H H 1 8.093 0.002 . 1 . 42 . . 16 LYS H . 26679 1
54 . 1 1 14 14 LYS C C 13 177.215 0.02 . 1 . 41 . . 16 LYS C . 26679 1
55 . 1 1 14 14 LYS CA C 13 59.291 0.059 . 1 . 143 . . 16 LYS CA . 26679 1
56 . 1 1 14 14 LYS N N 15 118.643 0.039 . 1 . 40 . . 16 LYS N . 26679 1
57 . 1 1 15 15 LEU H H 1 7.709 0.002 . 1 . 56 . . 17 LEU H . 26679 1
58 . 1 1 15 15 LEU C C 13 177.693 0.02 . 1 . 55 . . 17 LEU C . 26679 1
59 . 1 1 15 15 LEU CA C 13 57.813 0.014 . 1 . 142 . . 17 LEU CA . 26679 1
60 . 1 1 15 15 LEU N N 15 119.645 0.026 . 1 . 54 . . 17 LEU N . 26679 1
61 . 1 1 16 16 VAL H H 1 7.834 0.003 . 1 . 33 . . 18 VAL H . 26679 1
62 . 1 1 16 16 VAL C C 13 176.891 0.02 . 1 . 32 . . 18 VAL C . 26679 1
63 . 1 1 16 16 VAL CA C 13 66.158 0.043 . 1 . 151 . . 18 VAL CA . 26679 1
64 . 1 1 16 16 VAL N N 15 119.061 0.02 . 1 . 31 . . 18 VAL N . 26679 1
65 . 1 1 17 17 PHE H H 1 8.103 0.003 . 1 . 107 . . 19 PHE H . 26679 1
66 . 1 1 17 17 PHE C C 13 176.927 0.02 . 1 . 106 . . 19 PHE C . 26679 1
67 . 1 1 17 17 PHE CA C 13 60.173 0.144 . 1 . 152 . . 19 PHE CA . 26679 1
68 . 1 1 17 17 PHE N N 15 119.121 0.151 . 1 . 105 . . 19 PHE N . 26679 1
69 . 1 1 18 18 PHE H H 1 8.401 0.012 . 1 . 109 . . 20 PHE H . 26679 1
70 . 1 1 18 18 PHE C C 13 176.368 0.02 . 1 . 110 . . 20 PHE C . 26679 1
71 . 1 1 18 18 PHE CA C 13 60.948 0.137 . 1 . 129 . . 20 PHE CA . 26679 1
72 . 1 1 18 18 PHE N N 15 120.026 0.032 . 1 . 108 . . 20 PHE N . 26679 1
73 . 1 1 19 19 ALA H H 1 8.677 0.002 . 1 . 58 . . 21 ALA H . 26679 1
74 . 1 1 19 19 ALA C C 13 179.584 0.02 . 1 . 59 . . 21 ALA C . 26679 1
75 . 1 1 19 19 ALA CA C 13 55.054 0.035 . 1 . 128 . . 21 ALA CA . 26679 1
76 . 1 1 19 19 ALA N N 15 121.898 0.027 . 1 . 57 . . 21 ALA N . 26679 1
77 . 1 1 20 20 GLU H H 1 8.415 0.002 . 1 . 20 . . 22 GLU H . 26679 1
78 . 1 1 20 20 GLU C C 13 176.985 0.02 . 1 . 21 . . 22 GLU C . 26679 1
79 . 1 1 20 20 GLU CA C 13 57.763 0.032 . 1 . 147 . . 22 GLU CA . 26679 1
80 . 1 1 20 20 GLU N N 15 115.831 0.022 . 1 . 19 . . 22 GLU N . 26679 1
81 . 1 1 21 21 ASP H H 1 8.272 0.003 . 1 . 77 . . 23 ASP H . 26679 1
82 . 1 1 21 21 ASP C C 13 176.062 0.02 . 1 . 76 . . 23 ASP C . 26679 1
83 . 1 1 21 21 ASP CA C 13 55.004 0.012 . 1 . 144 . . 23 ASP CA . 26679 1
84 . 1 1 21 21 ASP N N 15 118.973 0.02 . 1 . 75 . . 23 ASP N . 26679 1
85 . 1 1 22 22 VAL H H 1 8.185 0.002 . 1 . 95 . . 24 VAL H . 26679 1
86 . 1 1 22 22 VAL C C 13 177.093 0.02 . 1 . 94 . . 24 VAL C . 26679 1
87 . 1 1 22 22 VAL CA C 13 65.009 0.0 . 1 . 145 . . 24 VAL CA . 26679 1
88 . 1 1 22 22 VAL N N 15 119.501 0.058 . 1 . 93 . . 24 VAL N . 26679 1
89 . 1 1 23 23 GLY H H 1 8.215 0.002 . 1 . 104 . . 25 GLY H . 26679 1
90 . 1 1 23 23 GLY C C 13 174.411 0.02 . 1 . 103 . . 25 GLY C . 26679 1
91 . 1 1 23 23 GLY CA C 13 46.241 0.01 . 1 . 156 . . 25 GLY CA . 26679 1
92 . 1 1 23 23 GLY N N 15 107.331 0.032 . 1 . 102 . . 25 GLY N . 26679 1
93 . 1 1 24 24 SER H H 1 7.930 0.002 . 1 . 118 . . 26 SER H . 26679 1
94 . 1 1 24 24 SER C C 13 174.066 0.02 . 1 . 117 . . 26 SER C . 26679 1
95 . 1 1 24 24 SER CA C 13 59.369 0.011 . 1 . 141 . . 26 SER CA . 26679 1
96 . 1 1 24 24 SER N N 15 114.734 0.018 . 1 . 116 . . 26 SER N . 26679 1
97 . 1 1 25 25 ASN H H 1 8.096 0.003 . 1 . 53 . . 27 ASN H . 26679 1
98 . 1 1 25 25 ASN C C 13 174.540 0.02 . 1 . 119 . . 27 ASN C . 26679 1
99 . 1 1 25 25 ASN CA C 13 53.845 0.017 . 1 . 136 . . 27 ASN CA . 26679 1
100 . 1 1 25 25 ASN N N 15 120.129 0.024 . 1 . 52 . . 27 ASN N . 26679 1
101 . 1 1 26 26 LYS H H 1 8.271 0.003 . 1 . 12 . . 28 LYS H . 26679 1
102 . 1 1 26 26 LYS C C 13 176.647 0.02 . 1 . 11 . . 28 LYS C . 26679 1
103 . 1 1 26 26 LYS CA C 13 58.601 0.007 . 1 . 137 . . 28 LYS CA . 26679 1
104 . 1 1 26 26 LYS N N 15 120.940 0.043 . 1 . 10 . . 28 LYS N . 26679 1
105 . 1 1 27 27 GLY H H 1 8.378 0.001 . 1 . 5 . . 29 GLY H . 26679 1
106 . 1 1 27 27 GLY C C 13 174.611 0.02 . 1 . 6 . . 29 GLY C . 26679 1
107 . 1 1 27 27 GLY CA C 13 46.469 0.001 . 1 . 126 . . 29 GLY CA . 26679 1
108 . 1 1 27 27 GLY N N 15 105.693 0.024 . 1 . 4 . . 29 GLY N . 26679 1
109 . 1 1 28 28 ALA H H 1 7.824 0.002 . 1 . 65 . . 30 ALA H . 26679 1
110 . 1 1 28 28 ALA C C 13 178.219 0.02 . 1 . 64 . . 30 ALA C . 26679 1
111 . 1 1 28 28 ALA CA C 13 54.233 0.016 . 1 . 125 . . 30 ALA CA . 26679 1
112 . 1 1 28 28 ALA N N 15 123.225 0.022 . 1 . 63 . . 30 ALA N . 26679 1
113 . 1 1 29 29 ILE H H 1 7.715 0.002 . 1 . 15 . . 31 ILE H . 26679 1
114 . 1 1 29 29 ILE C C 13 176.612 0.02 . 1 . 14 . . 31 ILE C . 26679 1
115 . 1 1 29 29 ILE CA C 13 63.540 0.024 . 1 . 153 . . 31 ILE CA . 26679 1
116 . 1 1 29 29 ILE N N 15 117.303 0.02 . 1 . 13 . . 31 ILE N . 26679 1
117 . 1 1 30 30 ILE H H 1 7.975 0.002 . 1 . 71 . . 32 ILE H . 26679 1
118 . 1 1 30 30 ILE C C 13 177.160 0.02 . 1 . 70 . . 32 ILE C . 26679 1
119 . 1 1 30 30 ILE CA C 13 64.141 0.066 . 1 . 158 . . 32 ILE CA . 26679 1
120 . 1 1 30 30 ILE N N 15 120.457 0.019 . 1 . 69 . . 32 ILE N . 26679 1
121 . 1 1 31 31 GLY H H 1 8.036 0.002 . 1 . 23 . . 33 GLY H . 26679 1
122 . 1 1 31 31 GLY C C 13 175.247 0.02 . 1 . 24 . . 33 GLY C . 26679 1
123 . 1 1 31 31 GLY CA C 13 46.890 0.003 . 1 . 133 . . 33 GLY CA . 26679 1
124 . 1 1 31 31 GLY N N 15 106.183 0.03 . 1 . 22 . . 33 GLY N . 26679 1
125 . 1 1 32 32 LEU H H 1 7.913 0.002 . 1 . 80 . . 34 LEU H . 26679 1
126 . 1 1 32 32 LEU C C 13 178.186 0.02 . 1 . 79 . . 34 LEU C . 26679 1
127 . 1 1 32 32 LEU CA C 13 57.206 0.002 . 1 . 132 . . 34 LEU CA . 26679 1
128 . 1 1 32 32 LEU N N 15 121.432 0.025 . 1 . 78 . . 34 LEU N . 26679 1
129 . 1 1 33 33 MET H H 1 8.230 0.002 . 1 . 92 . . 35 MET H . 26679 1
130 . 1 1 33 33 MET C C 13 177.830 0.02 . 1 . 91 . . 35 MET C . 26679 1
131 . 1 1 33 33 MET CA C 13 57.936 0.003 . 1 . 121 . . 35 MET CA . 26679 1
132 . 1 1 33 33 MET N N 15 118.915 0.037 . 1 . 90 . . 35 MET N . 26679 1
133 . 1 1 34 34 VAL H H 1 8.508 0.002 . 1 . 89 . . 36 VAL H . 26679 1
134 . 1 1 34 34 VAL C C 13 176.845 0.02 . 1 . 88 . . 36 VAL C . 26679 1
135 . 1 1 34 34 VAL CA C 13 64.203 0.028 . 1 . 120 . . 36 VAL CA . 26679 1
136 . 1 1 34 34 VAL N N 15 117.816 0.019 . 1 . 87 . . 36 VAL N . 26679 1
137 . 1 1 35 35 GLY H H 1 8.092 0.002 . 1 . 67 . . 37 GLY H . 26679 1
138 . 1 1 35 35 GLY C C 13 174.036 0.02 . 1 . 68 . . 37 GLY C . 26679 1
139 . 1 1 35 35 GLY CA C 13 45.863 0.016 . 1 . 157 . . 37 GLY CA . 26679 1
140 . 1 1 35 35 GLY N N 15 107.679 0.023 . 1 . 66 . . 37 GLY N . 26679 1
141 . 1 1 36 36 GLY H H 1 7.999 0.002 . 1 . 44 . . 38 GLY H . 26679 1
142 . 1 1 36 36 GLY C C 13 173.212 0.02 . 1 . 45 . . 38 GLY C . 26679 1
143 . 1 1 36 36 GLY CA C 13 45.629 0.007 . 1 . 149 . . 38 GLY CA . 26679 1
144 . 1 1 36 36 GLY N N 15 107.247 0.03 . 1 . 43 . . 38 GLY N . 26679 1
145 . 1 1 37 37 VAL H H 1 7.828 0.002 . 1 . 48 . . 39 VAL H . 26679 1
146 . 1 1 37 37 VAL C C 13 174.965 0.02 . 1 . 47 . . 39 VAL C . 26679 1
147 . 1 1 37 37 VAL CA C 13 62.867 0.006 . 1 . 150 . . 39 VAL CA . 26679 1
148 . 1 1 37 37 VAL N N 15 118.808 0.025 . 1 . 46 . . 39 VAL N . 26679 1
149 . 1 1 38 38 VAL H H 1 7.829 0.003 . 1 . 98 . . 40 VAL H . 26679 1
150 . 1 1 38 38 VAL C C 13 174.736 0.02 . 1 . 97 . . 40 VAL C . 26679 1
151 . 1 1 38 38 VAL CA C 13 62.472 0.003 . 1 . 127 . . 40 VAL CA . 26679 1
152 . 1 1 38 38 VAL N N 15 121.692 0.023 . 1 . 96 . . 40 VAL N . 26679 1
153 . 1 1 39 39 ILE H H 1 7.897 0.002 . 1 . 30 . . 41 ILE H . 26679 1
154 . 1 1 39 39 ILE C C 13 174.341 0.02 . 1 . 29 . . 41 ILE C . 26679 1
155 . 1 1 39 39 ILE CA C 13 60.853 0.054 . 1 . 123 . . 41 ILE CA . 26679 1
156 . 1 1 39 39 ILE N N 15 122.674 0.03 . 1 . 28 . . 41 ILE N . 26679 1
157 . 1 1 40 40 ALA H H 1 7.911 0.002 . 1 . 115 . . 42 ALA H . 26679 1
158 . 1 1 40 40 ALA CA C 13 51.500 0.02 . 1 . 122 . . 42 ALA CA . 26679 1
159 . 1 1 40 40 ALA N N 15 127.082 0.026 . 1 . 114 . . 42 ALA N . 26679 1
stop_
save_