###################################
# 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 26680
_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 HN(CO)CA' 1 $sample_1 isotropic 26680 1
2 '3D HNCA' 1 $sample_1 isotropic 26680 1
3 '2D 1H-15N HSQC/HMQC' 1 $sample_1 isotropic 26680 1
4 'HNcoCACB (H[N[co[{CA|ca[C]}]]])' 1 $sample_1 isotropic 26680 1
5 'HNcaCO (H[N[ca[CO]]])' 1 $sample_1 isotropic 26680 1
6 '3D HNCO' 1 $sample_1 isotropic 26680 1
7 '2D 1H-13C HSQC/HMQC' 1 $sample_1 isotropic 26680 1
8 '3D HCCH-COSY' 1 $sample_1 isotropic 26680 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 7.783 0.006 . 1 . 21 . . 3 PCA H . 26680 1
2 . 1 1 1 1 PCA HA H 1 4.222 . . 1 . 212 . . 4 PCA HA . 26680 1
3 . 1 1 1 1 PCA HB2 H 1 1.709 0.001 . 2 . 262 . . 5 PCA HB2 . 26680 1
4 . 1 1 1 1 PCA HB3 H 1 2.427 . . 2 . 263 . . 6 PCA HB3 . 26680 1
5 . 1 1 1 1 PCA C C 13 176.424 . . 1 . 89 . . 7 PCA C . 26680 1
6 . 1 1 1 1 PCA CA C 13 60.448 0.023 . 1 . 87 . . 8 PCA CA . 26680 1
7 . 1 1 1 1 PCA CB C 13 28.423 0.03 . 1 . 93 . . 9 PCA CB . 26680 1
8 . 1 1 1 1 PCA N N 15 123.517 0.106 . 1 . 22 . . 10 PCA N . 26680 1
9 . 1 1 2 2 PHE H H 1 7.974 0.01 . 1 . 3 . . 11 PHE H . 26680 1
10 . 1 1 2 2 PHE HA H 1 4.698 0.002 . 1 . 213 . . 12 PHE HA . 26680 1
11 . 1 1 2 2 PHE HB2 H 1 2.979 0.0 . 2 . 248 . . 13 PHE HB2 . 26680 1
12 . 1 1 2 2 PHE HB3 H 1 3.224 0.002 . 2 . 249 . . 14 PHE HB3 . 26680 1
13 . 1 1 2 2 PHE C C 13 174.772 . . 1 . 146 . . 15 PHE C . 26680 1
14 . 1 1 2 2 PHE CA C 13 58.226 0.059 . 1 . 90 . . 16 PHE CA . 26680 1
15 . 1 1 2 2 PHE CB C 13 40.331 0.027 . 1 . 145 . . 17 PHE CB . 26680 1
16 . 1 1 2 2 PHE N N 15 118.305 0.027 . 1 . 4 . . 18 PHE N . 26680 1
17 . 1 1 3 3 ARG H H 1 8.293 0.007 . 1 . 11 . . 19 ARG H . 26680 1
18 . 1 1 3 3 ARG HA H 1 4.317 0.0 . 1 . 214 . . 20 ARG HA . 26680 1
19 . 1 1 3 3 ARG HB2 H 1 1.836 0.034 . 2 . 252 . . 21 ARG HB2 . 26680 1
20 . 1 1 3 3 ARG HB3 H 1 1.753 0.003 . 2 . 264 . . 22 ARG HB3 . 26680 1
21 . 1 1 3 3 ARG HE H 1 7.401 . . 1 . 13 . . 23 ARG HE . 26680 1
22 . 1 1 3 3 ARG C C 13 175.202 . . 1 . 133 . . 24 ARG C . 26680 1
23 . 1 1 3 3 ARG CA C 13 56.954 0.044 . 1 . 102 . . 25 ARG CA . 26680 1
24 . 1 1 3 3 ARG CB C 13 31.728 0.031 . 1 . 132 . . 26 ARG CB . 26680 1
25 . 1 1 3 3 ARG N N 15 121.160 0.048 . 1 . 12 . . 27 ARG N . 26680 1
26 . 1 1 3 3 ARG NE N 15 84.227 . . 1 . 14 . . 28 ARG NE . 26680 1
27 . 1 1 4 4 HIS H H 1 8.596 0.005 . 1 . 48 . . 29 HIS H . 26680 1
28 . 1 1 4 4 HIS HA H 1 4.710 0.002 . 1 . 215 . . 30 HIS HA . 26680 1
29 . 1 1 4 4 HIS HB2 H 1 3.293 0.003 . 2 . 250 . . 31 HIS HB2 . 26680 1
30 . 1 1 4 4 HIS HB3 H 1 3.199 0.005 . 2 . 251 . . 32 HIS HB3 . 26680 1
31 . 1 1 4 4 HIS C C 13 173.113 . . 1 . 163 . . 33 HIS C . 26680 1
32 . 1 1 4 4 HIS CA C 13 56.238 0.07 . 1 . 101 . . 34 HIS CA . 26680 1
33 . 1 1 4 4 HIS CB C 13 29.610 0.041 . 1 . 164 . . 35 HIS CB . 26680 1
34 . 1 1 4 4 HIS N N 15 118.999 0.07 . 1 . 49 . . 36 HIS N . 26680 1
35 . 1 1 5 5 ASP H H 1 8.463 0.004 . 1 . 42 . . 37 ASP H . 26680 1
36 . 1 1 5 5 ASP HA H 1 4.805 0.0 . 1 . 216 . . 38 ASP HA . 26680 1
37 . 1 1 5 5 ASP HB2 H 1 2.897 0.002 . 1 . 253 . . 39 ASP HB2 . 26680 1
38 . 1 1 5 5 ASP C C 13 175.145 . . 1 . 160 . . 40 ASP C . 26680 1
39 . 1 1 5 5 ASP CA C 13 54.286 0.077 . 1 . 105 . . 41 ASP CA . 26680 1
40 . 1 1 5 5 ASP CB C 13 40.731 0.062 . 1 . 159 . . 42 ASP CB . 26680 1
41 . 1 1 5 5 ASP N N 15 120.259 0.03 . 1 . 43 . . 43 ASP N . 26680 1
42 . 1 1 6 6 SER H H 1 8.498 0.003 . 1 . 35 . . 44 SER H . 26680 1
43 . 1 1 6 6 SER HA H 1 4.438 0.002 . 1 . 217 . . 45 SER HA . 26680 1
44 . 1 1 6 6 SER HB2 H 1 4.006 0.021 . 1 . 265 . . 46 SER HB2 . 26680 1
45 . 1 1 6 6 SER C C 13 174.647 . . 1 . 166 . . 47 SER C . 26680 1
46 . 1 1 6 6 SER CA C 13 60.709 0.064 . 1 . 106 . . 48 SER CA . 26680 1
47 . 1 1 6 6 SER CB C 13 64.437 0.052 . 1 . 165 . . 49 SER CB . 26680 1
48 . 1 1 6 6 SER N N 15 116.923 0.024 . 1 . 36 . . 50 SER N . 26680 1
49 . 1 1 7 7 GLY H H 1 8.611 0.001 . 1 . 46 . . 51 GLY H . 26680 1
50 . 1 1 7 7 GLY HA2 H 1 3.941 0.006 . 2 . 218 . . 52 GLY HA2 . 26680 1
51 . 1 1 7 7 GLY HA3 H 1 3.985 0.006 . 2 . 247 . . 53 GLY HA3 . 26680 1
52 . 1 1 7 7 GLY C C 13 174.810 . . 1 . 168 . . 54 GLY C . 26680 1
53 . 1 1 7 7 GLY CA C 13 47.309 0.067 . 1 . 96 . . 55 GLY CA . 26680 1
54 . 1 1 7 7 GLY N N 15 109.685 0.017 . 1 . 47 . . 56 GLY N . 26680 1
55 . 1 1 8 8 TYR H H 1 8.110 0.003 . 1 . 52 . . 57 TYR H . 26680 1
56 . 1 1 8 8 TYR HA H 1 4.333 0.006 . 1 . 219 . . 58 TYR HA . 26680 1
57 . 1 1 8 8 TYR HB2 H 1 3.104 0.004 . 2 . 266 . . 59 TYR HB2 . 26680 1
58 . 1 1 8 8 TYR HB3 H 1 3.171 0.001 . 2 . 267 . . 60 TYR HB3 . 26680 1
59 . 1 1 8 8 TYR C C 13 176.774 . . 1 . 191 . . 61 TYR C . 26680 1
60 . 1 1 8 8 TYR CA C 13 61.743 0.037 . 1 . 116 . . 62 TYR CA . 26680 1
61 . 1 1 8 8 TYR CB C 13 39.307 0.236 . 1 . 203 . . 63 TYR CB . 26680 1
62 . 1 1 8 8 TYR N N 15 121.468 0.066 . 1 . 53 . . 64 TYR N . 26680 1
63 . 1 1 9 9 GLU H H 1 8.383 0.009 . 1 . 94 . . 65 GLU H . 26680 1
64 . 1 1 9 9 GLU HA H 1 4.138 0.002 . 1 . 300 . . 66 GLU HA . 26680 1
65 . 1 1 9 9 GLU HB2 H 1 2.215 . . 2 . 301 . . 67 GLU HB2 . 26680 1
66 . 1 1 9 9 GLU HB3 H 1 2.264 . . 2 . 302 . . 68 GLU HB3 . 26680 1
67 . 1 1 9 9 GLU C C 13 177.345 . . 1 . 141 . . 69 GLU C . 26680 1
68 . 1 1 9 9 GLU CA C 13 59.628 0.048 . 1 . 88 . . 70 GLU CA . 26680 1
69 . 1 1 9 9 GLU CB C 13 29.046 . . 1 . 142 . . 71 GLU CB . 26680 1
70 . 1 1 9 9 GLU N N 15 119.907 0.014 . 1 . 95 . . 72 GLU N . 26680 1
71 . 1 1 10 10 VAL H H 1 8.176 0.001 . 1 . 5 . . 73 VAL H . 26680 1
72 . 1 1 10 10 VAL HA H 1 3.826 0.002 . 1 . 220 . . 74 VAL HA . 26680 1
73 . 1 1 10 10 VAL HB H 1 2.082 0.002 . 1 . 270 . . 75 VAL HB . 26680 1
74 . 1 1 10 10 VAL C C 13 176.767 . . 1 . 173 . . 76 VAL C . 26680 1
75 . 1 1 10 10 VAL CA C 13 66.350 0.034 . 1 . 115 . . 77 VAL CA . 26680 1
76 . 1 1 10 10 VAL CB C 13 32.714 . . 1 . 271 . . 78 VAL CB . 26680 1
77 . 1 1 10 10 VAL N N 15 119.372 0.041 . 1 . 6 . . 79 VAL N . 26680 1
78 . 1 1 11 11 HIS H H 1 8.112 0.003 . 1 . 59 . . 80 HIS H . 26680 1
79 . 1 1 11 11 HIS HA H 1 4.394 0.005 . 1 . 242 . . 81 HIS HA . 26680 1
80 . 1 1 11 11 HIS HB2 H 1 3.270 0.002 . 1 . 272 . . 82 HIS HB2 . 26680 1
81 . 1 1 11 11 HIS C C 13 175.052 . . 1 . 192 . . 83 HIS C . 26680 1
82 . 1 1 11 11 HIS CA C 13 59.222 0.04 . 1 . 104 . . 84 HIS CA . 26680 1
83 . 1 1 11 11 HIS CB C 13 28.915 0.128 . 1 . 261 . . 85 HIS CB . 26680 1
84 . 1 1 11 11 HIS N N 15 117.179 0.036 . 1 . 204 . . 86 HIS N . 26680 1
85 . 1 1 12 12 HIS H H 1 8.513 0.004 . 1 . 122 . . 87 HIS H . 26680 1
86 . 1 1 12 12 HIS HA H 1 4.294 0.003 . 1 . 221 . . 88 HIS HA . 26680 1
87 . 1 1 12 12 HIS HB2 H 1 3.298 0.002 . 2 . 273 . . 89 HIS HB2 . 26680 1
88 . 1 1 12 12 HIS HB3 H 1 3.053 0.005 . 2 . 274 . . 90 HIS HB3 . 26680 1
89 . 1 1 12 12 HIS C C 13 174.529 . . 1 . 185 . . 91 HIS C . 26680 1
90 . 1 1 12 12 HIS CA C 13 59.506 0.02 . 1 . 183 . . 92 HIS CA . 26680 1
91 . 1 1 12 12 HIS CB C 13 28.787 0.019 . 1 . 184 . . 93 HIS CB . 26680 1
92 . 1 1 12 12 HIS N N 15 116.879 0.037 . 1 . 205 . . 94 HIS N . 26680 1
93 . 1 1 13 13 GLN H H 1 8.337 0.003 . 1 . 82 . . 95 GLN H . 26680 1
94 . 1 1 13 13 GLN HA H 1 3.995 0.005 . 1 . 222 . . 96 GLN HA . 26680 1
95 . 1 1 13 13 GLN HB2 H 1 2.148 0.006 . 2 . 275 . . 97 GLN HB2 . 26680 1
96 . 1 1 13 13 GLN HB3 H 1 2.254 0.042 . 2 . 276 . . 98 GLN HB3 . 26680 1
97 . 1 1 13 13 GLN C C 13 176.589 . . 1 . 155 . . 99 GLN C . 26680 1
98 . 1 1 13 13 GLN CA C 13 59.212 0.051 . 1 . 156 . . 100 GLN CA . 26680 1
99 . 1 1 13 13 GLN CB C 13 29.178 . . 1 . 299 . . 101 GLN CB . 26680 1
100 . 1 1 13 13 GLN N N 15 118.618 0.019 . 1 . 206 . . 102 GLN N . 26680 1
101 . 1 1 14 14 LYS H H 1 8.091 0.004 . 1 . 31 . . 103 LYS H . 26680 1
102 . 1 1 14 14 LYS HA H 1 4.125 0.002 . 1 . 239 . . 104 LYS HA . 26680 1
103 . 1 1 14 14 LYS HB2 H 1 1.956 . . 2 . 277 . . 105 LYS HB2 . 26680 1
104 . 1 1 14 14 LYS HB3 H 1 1.920 . . 2 . 278 . . 106 LYS HB3 . 26680 1
105 . 1 1 14 14 LYS C C 13 177.064 . . 1 . 149 . . 107 LYS C . 26680 1
106 . 1 1 14 14 LYS CA C 13 60.097 0.083 . 1 . 98 . . 108 LYS CA . 26680 1
107 . 1 1 14 14 LYS CB C 13 32.976 0.083 . 1 . 150 . . 109 LYS CB . 26680 1
108 . 1 1 14 14 LYS N N 15 118.633 0.042 . 1 . 32 . . 110 LYS N . 26680 1
109 . 1 1 15 15 LEU H H 1 7.719 0.003 . 1 . 18 . . 111 LEU H . 26680 1
110 . 1 1 15 15 LEU HA H 1 4.261 0.003 . 1 . 223 . . 112 LEU HA . 26680 1
111 . 1 1 15 15 LEU HB2 H 1 1.742 0.006 . 2 . 279 . . 113 LEU HB2 . 26680 1
112 . 1 1 15 15 LEU HB3 H 1 1.687 0.002 . 2 . 280 . . 114 LEU HB3 . 26680 1
113 . 1 1 15 15 LEU C C 13 177.582 . . 1 . 193 . . 115 LEU C . 26680 1
114 . 1 1 15 15 LEU CA C 13 58.466 0.09 . 1 . 151 . . 116 LEU CA . 26680 1
115 . 1 1 15 15 LEU CB C 13 42.528 0.009 . 1 . 281 . . 117 LEU CB . 26680 1
116 . 1 1 15 15 LEU N N 15 119.674 0.057 . 1 . 19 . . 118 LEU N . 26680 1
117 . 1 1 16 16 VAL H H 1 7.833 0.004 . 1 . 123 . . 119 VAL H . 26680 1
118 . 1 1 16 16 VAL HA H 1 3.675 0.01 . 1 . 244 . . 120 VAL HA . 26680 1
119 . 1 1 16 16 VAL HB H 1 2.038 0.003 . 1 . 282 . . 121 VAL HB . 26680 1
120 . 1 1 16 16 VAL C C 13 176.760 . . 1 . 194 . . 122 VAL C . 26680 1
121 . 1 1 16 16 VAL CA C 13 66.850 0.103 . 1 . 125 . . 123 VAL CA . 26680 1
122 . 1 1 16 16 VAL CB C 13 32.476 . . 1 . 303 . . 124 VAL CB . 26680 1
123 . 1 1 16 16 VAL N N 15 118.925 0.088 . 1 . 124 . . 125 VAL N . 26680 1
124 . 1 1 17 17 PHE H H 1 8.076 0.001 . 1 . 37 . . 126 PHE H . 26680 1
125 . 1 1 17 17 PHE HA H 1 4.415 0.001 . 1 . 304 . . 127 PHE HA . 26680 1
126 . 1 1 17 17 PHE HB2 H 1 3.210 0.003 . 2 . 305 . . 128 PHE HB2 . 26680 1
127 . 1 1 17 17 PHE HB3 H 1 3.260 0.002 . 2 . 306 . . 129 PHE HB3 . 26680 1
128 . 1 1 17 17 PHE C C 13 177.043 . . 1 . 152 . . 130 PHE C . 26680 1
129 . 1 1 17 17 PHE CA C 13 60.861 0.031 . 1 . 118 . . 131 PHE CA . 26680 1
130 . 1 1 17 17 PHE CB C 13 39.299 0.038 . 1 . 153 . . 132 PHE CB . 26680 1
131 . 1 1 17 17 PHE N N 15 119.131 0.023 . 1 . 38 . . 133 PHE N . 26680 1
132 . 1 1 18 18 PHE H H 1 8.377 0.007 . 1 . 25 . . 134 PHE H . 26680 1
133 . 1 1 18 18 PHE HA H 1 4.334 0.015 . 1 . 307 . . 135 PHE HA . 26680 1
134 . 1 1 18 18 PHE HB2 H 1 3.274 . . 2 . 308 . . 136 PHE HB2 . 26680 1
135 . 1 1 18 18 PHE HB3 H 1 3.329 . . 2 . 309 . . 137 PHE HB3 . 26680 1
136 . 1 1 18 18 PHE C C 13 176.251 . . 1 . 172 . . 138 PHE C . 26680 1
137 . 1 1 18 18 PHE CA C 13 61.741 0.026 . 1 . 154 . . 139 PHE CA . 26680 1
138 . 1 1 18 18 PHE CB C 13 39.622 . . 1 . 202 . . 140 PHE CB . 26680 1
139 . 1 1 18 18 PHE N N 15 119.899 0.024 . 1 . 26 . . 141 PHE N . 26680 1
140 . 1 1 19 19 ALA H H 1 8.626 0.005 . 1 . 56 . . 142 ALA H . 26680 1
141 . 1 1 19 19 ALA HA H 1 4.005 0.01 . 1 . 243 . . 143 ALA HA . 26680 1
142 . 1 1 19 19 ALA HB1 H 1 1.531 0.001 . 1 . 268 . . 144 ALA HB1 . 26680 1
143 . 1 1 19 19 ALA HB2 H 1 1.531 0.001 . 1 . 268 . . 145 ALA HB2 . 26680 1
144 . 1 1 19 19 ALA HB3 H 1 1.531 0.001 . 1 . 268 . . 146 ALA HB3 . 26680 1
145 . 1 1 19 19 ALA C C 13 179.340 . . 1 . 175 . . 147 ALA C . 26680 1
146 . 1 1 19 19 ALA CA C 13 55.712 0.032 . 1 . 111 . . 148 ALA CA . 26680 1
147 . 1 1 19 19 ALA CB C 13 18.637 . . 1 . 269 . . 149 ALA CB . 26680 1
148 . 1 1 19 19 ALA N N 15 121.833 0.046 . 1 . 57 . . 150 ALA N . 26680 1
149 . 1 1 20 20 GLU H H 1 8.375 0.009 . 1 . 207 . . 151 GLU H . 26680 1
150 . 1 1 20 20 GLU HA H 1 4.164 0.002 . 1 . 310 . . 152 GLU HA . 26680 1
151 . 1 1 20 20 GLU HB2 H 1 2.120 . . 2 . 311 . . 153 GLU HB2 . 26680 1
152 . 1 1 20 20 GLU HB3 H 1 2.190 . . 2 . 312 . . 154 GLU HB3 . 26680 1
153 . 1 1 20 20 GLU C C 13 176.805 . . 1 . 176 . . 155 GLU C . 26680 1
154 . 1 1 20 20 GLU CA C 13 58.440 0.06 . 1 . 112 . . 156 GLU CA . 26680 1
155 . 1 1 20 20 GLU CB C 13 29.270 . . 1 . 177 . . 157 GLU CB . 26680 1
156 . 1 1 20 20 GLU N N 15 115.703 0.172 . 1 . 71 . . 158 GLU N . 26680 1
157 . 1 1 21 21 ASP H H 1 8.240 0.003 . 1 . 74 . . 159 ASP H . 26680 1
158 . 1 1 21 21 ASP HA H 1 4.568 0.005 . 1 . 224 . . 160 ASP HA . 26680 1
159 . 1 1 21 21 ASP HB2 H 1 2.780 . . 2 . 254 . . 161 ASP HB2 . 26680 1
160 . 1 1 21 21 ASP HB3 H 1 2.824 . . 2 . 259 . . 162 ASP HB3 . 26680 1
161 . 1 1 21 21 ASP C C 13 175.910 . . 1 . 136 . . 163 ASP C . 26680 1
162 . 1 1 21 21 ASP CA C 13 55.718 0.085 . 1 . 135 . . 164 ASP CA . 26680 1
163 . 1 1 21 21 ASP CB C 13 38.866 0.037 . 1 . 134 . . 165 ASP CB . 26680 1
164 . 1 1 21 21 ASP N N 15 118.722 0.083 . 1 . 208 . . 166 ASP N . 26680 1
165 . 1 1 22 22 VAL H H 1 8.127 0.002 . 1 . 20 . . 167 VAL H . 26680 1
166 . 1 1 22 22 VAL HA H 1 3.809 0.009 . 1 . 225 . . 168 VAL HA . 26680 1
167 . 1 1 22 22 VAL HB H 1 1.936 . . 1 . 255 . . 169 VAL HB . 26680 1
168 . 1 1 22 22 VAL C C 13 176.903 . . 1 . 170 . . 170 VAL C . 26680 1
169 . 1 1 22 22 VAL CA C 13 65.676 0.041 . 1 . 97 . . 171 VAL CA . 26680 1
170 . 1 1 22 22 VAL CB C 13 32.609 0.042 . 1 . 169 . . 172 VAL CB . 26680 1
171 . 1 1 22 22 VAL N N 15 119.229 0.044 . 1 . 209 . . 173 VAL N . 26680 1
172 . 1 1 23 23 GLY H H 1 8.192 0.001 . 1 . 54 . . 174 GLY H . 26680 1
173 . 1 1 23 23 GLY HA2 H 1 3.894 . . 1 . 226 . . 175 GLY HA2 . 26680 1
174 . 1 1 23 23 GLY C C 13 174.282 . . 1 . 143 . . 176 GLY C . 26680 1
175 . 1 1 23 23 GLY CA C 13 46.999 0.056 . 1 . 171 . . 177 GLY CA . 26680 1
176 . 1 1 23 23 GLY N N 15 107.427 0.046 . 1 . 55 . . 178 GLY N . 26680 1
177 . 1 1 24 24 SER H H 1 7.942 0.004 . 1 . 7 . . 179 SER H . 26680 1
178 . 1 1 24 24 SER HA H 1 4.443 0.003 . 1 . 227 . . 180 SER HA . 26680 1
179 . 1 1 24 24 SER HB2 H 1 4.028 . . 2 . 283 . . 181 SER HB2 . 26680 1
180 . 1 1 24 24 SER HB3 H 1 3.969 0.02 . 2 . 284 . . 182 SER HB3 . 26680 1
181 . 1 1 24 24 SER C C 13 173.965 . . 1 . 157 . . 183 SER C . 26680 1
182 . 1 1 24 24 SER CA C 13 60.064 0.046 . 1 . 144 . . 184 SER CA . 26680 1
183 . 1 1 24 24 SER CB C 13 64.426 0.063 . 1 . 158 . . 185 SER CB . 26680 1
184 . 1 1 24 24 SER N N 15 114.596 0.018 . 1 . 8 . . 186 SER N . 26680 1
185 . 1 1 25 25 ASN H H 1 8.115 0.003 . 1 . 33 . . 187 ASN H . 26680 1
186 . 1 1 25 25 ASN HA H 1 4.807 0.001 . 1 . 228 . . 188 ASN HA . 26680 1
187 . 1 1 25 25 ASN HB2 H 1 2.955 0.004 . 2 . 285 . . 189 ASN HB2 . 26680 1
188 . 1 1 25 25 ASN HB3 H 1 2.849 0.0 . 2 . 286 . . 190 ASN HB3 . 26680 1
189 . 1 1 25 25 ASN C C 13 174.785 . . 1 . 195 . . 191 ASN C . 26680 1
190 . 1 1 25 25 ASN CA C 13 54.526 0.04 . 1 . 109 . . 192 ASN CA . 26680 1
191 . 1 1 25 25 ASN CB C 13 39.401 0.003 . 1 . 287 . . 193 ASN CB . 26680 1
192 . 1 1 25 25 ASN N N 15 120.013 0.044 . 1 . 34 . . 194 ASN N . 26680 1
193 . 1 1 26 26 LYS H H 1 8.272 0.003 . 1 . 120 . . 195 LYS H . 26680 1
194 . 1 1 26 26 LYS HA H 1 4.147 0.004 . 1 . 229 . . 196 LYS HA . 26680 1
195 . 1 1 26 26 LYS HB2 H 1 1.913 0.015 . 1 . 256 . . 197 LYS HB2 . 26680 1
196 . 1 1 26 26 LYS C C 13 176.594 . . 1 . 137 . . 198 LYS C . 26680 1
197 . 1 1 26 26 LYS CA C 13 59.398 0.042 . 1 . 139 . . 199 LYS CA . 26680 1
198 . 1 1 26 26 LYS CB C 13 33.088 0.067 . 1 . 138 . . 200 LYS CB . 26680 1
199 . 1 1 26 26 LYS N N 15 120.887 0.035 . 1 . 121 . . 201 LYS N . 26680 1
200 . 1 1 27 27 GLY H H 1 8.369 0.003 . 1 . 1 . . 202 GLY H . 26680 1
201 . 1 1 27 27 GLY HA2 H 1 3.911 . . 2 . 230 . . 203 GLY HA2 . 26680 1
202 . 1 1 27 27 GLY HA3 H 1 3.871 . . 2 . 231 . . 204 GLY HA3 . 26680 1
203 . 1 1 27 27 GLY C C 13 174.529 . . 1 . 188 . . 205 GLY C . 26680 1
204 . 1 1 27 27 GLY CA C 13 47.218 0.051 . 1 . 140 . . 206 GLY CA . 26680 1
205 . 1 1 27 27 GLY N N 15 105.748 0.029 . 1 . 2 . . 207 GLY N . 26680 1
206 . 1 1 28 28 ALA H H 1 7.824 0.002 . 1 . 126 . . 208 ALA H . 26680 1
207 . 1 1 28 28 ALA HA H 1 4.255 0.004 . 1 . 232 . . 209 ALA HA . 26680 1
208 . 1 1 28 28 ALA HB1 H 1 1.497 . . 1 . 257 . . 210 ALA HB1 . 26680 1
209 . 1 1 28 28 ALA HB2 H 1 1.497 . . 1 . 257 . . 211 ALA HB2 . 26680 1
210 . 1 1 28 28 ALA HB3 H 1 1.497 . . 1 . 257 . . 212 ALA HB3 . 26680 1
211 . 1 1 28 28 ALA C C 13 178.134 . . 1 . 182 . . 213 ALA C . 26680 1
212 . 1 1 28 28 ALA CA C 13 54.993 0.055 . 1 . 100 . . 214 ALA CA . 26680 1
213 . 1 1 28 28 ALA CB C 13 19.132 0.049 . 1 . 181 . . 215 ALA CB . 26680 1
214 . 1 1 28 28 ALA N N 15 123.081 0.02 . 1 . 39 . . 216 ALA N . 26680 1
215 . 1 1 29 29 ILE H H 1 7.723 0.003 . 1 . 79 . . 217 ILE H . 26680 1
216 . 1 1 29 29 ILE HA H 1 3.939 . . 1 . 241 . . 218 ILE HA . 26680 1
217 . 1 1 29 29 ILE HB H 1 2.007 0.001 . 1 . 258 . . 219 ILE HB . 26680 1
218 . 1 1 29 29 ILE C C 13 176.530 . . 1 . 162 . . 220 ILE C . 26680 1
219 . 1 1 29 29 ILE CA C 13 64.354 0.07 . 1 . 99 . . 221 ILE CA . 26680 1
220 . 1 1 29 29 ILE CB C 13 38.908 0.056 . 1 . 161 . . 222 ILE CB . 26680 1
221 . 1 1 29 29 ILE N N 15 117.201 0.019 . 1 . 80 . . 223 ILE N . 26680 1
222 . 1 1 30 30 ILE H H 1 7.970 0.002 . 1 . 40 . . 224 ILE H . 26680 1
223 . 1 1 30 30 ILE HA H 1 3.888 . . 1 . 240 . . 225 ILE HA . 26680 1
224 . 1 1 30 30 ILE HB H 1 1.934 0.003 . 1 . 260 . . 226 ILE HB . 26680 1
225 . 1 1 30 30 ILE C C 13 177.094 . . 1 . 178 . . 227 ILE C . 26680 1
226 . 1 1 30 30 ILE CA C 13 64.934 0.067 . 1 . 119 . . 228 ILE CA . 26680 1
227 . 1 1 30 30 ILE CB C 13 38.476 . . 1 . 288 . . 229 ILE CB . 26680 1
228 . 1 1 30 30 ILE N N 15 120.444 0.049 . 1 . 41 . . 230 ILE N . 26680 1
229 . 1 1 31 31 GLY H H 1 8.037 0.002 . 1 . 75 . . 231 GLY H . 26680 1
230 . 1 1 31 31 GLY HA2 H 1 3.834 . . 1 . 233 . . 232 GLY HA2 . 26680 1
231 . 1 1 31 31 GLY C C 13 175.133 . . 1 . 179 . . 233 GLY C . 26680 1
232 . 1 1 31 31 GLY CA C 13 47.693 0.041 . 1 . 113 . . 234 GLY CA . 26680 1
233 . 1 1 31 31 GLY N N 15 106.279 0.075 . 1 . 76 . . 235 GLY N . 26680 1
234 . 1 1 32 32 LEU H H 1 7.908 0.004 . 1 . 77 . . 236 LEU H . 26680 1
235 . 1 1 32 32 LEU HA H 1 4.265 0.003 . 1 . 234 . . 237 LEU HA . 26680 1
236 . 1 1 32 32 LEU HB2 H 1 1.945 . . 2 . 289 . . 238 LEU HB2 . 26680 1
237 . 1 1 32 32 LEU HB3 H 1 1.605 0.005 . 2 . 290 . . 239 LEU HB3 . 26680 1
238 . 1 1 32 32 LEU C C 13 178.064 . . 1 . 198 . . 240 LEU C . 26680 1
239 . 1 1 32 32 LEU CA C 13 57.954 0.064 . 1 . 180 . . 241 LEU CA . 26680 1
240 . 1 1 32 32 LEU CB C 13 43.013 . . 1 . 291 . . 242 LEU CB . 26680 1
241 . 1 1 32 32 LEU N N 15 121.251 0.014 . 1 . 78 . . 243 LEU N . 26680 1
242 . 1 1 33 33 MET H H 1 8.219 0.003 . 1 . 189 . . 244 MET H . 26680 1
243 . 1 1 33 33 MET C C 13 177.767 . . 1 . 196 . . 245 MET C . 26680 1
244 . 1 1 33 33 MET CA C 13 58.788 0.06 . 1 . 197 . . 246 MET CA . 26680 1
245 . 1 1 33 33 MET N N 15 118.901 0.042 . 1 . 190 . . 247 MET N . 26680 1
246 . 1 1 34 34 VAL H H 1 8.503 0.002 . 1 . 17 . . 248 VAL H . 26680 1
247 . 1 1 34 34 VAL HA H 1 4.034 0.003 . 1 . 292 . . 249 VAL HA . 26680 1
248 . 1 1 34 34 VAL HB H 1 2.222 0.003 . 1 . 293 . . 250 VAL HB . 26680 1
249 . 1 1 34 34 VAL C C 13 176.805 . . 1 . 174 . . 251 VAL C . 26680 1
250 . 1 1 34 34 VAL CA C 13 65.029 0.099 . 1 . 148 . . 252 VAL CA . 26680 1
251 . 1 1 34 34 VAL CB C 13 32.914 0.044 . 1 . 201 . . 253 VAL CB . 26680 1
252 . 1 1 34 34 VAL N N 15 117.790 0.167 . 1 . 211 . . 254 VAL N . 26680 1
253 . 1 1 35 35 GLY H H 1 8.092 0.003 . 1 . 210 . . 255 GLY H . 26680 1
254 . 1 1 35 35 GLY HA2 H 1 4.039 . . 2 . 235 . . 256 GLY HA2 . 26680 1
255 . 1 1 35 35 GLY HA3 H 1 3.922 . . 2 . 245 . . 257 GLY HA3 . 26680 1
256 . 1 1 35 35 GLY C C 13 173.997 . . 1 . 92 . . 258 GLY C . 26680 1
257 . 1 1 35 35 GLY CA C 13 46.600 0.062 . 1 . 91 . . 259 GLY CA . 26680 1
258 . 1 1 35 35 GLY N N 15 107.670 0.03 . 1 . 69 . . 260 GLY N . 26680 1
259 . 1 1 36 36 GLY H H 1 8.000 0.002 . 1 . 65 . . 261 GLY H . 26680 1
260 . 1 1 36 36 GLY HA2 H 1 3.969 . . 2 . 236 . . 262 GLY HA2 . 26680 1
261 . 1 1 36 36 GLY HA3 H 1 4.015 . . 2 . 246 . . 263 GLY HA3 . 26680 1
262 . 1 1 36 36 GLY C C 13 173.142 . . 1 . 187 . . 264 GLY C . 26680 1
263 . 1 1 36 36 GLY CA C 13 46.435 0.043 . 1 . 186 . . 265 GLY CA . 26680 1
264 . 1 1 36 36 GLY N N 15 107.196 0.015 . 1 . 66 . . 266 GLY N . 26680 1
265 . 1 1 37 37 VAL H H 1 7.834 0.003 . 1 . 85 . . 267 VAL H . 26680 1
266 . 1 1 37 37 VAL HA H 1 4.107 0.002 . 1 . 294 . . 268 VAL HA . 26680 1
267 . 1 1 37 37 VAL HB H 1 2.108 0.002 . 1 . 295 . . 269 VAL HB . 26680 1
268 . 1 1 37 37 VAL C C 13 174.868 . . 1 . 199 . . 270 VAL C . 26680 1
269 . 1 1 37 37 VAL CA C 13 63.683 0.057 . 1 . 110 . . 271 VAL CA . 26680 1
270 . 1 1 37 37 VAL CB C 13 33.701 0.088 . 1 . 200 . . 272 VAL CB . 26680 1
271 . 1 1 37 37 VAL N N 15 118.800 0.009 . 1 . 86 . . 273 VAL N . 26680 1
272 . 1 1 38 38 VAL H H 1 7.856 0.004 . 1 . 23 . . 274 VAL H . 26680 1
273 . 1 1 38 38 VAL HA H 1 4.139 0.002 . 1 . 237 . . 275 VAL HA . 26680 1
274 . 1 1 38 38 VAL HB H 1 2.048 0.001 . 1 . 296 . . 276 VAL HB . 26680 1
275 . 1 1 38 38 VAL C C 13 174.684 . . 1 . 130 . . 277 VAL C . 26680 1
276 . 1 1 38 38 VAL CA C 13 63.343 0.071 . 1 . 114 . . 278 VAL CA . 26680 1
277 . 1 1 38 38 VAL CB C 13 33.613 0.025 . 1 . 131 . . 279 VAL CB . 26680 1
278 . 1 1 38 38 VAL N N 15 121.857 0.071 . 1 . 24 . . 280 VAL N . 26680 1
279 . 1 1 39 39 ILE H H 1 7.945 0.005 . 1 . 50 . . 281 ILE H . 26680 1
280 . 1 1 39 39 ILE HA H 1 4.237 0.002 . 1 . 297 . . 282 ILE HA . 26680 1
281 . 1 1 39 39 ILE HB H 1 1.903 0.001 . 1 . 298 . . 283 ILE HB . 26680 1
282 . 1 1 39 39 ILE C C 13 174.281 . . 1 . 127 . . 284 ILE C . 26680 1
283 . 1 1 39 39 ILE CA C 13 61.589 0.058 . 1 . 103 . . 285 ILE CA . 26680 1
284 . 1 1 39 39 ILE CB C 13 39.571 0.007 . 1 . 128 . . 286 ILE CB . 26680 1
285 . 1 1 39 39 ILE N N 15 122.993 0.043 . 1 . 51 . . 287 ILE N . 26680 1
286 . 1 1 40 40 ALA H H 1 7.940 0.01 . 1 . 9 . . 288 ALA H . 26680 1
287 . 1 1 40 40 ALA HA H 1 4.362 0.003 . 1 . 238 . . 289 ALA HA . 26680 1
288 . 1 1 40 40 ALA HB1 H 1 1.426 0.001 . 1 . 313 . . 290 ALA HB1 . 26680 1
289 . 1 1 40 40 ALA HB2 H 1 1.426 0.001 . 1 . 313 . . 291 ALA HB2 . 26680 1
290 . 1 1 40 40 ALA HB3 H 1 1.426 0.001 . 1 . 313 . . 292 ALA HB3 . 26680 1
291 . 1 1 40 40 ALA CA C 13 52.360 0.096 . 1 . 129 . . 293 ALA CA . 26680 1
292 . 1 1 40 40 ALA CB C 13 19.690 . . 1 . 314 . . 294 ALA CB . 26680 1
293 . 1 1 40 40 ALA N N 15 127.438 0.068 . 1 . 10 . . 295 ALA N . 26680 1
stop_
save_