化学シフトデータ登録のためのNMR-STARテンプレート
#
# INSTRUCTIONS
# 1) Replace the @ - signs with appropriate values.
# 2) Text comments concerning the assignments can be
# supplied in the full deposition
# 3) Feel free to add or delete rows to the table as needed
# The row numbers ( *.ID values )
# will be re-assigned to sequential values by BMRB.
#
#
# author residue sequence: HHHHHHAFGCRESWQAKCLPHNMVIXSDF
# residue sequence for the table: HHHHHHAFGCRESWQAKCLPHNMVIXSDF
#
###################################################################
# 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 #
# #
###################################################################
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Comp_index_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.Details
#
# Entity Comp Atom Assign. Atom
# Assembly index Comp Atom Atom isot. Val fig. of Ambig.
#ID ID ID ID ID type num Val err merit code Occup. Details
#------------------------------------------------------------------------------
#
1 . 1 HIS H H 1 @ @ . 1 . .
2 . 1 HIS HA H 1 @ @ . 1 . .
3 . 1 HIS HB2 H 1 @ @ . . . .
4 . 1 HIS HB3 H 1 @ @ . . . .
5 . 1 HIS HD1 H 1 @ @ . 1 . .
6 . 1 HIS HD2 H 1 @ @ . 1 . .
7 . 1 HIS HE1 H 1 @ @ . 1 . .
8 . 1 HIS HE2 H 1 @ @ . 1 . .
9 . 1 HIS C C 13 @ @ . 1 . .
10 . 1 HIS CA C 13 @ @ . 1 . .
11 . 1 HIS CB C 13 @ @ . 1 . .
12 . 1 HIS CG C 13 @ @ . 1 . .
13 . 1 HIS CD2 C 13 @ @ . 1 . .
14 . 1 HIS CE1 C 13 @ @ . 1 . .
15 . 1 HIS N N 15 @ @ . 1 . .
16 . 1 HIS ND1 N 15 @ @ . 1 . .
17 . 1 HIS NE2 N 15 @ @ . 1 . .
18 . 2 HIS H H 1 @ @ . 1 . .
19 . 2 HIS HA H 1 @ @ . 1 . .
20 . 2 HIS HB2 H 1 @ @ . . . .
21 . 2 HIS HB3 H 1 @ @ . . . .
22 . 2 HIS HD1 H 1 @ @ . 1 . .
23 . 2 HIS HD2 H 1 @ @ . 1 . .
24 . 2 HIS HE1 H 1 @ @ . 1 . .
25 . 2 HIS HE2 H 1 @ @ . 1 . .
26 . 2 HIS C C 13 @ @ . 1 . .
27 . 2 HIS CA C 13 @ @ . 1 . .
28 . 2 HIS CB C 13 @ @ . 1 . .
29 . 2 HIS CG C 13 @ @ . 1 . .
30 . 2 HIS CD2 C 13 @ @ . 1 . .
31 . 2 HIS CE1 C 13 @ @ . 1 . .
32 . 2 HIS N N 15 @ @ . 1 . .
33 . 2 HIS ND1 N 15 @ @ . 1 . .
34 . 2 HIS NE2 N 15 @ @ . 1 . .
35 . 3 HIS H H 1 @ @ . 1 . .
36 . 3 HIS HA H 1 @ @ . 1 . .
37 . 3 HIS HB2 H 1 @ @ . . . .
38 . 3 HIS HB3 H 1 @ @ . . . .
39 . 3 HIS HD1 H 1 @ @ . 1 . .
40 . 3 HIS HD2 H 1 @ @ . 1 . .
41 . 3 HIS HE1 H 1 @ @ . 1 . .
42 . 3 HIS HE2 H 1 @ @ . 1 . .
43 . 3 HIS C C 13 @ @ . 1 . .
44 . 3 HIS CA C 13 @ @ . 1 . .
45 . 3 HIS CB C 13 @ @ . 1 . .
46 . 3 HIS CG C 13 @ @ . 1 . .
47 . 3 HIS CD2 C 13 @ @ . 1 . .
48 . 3 HIS CE1 C 13 @ @ . 1 . .
49 . 3 HIS N N 15 @ @ . 1 . .
50 . 3 HIS ND1 N 15 @ @ . 1 . .
51 . 3 HIS NE2 N 15 @ @ . 1 . .
52 . 4 HIS H H 1 @ @ . 1 . .
53 . 4 HIS HA H 1 @ @ . 1 . .
54 . 4 HIS HB2 H 1 @ @ . . . .
55 . 4 HIS HB3 H 1 @ @ . . . .
56 . 4 HIS HD1 H 1 @ @ . 1 . .
57 . 4 HIS HD2 H 1 @ @ . 1 . .
58 . 4 HIS HE1 H 1 @ @ . 1 . .
59 . 4 HIS HE2 H 1 @ @ . 1 . .
60 . 4 HIS C C 13 @ @ . 1 . .
61 . 4 HIS CA C 13 @ @ . 1 . .
62 . 4 HIS CB C 13 @ @ . 1 . .
63 . 4 HIS CG C 13 @ @ . 1 . .
64 . 4 HIS CD2 C 13 @ @ . 1 . .
65 . 4 HIS CE1 C 13 @ @ . 1 . .
66 . 4 HIS N N 15 @ @ . 1 . .
67 . 4 HIS ND1 N 15 @ @ . 1 . .
68 . 4 HIS NE2 N 15 @ @ . 1 . .
69 . 5 HIS H H 1 @ @ . 1 . .
70 . 5 HIS HA H 1 @ @ . 1 . .
71 . 5 HIS HB2 H 1 @ @ . . . .
72 . 5 HIS HB3 H 1 @ @ . . . .
73 . 5 HIS HD1 H 1 @ @ . 1 . .
74 . 5 HIS HD2 H 1 @ @ . 1 . .
75 . 5 HIS HE1 H 1 @ @ . 1 . .
76 . 5 HIS HE2 H 1 @ @ . 1 . .
77 . 5 HIS C C 13 @ @ . 1 . .
78 . 5 HIS CA C 13 @ @ . 1 . .
79 . 5 HIS CB C 13 @ @ . 1 . .
80 . 5 HIS CG C 13 @ @ . 1 . .
81 . 5 HIS CD2 C 13 @ @ . 1 . .
82 . 5 HIS CE1 C 13 @ @ . 1 . .
83 . 5 HIS N N 15 @ @ . 1 . .
84 . 5 HIS ND1 N 15 @ @ . 1 . .
85 . 5 HIS NE2 N 15 @ @ . 1 . .
86 . 6 HIS H H 1 @ @ . 1 . .
87 . 6 HIS HA H 1 @ @ . 1 . .
88 . 6 HIS HB2 H 1 @ @ . . . .
89 . 6 HIS HB3 H 1 @ @ . . . .
90 . 6 HIS HD1 H 1 @ @ . 1 . .
91 . 6 HIS HD2 H 1 @ @ . 1 . .
92 . 6 HIS HE1 H 1 @ @ . 1 . .
93 . 6 HIS HE2 H 1 @ @ . 1 . .
94 . 6 HIS C C 13 @ @ . 1 . .
95 . 6 HIS CA C 13 @ @ . 1 . .
96 . 6 HIS CB C 13 @ @ . 1 . .
97 . 6 HIS CG C 13 @ @ . 1 . .
98 . 6 HIS CD2 C 13 @ @ . 1 . .
99 . 6 HIS CE1 C 13 @ @ . 1 . .
100 . 6 HIS N N 15 @ @ . 1 . .
101 . 6 HIS ND1 N 15 @ @ . 1 . .
102 . 6 HIS NE2 N 15 @ @ . 1 . .
103 . 7 ALA H H 1 @ @ . 1 . .
104 . 7 ALA HA H 1 @ @ . 1 . .
105 . 7 ALA MB H 1 @ @ . 1 . .
106 . 7 ALA C C 13 @ @ . 1 . .
107 . 7 ALA CA C 13 @ @ . 1 . .
108 . 7 ALA CB C 13 @ @ . 1 . .
109 . 7 ALA N N 15 @ @ . 1 . .
110 . 8 PHE H H 1 @ @ . 1 . .
111 . 8 PHE HA H 1 @ @ . 1 . .
112 . 8 PHE HB2 H 1 @ @ . . . .
113 . 8 PHE HB3 H 1 @ @ . . . .
114 . 8 PHE HD1 H 1 @ @ . . . .
115 . 8 PHE HD2 H 1 @ @ . . . .
116 . 8 PHE HE1 H 1 @ @ . . . .
117 . 8 PHE HE2 H 1 @ @ . . . .
118 . 8 PHE HZ H 1 @ @ . 1 . .
119 . 8 PHE C C 13 @ @ . 1 . .
120 . 8 PHE CA C 13 @ @ . 1 . .
121 . 8 PHE CB C 13 @ @ . 1 . .
122 . 8 PHE CG C 13 @ @ . 1 . .
123 . 8 PHE CD1 C 13 @ @ . . . .
124 . 8 PHE CD2 C 13 @ @ . . . .
125 . 8 PHE CE1 C 13 @ @ . . . .
126 . 8 PHE CE2 C 13 @ @ . . . .
127 . 8 PHE CZ C 13 @ @ . 1 . .
128 . 8 PHE N N 15 @ @ . 1 . .
129 . 9 GLY H H 1 @ @ . 1 . .
130 . 9 GLY HA2 H 1 @ @ . . . .
131 . 9 GLY HA3 H 1 @ @ . . . .
132 . 9 GLY C C 13 @ @ . 1 . .
133 . 9 GLY CA C 13 @ @ . 1 . .
134 . 9 GLY N N 15 @ @ . 1 . .
135 . 10 CYS H H 1 @ @ . 1 . .
136 . 10 CYS HA H 1 @ @ . 1 . .
137 . 10 CYS HB2 H 1 @ @ . . . .
138 . 10 CYS HB3 H 1 @ @ . . . .
139 . 10 CYS HG H 1 @ @ . 1 . .
140 . 10 CYS C C 13 @ @ . 1 . .
141 . 10 CYS CA C 13 @ @ . 1 . .
142 . 10 CYS CB C 13 @ @ . 1 . .
143 . 10 CYS N N 15 @ @ . 1 . .
144 . 11 ARG H H 1 @ @ . 1 . .
145 . 11 ARG HA H 1 @ @ . 1 . .
146 . 11 ARG HB2 H 1 @ @ . . . .
147 . 11 ARG HB3 H 1 @ @ . . . .
148 . 11 ARG HG2 H 1 @ @ . . . .
149 . 11 ARG HG3 H 1 @ @ . . . .
150 . 11 ARG HD2 H 1 @ @ . . . .
151 . 11 ARG HD3 H 1 @ @ . . . .
152 . 11 ARG HE H 1 @ @ . 1 . .
153 . 11 ARG HH11 H 1 @ @ . . . .
154 . 11 ARG HH12 H 1 @ @ . . . .
155 . 11 ARG HH21 H 1 @ @ . . . .
156 . 11 ARG HH22 H 1 @ @ . . . .
157 . 11 ARG C C 13 @ @ . 1 . .
158 . 11 ARG CA C 13 @ @ . 1 . .
159 . 11 ARG CB C 13 @ @ . 1 . .
160 . 11 ARG CG C 13 @ @ . 1 . .
161 . 11 ARG CD C 13 @ @ . 1 . .
162 . 11 ARG CZ C 13 @ @ . 1 . .
163 . 11 ARG N N 15 @ @ . 1 . .
164 . 11 ARG NE N 15 @ @ . 1 . .
165 . 11 ARG NH1 N 15 @ @ . . . .
166 . 11 ARG NH2 N 15 @ @ . . . .
167 . 12 GLU H H 1 @ @ . 1 . .
168 . 12 GLU HA H 1 @ @ . 1 . .
169 . 12 GLU HB2 H 1 @ @ . . . .
170 . 12 GLU HB3 H 1 @ @ . . . .
171 . 12 GLU HG2 H 1 @ @ . . . .
172 . 12 GLU HG3 H 1 @ @ . . . .
173 . 12 GLU HE2 H 1 @ @ . 1 . .
174 . 12 GLU C C 13 @ @ . 1 . .
175 . 12 GLU CA C 13 @ @ . 1 . .
176 . 12 GLU CB C 13 @ @ . 1 . .
177 . 12 GLU CG C 13 @ @ . 1 . .
178 . 12 GLU CD C 13 @ @ . 1 . .
179 . 12 GLU N N 15 @ @ . 1 . .
180 . 13 SER H H 1 @ @ . 1 . .
181 . 13 SER HA H 1 @ @ . 1 . .
182 . 13 SER HB2 H 1 @ @ . . . .
183 . 13 SER HB3 H 1 @ @ . . . .
184 . 13 SER HG H 1 @ @ . 1 . .
185 . 13 SER C C 13 @ @ . 1 . .
186 . 13 SER CA C 13 @ @ . 1 . .
187 . 13 SER CB C 13 @ @ . 1 . .
188 . 13 SER N N 15 @ @ . 1 . .
189 . 14 TRP H H 1 @ @ . 1 . .
190 . 14 TRP HA H 1 @ @ . 1 . .
191 . 14 TRP HB2 H 1 @ @ . . . .
192 . 14 TRP HB3 H 1 @ @ . . . .
193 . 14 TRP HD1 H 1 @ @ . 1 . .
194 . 14 TRP HE1 H 1 @ @ . 1 . .
195 . 14 TRP HE3 H 1 @ @ . 1 . .
196 . 14 TRP HZ2 H 1 @ @ . 1 . .
197 . 14 TRP HZ3 H 1 @ @ . 1 . .
198 . 14 TRP HH2 H 1 @ @ . 1 . .
199 . 14 TRP C C 13 @ @ . 1 . .
200 . 14 TRP CA C 13 @ @ . 1 . .
201 . 14 TRP CB C 13 @ @ . 1 . .
202 . 14 TRP CG C 13 @ @ . 1 . .
203 . 14 TRP CD1 C 13 @ @ . 1 . .
204 . 14 TRP CD2 C 13 @ @ . 1 . .
205 . 14 TRP CE2 C 13 @ @ . 1 . .
206 . 14 TRP CE3 C 13 @ @ . 1 . .
207 . 14 TRP CZ2 C 13 @ @ . 1 . .
208 . 14 TRP CZ3 C 13 @ @ . 1 . .
209 . 14 TRP CH2 C 13 @ @ . 1 . .
210 . 14 TRP N N 15 @ @ . 1 . .
211 . 14 TRP NE1 N 15 @ @ . 1 . .
212 . 15 GLN H H 1 @ @ . 1 . .
213 . 15 GLN HA H 1 @ @ . 1 . .
214 . 15 GLN HB2 H 1 @ @ . . . .
215 . 15 GLN HB3 H 1 @ @ . . . .
216 . 15 GLN HG2 H 1 @ @ . . . .
217 . 15 GLN HG3 H 1 @ @ . . . .
218 . 15 GLN HE21 H 1 @ @ . . . .
219 . 15 GLN HE22 H 1 @ @ . . . .
220 . 15 GLN C C 13 @ @ . 1 . .
221 . 15 GLN CA C 13 @ @ . 1 . .
222 . 15 GLN CB C 13 @ @ . 1 . .
223 . 15 GLN CG C 13 @ @ . 1 . .
224 . 15 GLN CD C 13 @ @ . 1 . .
225 . 15 GLN N N 15 @ @ . 1 . .
226 . 15 GLN NE2 N 15 @ @ . 1 . .
227 . 16 ALA H H 1 @ @ . 1 . .
228 . 16 ALA HA H 1 @ @ . 1 . .
229 . 16 ALA MB H 1 @ @ . 1 . .
230 . 16 ALA C C 13 @ @ . 1 . .
231 . 16 ALA CA C 13 @ @ . 1 . .
232 . 16 ALA CB C 13 @ @ . 1 . .
233 . 16 ALA N N 15 @ @ . 1 . .
234 . 17 LYS H H 1 @ @ . 1 . .
235 . 17 LYS HA H 1 @ @ . 1 . .
236 . 17 LYS HB2 H 1 @ @ . . . .
237 . 17 LYS HB3 H 1 @ @ . . . .
238 . 17 LYS HG2 H 1 @ @ . . . .
239 . 17 LYS HG3 H 1 @ @ . . . .
240 . 17 LYS HD2 H 1 @ @ . . . .
241 . 17 LYS HD3 H 1 @ @ . . . .
242 . 17 LYS HE2 H 1 @ @ . . . .
243 . 17 LYS HE3 H 1 @ @ . . . .
244 . 17 LYS QZ H 1 @ @ . 1 . .
245 . 17 LYS C C 13 @ @ . 1 . .
246 . 17 LYS CA C 13 @ @ . 1 . .
247 . 17 LYS CB C 13 @ @ . 1 . .
248 . 17 LYS CG C 13 @ @ . 1 . .
249 . 17 LYS CD C 13 @ @ . 1 . .
250 . 17 LYS CE C 13 @ @ . 1 . .
251 . 17 LYS N N 15 @ @ . 1 . .
252 . 17 LYS NZ N 15 @ @ . 1 . .
253 . 18 CYS H H 1 @ @ . 1 . .
254 . 18 CYS HA H 1 @ @ . 1 . .
255 . 18 CYS HB2 H 1 @ @ . . . .
256 . 18 CYS HB3 H 1 @ @ . . . .
257 . 18 CYS HG H 1 @ @ . 1 . .
258 . 18 CYS C C 13 @ @ . 1 . .
259 . 18 CYS CA C 13 @ @ . 1 . .
260 . 18 CYS CB C 13 @ @ . 1 . .
261 . 18 CYS N N 15 @ @ . 1 . .
262 . 19 LEU H H 1 @ @ . 1 . .
263 . 19 LEU HA H 1 @ @ . 1 . .
264 . 19 LEU HB2 H 1 @ @ . . . .
265 . 19 LEU HB3 H 1 @ @ . . . .
266 . 19 LEU HG H 1 @ @ . 1 . .
267 . 19 LEU MD1 H 1 @ @ . . . .
268 . 19 LEU MD2 H 1 @ @ . . . .
269 . 19 LEU C C 13 @ @ . 1 . .
270 . 19 LEU CA C 13 @ @ . 1 . .
271 . 19 LEU CB C 13 @ @ . 1 . .
272 . 19 LEU CG C 13 @ @ . 1 . .
273 . 19 LEU CD1 C 13 @ @ . . . .
274 . 19 LEU CD2 C 13 @ @ . . . .
275 . 19 LEU N N 15 @ @ . 1 . .
276 . 20 PRO HA H 1 @ @ . 1 . .
277 . 20 PRO HB2 H 1 @ @ . . . .
278 . 20 PRO HB3 H 1 @ @ . . . .
279 . 20 PRO HG2 H 1 @ @ . . . .
280 . 20 PRO HG3 H 1 @ @ . . . .
281 . 20 PRO HD2 H 1 @ @ . . . .
282 . 20 PRO HD3 H 1 @ @ . . . .
283 . 20 PRO C C 13 @ @ . 1 . .
284 . 20 PRO CA C 13 @ @ . 1 . .
285 . 20 PRO CB C 13 @ @ . 1 . .
286 . 20 PRO CG C 13 @ @ . 1 . .
287 . 20 PRO CD C 13 @ @ . 1 . .
288 . 20 PRO N N 15 @ @ . 1 . .
289 . 21 HIS H H 1 @ @ . 1 . .
290 . 21 HIS HA H 1 @ @ . 1 . .
291 . 21 HIS HB2 H 1 @ @ . . . .
292 . 21 HIS HB3 H 1 @ @ . . . .
293 . 21 HIS HD1 H 1 @ @ . 1 . .
294 . 21 HIS HD2 H 1 @ @ . 1 . .
295 . 21 HIS HE1 H 1 @ @ . 1 . .
296 . 21 HIS HE2 H 1 @ @ . 1 . .
297 . 21 HIS C C 13 @ @ . 1 . .
298 . 21 HIS CA C 13 @ @ . 1 . .
299 . 21 HIS CB C 13 @ @ . 1 . .
300 . 21 HIS CG C 13 @ @ . 1 . .
301 . 21 HIS CD2 C 13 @ @ . 1 . .
302 . 21 HIS CE1 C 13 @ @ . 1 . .
303 . 21 HIS N N 15 @ @ . 1 . .
304 . 21 HIS ND1 N 15 @ @ . 1 . .
305 . 21 HIS NE2 N 15 @ @ . 1 . .
306 . 22 ASN H H 1 @ @ . 1 . .
307 . 22 ASN HA H 1 @ @ . 1 . .
308 . 22 ASN HB2 H 1 @ @ . . . .
309 . 22 ASN HB3 H 1 @ @ . . . .
310 . 22 ASN HD21 H 1 @ @ . . . .
311 . 22 ASN HD22 H 1 @ @ . . . .
312 . 22 ASN C C 13 @ @ . 1 . .
313 . 22 ASN CA C 13 @ @ . 1 . .
314 . 22 ASN CB C 13 @ @ . 1 . .
315 . 22 ASN CG C 13 @ @ . 1 . .
316 . 22 ASN N N 15 @ @ . 1 . .
317 . 22 ASN ND2 N 15 @ @ . 1 . .
318 . 23 MET H H 1 @ @ . 1 . .
319 . 23 MET HA H 1 @ @ . 1 . .
320 . 23 MET HB2 H 1 @ @ . . . .
321 . 23 MET HB3 H 1 @ @ . . . .
322 . 23 MET HG2 H 1 @ @ . . . .
323 . 23 MET HG3 H 1 @ @ . . . .
324 . 23 MET ME H 1 @ @ . 1 . .
325 . 23 MET C C 13 @ @ . 1 . .
326 . 23 MET CA C 13 @ @ . 1 . .
327 . 23 MET CB C 13 @ @ . 1 . .
328 . 23 MET CG C 13 @ @ . 1 . .
329 . 23 MET CE C 13 @ @ . 1 . .
330 . 23 MET N N 15 @ @ . 1 . .
331 . 24 VAL H H 1 @ @ . 1 . .
332 . 24 VAL HA H 1 @ @ . 1 . .
333 . 24 VAL HB H 1 @ @ . 1 . .
334 . 24 VAL MG1 H 1 @ @ . . . .
335 . 24 VAL MG2 H 1 @ @ . . . .
336 . 24 VAL C C 13 @ @ . 1 . .
337 . 24 VAL CA C 13 @ @ . 1 . .
338 . 24 VAL CB C 13 @ @ . 1 . .
339 . 24 VAL CG1 C 13 @ @ . . . .
340 . 24 VAL CG2 C 13 @ @ . . . .
341 . 24 VAL N N 15 @ @ . 1 . .
342 . 25 ILE H H 1 @ @ . 1 . .
343 . 25 ILE HA H 1 @ @ . 1 . .
344 . 25 ILE HB H 1 @ @ . 1 . .
345 . 25 ILE HG12 H 1 @ @ . . . .
346 . 25 ILE HG13 H 1 @ @ . . . .
347 . 25 ILE MG H 1 @ @ . 1 . .
348 . 25 ILE MD H 1 @ @ . 1 . .
349 . 25 ILE C C 13 @ @ . 1 . .
350 . 25 ILE CA C 13 @ @ . 1 . .
351 . 25 ILE CB C 13 @ @ . 1 . .
352 . 25 ILE CG1 C 13 @ @ . 1 . .
353 . 25 ILE CG2 C 13 @ @ . 1 . .
354 . 25 ILE CD1 C 13 @ @ . 1 . .
355 . 25 ILE N N 15 @ @ . 1 . .
356 . 26 X . . . . . . . . .
357 . 27 SER H H 1 @ @ . 1 . .
358 . 27 SER HA H 1 @ @ . 1 . .
359 . 27 SER HB2 H 1 @ @ . . . .
360 . 27 SER HB3 H 1 @ @ . . . .
361 . 27 SER HG H 1 @ @ . 1 . .
362 . 27 SER C C 13 @ @ . 1 . .
363 . 27 SER CA C 13 @ @ . 1 . .
364 . 27 SER CB C 13 @ @ . 1 . .
365 . 27 SER N N 15 @ @ . 1 . .
366 . 28 ASP H H 1 @ @ . 1 . .
367 . 28 ASP HA H 1 @ @ . 1 . .
368 . 28 ASP HB2 H 1 @ @ . . . .
369 . 28 ASP HB3 H 1 @ @ . . . .
370 . 28 ASP HD2 H 1 @ @ . 1 . .
371 . 28 ASP C C 13 @ @ . 1 . .
372 . 28 ASP CA C 13 @ @ . 1 . .
373 . 28 ASP CB C 13 @ @ . 1 . .
374 . 28 ASP CG C 13 @ @ . 1 . .
375 . 28 ASP N N 15 @ @ . 1 . .
376 . 29 PHE H H 1 @ @ . 1 . .
377 . 29 PHE HA H 1 @ @ . 1 . .
378 . 29 PHE HB2 H 1 @ @ . . . .
379 . 29 PHE HB3 H 1 @ @ . . . .
380 . 29 PHE HD1 H 1 @ @ . . . .
381 . 29 PHE HD2 H 1 @ @ . . . .
382 . 29 PHE HE1 H 1 @ @ . . . .
383 . 29 PHE HE2 H 1 @ @ . . . .
384 . 29 PHE HZ H 1 @ @ . 1 . .
385 . 29 PHE C C 13 @ @ . 1 . .
386 . 29 PHE CA C 13 @ @ . 1 . .
387 . 29 PHE CB C 13 @ @ . 1 . .
388 . 29 PHE CG C 13 @ @ . 1 . .
389 . 29 PHE CD1 C 13 @ @ . . . .
390 . 29 PHE CD2 C 13 @ @ . . . .
391 . 29 PHE CE1 C 13 @ @ . . . .
392 . 29 PHE CE2 C 13 @ @ . . . .
393 . 29 PHE CZ C 13 @ @ . 1 . .
394 . 29 PHE N N 15 @ @ . 1 . .
stop_
# The following table is used to define sets of ambiguous Atom-shift
# assignments with ambiguity codes of 4 or 5 taken from the above list
# of assigned chemical shifts. Each set of ambiguous chemical shift
# assignments should be given a unique 'Set_ID'. As shown in the example
# below, the 'Set_ID' is given in the first column of the table and the
# 'Atom_chem_shift.ID' for the chemical shift assignment that is a
# member of the set is given in the second column (should have an
# ambiguity code of 4 or 5). In the example, the first set (Set_ID = 1)
# has two members with Atom_chem_shift.IDs 158 and 171). Each set
# indicates that the observed chemical shifts are related to the defined
# atoms, but have not been assigned uniquely to a specific atom in the
# set.
loop_
_Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID
_Ambiguous_atom_chem_shift.Atom_chem_shift_ID
#
# Set_ID Atom_chem_shift_ID
@ @
@ @
#
# ------------------------------------------
# Example: 1 158
# 1 171
# 2 234
# 2 257
stop_
