NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
|
|
602720 |
2rvq   |
11609 | cing | 1-original | 1 | STAR | chemical shift |
#
# 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 #NAME?ed to sequential values by BMRB.
#
#
# author residue sequence: PGMSGRGKQGGKARAKAKTRSSRAGLQFPVGRVHRLLRKGNYSERVGAGAPVYLAAVLEYTAEILELAGNAARDNKKTRIIPRHLQLAIRNDEELNKLLGRVTIAQGGVLPNIQAVLLPKKTESHHKAKGK
# residue sequence for the table: PGMSGRGKQGGKARAKAKTRSSRAGLQFPVGRVHRLLRKGNYSERVGAGAPVYLAAVLEYLTAEILELAGNAARDNKKTRIIPRHLQLAIRNDEELNKLLGRVTIAQGGVLPNIQAVLLPKKTESHHKAKGK
#
###################################################################
# 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 HD1 1, 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 . -2 PRO C C 13 177.548 0.276 . 1 . .
2 . -2 PRO CA C 13 62.993 0.986 . 1 . .
3 . -2 PRO CB C 13 31.406 0.986 . 1 . .
4 . -1 GLY H H 1 8.541 0.012 . 1 . .
5 . -1 GLY C C 13 174.366 0.276 . 1 . .
6 . -1 GLY CA C 13 44.828 0.986 . 1 . .
7 . -1 GLY N N 15 110.514 0.188 . 1 . .
8 . 0 MET H H 1 8.260 0.012 . 1 . .
9 . 0 MET C C 13 176.730 0.276 . 1 . .
10 . 0 MET CA C 13 55.138 0.986 . 1 . .
11 . 0 MET CB C 13 31.934 0.986 . 1 . .
12 . 0 MET N N 15 120.866 0.188 . 1 . .
13 . 1 SER H H 1 8.386 0.012 . 1 . .
14 . 1 SER C C 13 175.203 0.276 . 1 . .
15 . 1 SER CA C 13 58.292 0.986 . 1 . .
16 . 1 SER CB C 13 63.375 0.986 . 1 . .
17 . 1 SER N N 15 117.729 0.188 . 1 . .
18 . 2 GLY H H 1 8.401 0.012 . 1 . .
19 . 2 GLY C C 13 174.362 0.276 . 1 . .
20 . 2 GLY CA C 13 44.920 0.986 . 1 . .
21 . 2 GLY N N 15 111.579 0.188 . 1 . .
22 . 3 ARG H H 1 8.152 0.012 . 1 . .
23 . 3 ARG C C 13 177.127 0.276 . 1 . .
24 . 3 ARG CA C 13 56.112 0.986 . 1 . .
25 . 3 ARG CB C 13 29.588 0.986 . 1 . .
26 . 3 ARG N N 15 121.108 0.188 . 1 . .
27 . 4 GLY H H 1 8.420 0.012 . 1 . .
28 . 4 GLY C C 13 174.344 0.276 . 1 . .
29 . 4 GLY CA C 13 44.780 0.986 . 1 . .
30 . 4 GLY N N 15 110.586 0.188 . 1 . .
31 . 5 LYS H H 1 8.206 0.012 . 1 . .
32 . 5 LYS C C 13 177.046 0.276 . 1 . .
33 . 5 LYS CA C 13 56.070 0.986 . 1 . .
34 . 5 LYS CB C 13 31.836 0.986 . 1 . .
35 . 5 LYS N N 15 121.771 0.188 . 1 . .
36 . 6 GLN H H 1 8.469 0.012 . 1 . .
37 . 6 GLN C C 13 176.702 0.276 . 1 . .
38 . 6 GLN CA C 13 55.728 0.986 . 1 . .
39 . 6 GLN CB C 13 28.451 0.986 . 1 . .
40 . 6 GLN N N 15 122.070 0.188 . 1 . .
41 . 7 GLY H H 1 8.405 0.012 . 1 . .
42 . 7 GLY C C 13 174.791 0.276 . 1 . .
43 . 7 GLY CA C 13 44.870 0.986 . 1 . .
44 . 7 GLY N N 15 110.951 0.188 . 1 . .
45 . 8 GLY H H 1 8.250 0.012 . 1 . .
46 . 8 GLY C C 13 174.375 0.276 . 1 . .
47 . 8 GLY CA C 13 44.826 0.986 . 1 . .
48 . 8 GLY N N 15 109.623 0.188 . 1 . .
49 . 9 LYS H H 1 8.167 0.012 . 1 . .
50 . 9 LYS C C 13 176.720 0.276 . 1 . .
51 . 9 LYS CA C 13 55.941 0.986 . 1 . .
52 . 9 LYS CB C 13 31.935 0.986 . 1 . .
53 . 9 LYS N N 15 121.833 0.188 . 1 . .
54 . 10 ALA H H 1 8.268 0.012 . 1 . .
55 . 10 ALA C C 13 177.981 0.276 . 1 . .
56 . 10 ALA CA C 13 52.197 0.986 . 1 . .
57 . 10 ALA CB C 13 18.246 0.986 . 1 . .
58 . 10 ALA N N 15 125.795 0.188 . 1 . .
59 . 11 ARG H H 1 8.243 0.012 . 1 . .
60 . 11 ARG C C 13 176.419 0.276 . 1 . .
61 . 11 ARG CA C 13 55.908 0.986 . 1 . .
62 . 11 ARG CB C 13 29.721 0.986 . 1 . .
63 . 11 ARG N N 15 121.476 0.188 . 1 . .
64 . 12 ALA H H 1 8.250 0.012 . 1 . .
65 . 12 ALA C C 13 177.911 0.276 . 1 . .
66 . 12 ALA CA C 13 52.285 0.986 . 1 . .
67 . 12 ALA CB C 13 18.452 0.986 . 1 . .
68 . 12 ALA N N 15 126.109 0.188 . 1 . .
69 . 13 LYS H H 1 8.232 0.012 . 1 . .
70 . 13 LYS C C 13 176.582 0.276 . 1 . .
71 . 13 LYS CA C 13 55.991 0.986 . 1 . .
72 . 13 LYS CB C 13 31.928 0.986 . 1 . .
73 . 13 LYS N N 15 121.678 0.188 . 1 . .
74 . 14 ALA H H 1 8.260 0.012 . 1 . .
75 . 14 ALA C C 13 177.961 0.276 . 1 . .
76 . 14 ALA CA C 13 52.341 0.986 . 1 . .
77 . 14 ALA CB C 13 18.247 0.986 . 1 . .
78 . 14 ALA N N 15 126.109 0.188 . 1 . .
79 . 15 LYS H H 1 8.357 0.012 . 1 . .
80 . 15 LYS C C 13 177.070 0.276 . 1 . .
81 . 15 LYS CA C 13 55.940 0.986 . 1 . .
82 . 15 LYS CB C 13 31.942 0.986 . 1 . .
83 . 15 LYS N N 15 121.953 0.188 . 1 . .
84 . 16 THR H H 1 8.187 0.012 . 1 . .
85 . 16 THR C C 13 175.066 0.276 . 1 . .
86 . 16 THR CA C 13 61.181 0.986 . 1 . .
87 . 16 THR CB C 13 70.047 0.986 . 1 . .
88 . 16 THR N N 15 115.629 0.188 . 1 . .
89 . 17 ARG H H 1 8.560 0.012 . 1 . .
90 . 17 ARG C C 13 176.935 0.276 . 1 . .
91 . 17 ARG CA C 13 57.238 0.986 . 1 . .
92 . 17 ARG CB C 13 29.948 0.986 . 1 . .
93 . 17 ARG N N 15 123.906 0.188 . 1 . .
94 . 18 SER H H 1 8.399 0.012 . 1 . .
95 . 18 SER C C 13 175.243 0.276 . 1 . .
96 . 18 SER CA C 13 59.346 0.986 . 1 . .
97 . 18 SER N N 15 117.119 0.188 . 1 . .
98 . 19 SER H H 1 8.333 0.012 . 1 . .
99 . 19 SER C C 13 174.726 0.276 . 1 . .
100 . 19 SER CA C 13 58.596 0.986 . 1 . .
101 . 19 SER CB C 13 63.326 0.986 . 1 . .
102 . 19 SER N N 15 119.369 0.188 . 1 . .
103 . 20 ARG H H 1 8.294 0.012 . 1 . .
104 . 20 ARG C C 13 176.173 0.276 . 1 . .
105 . 20 ARG CA C 13 56.017 0.986 . 1 . .
106 . 20 ARG CB C 13 29.295 0.986 . 1 . .
107 . 20 ARG N N 15 123.565 0.188 . 1 . .
108 . 21 ALA H H 1 8.533 0.012 . 9 . .
109 . 21 ALA C C 13 177.031 0.276 . 9 . .
110 . 21 ALA CA C 13 52.054 0.986 . 9 . .
111 . 21 ALA CB C 13 19.159 0.986 . 9 . .
112 . 21 ALA N N 15 126.891 0.188 . 9 . .
113 . 22 GLY H H 1 7.974 0.012 . 1 . .
114 . 22 GLY C C 13 173.899 0.276 . 1 . .
115 . 22 GLY CA C 13 44.749 0.986 . 1 . .
116 . 22 GLY N N 15 107.868 0.188 . 1 . .
117 . 23 LEU H H 1 8.008 0.012 . 1 . .
118 . 23 LEU CA C 13 54.278 0.986 . 1 . .
119 . 23 LEU CB C 13 42.521 0.986 . 1 . .
120 . 23 LEU N N 15 121.117 0.188 . 1 . .
121 . 26 PRO C C 13 175.842 0.276 . 9 . .
122 . 27 VAL H H 1 8.203 0.012 . 1 . .
123 . 27 VAL C C 13 177.893 0.276 . 1 . .
124 . 27 VAL CA C 13 66.474 0.986 . 1 . .
125 . 27 VAL CB C 13 30.511 0.986 . 1 . .
126 . 27 VAL N N 15 128.793 0.188 . 1 . .
127 . 28 GLY H H 1 8.777 0.012 . 1 . .
128 . 28 GLY C C 13 177.137 0.276 . 1 . .
129 . 28 GLY CA C 13 46.751 0.986 . 1 . .
130 . 28 GLY N N 15 108.467 0.188 . 1 . .
131 . 29 ARG H H 1 7.288 0.012 . 1 . .
132 . 29 ARG C C 13 178.241 0.276 . 1 . .
133 . 29 ARG CA C 13 57.762 0.986 . 1 . .
134 . 29 ARG CB C 13 28.597 0.986 . 1 . .
135 . 29 ARG N N 15 122.181 0.188 . 1 . .
136 . 30 VAL H H 1 7.730 0.012 . 1 . .
137 . 30 VAL C C 13 177.500 0.276 . 1 . .
138 . 30 VAL CA C 13 66.896 0.986 . 1 . .
139 . 30 VAL CB C 13 29.965 0.986 . 1 . .
140 . 30 VAL N N 15 119.816 0.188 . 1 . .
141 . 31 HIS H H 1 8.714 0.012 . 1 . .
142 . 31 HIS C C 13 177.384 0.276 . 1 . .
143 . 31 HIS CA C 13 59.690 0.986 . 1 . .
144 . 31 HIS CB C 13 30.757 0.986 . 1 . .
145 . 31 HIS N N 15 120.545 0.188 . 1 . .
146 . 32 ARG H H 1 8.020 0.012 . 1 . .
147 . 32 ARG C C 13 179.027 0.276 . 1 . .
148 . 32 ARG CA C 13 59.828 0.986 . 1 . .
149 . 32 ARG CB C 13 28.990 0.986 . 1 . .
150 . 32 ARG N N 15 119.205 0.188 . 1 . .
151 . 33 LEU H H 1 8.379 0.012 . 1 . .
152 . 33 LEU C C 13 181.339 0.276 . 1 . .
153 . 33 LEU CA C 13 57.529 0.986 . 1 . .
154 . 33 LEU CB C 13 44.975 0.986 . 1 . .
155 . 33 LEU N N 15 120.346 0.188 . 1 . .
156 . 34 LEU H H 1 8.420 0.012 . 1 . .
157 . 34 LEU C C 13 178.942 0.276 . 1 . .
158 . 34 LEU CA C 13 57.388 0.986 . 1 . .
159 . 34 LEU CB C 13 41.876 0.986 . 1 . .
160 . 34 LEU N N 15 120.424 0.188 . 1 . .
161 . 35 ARG H H 1 7.995 0.012 . 1 . .
162 . 35 ARG C C 13 179.353 0.276 . 1 . .
163 . 35 ARG CA C 13 57.977 0.986 . 1 . .
164 . 35 ARG CB C 13 29.504 0.986 . 1 . .
165 . 35 ARG N N 15 118.672 0.188 . 1 . .
166 . 36 LYS C C 13 177.974 0.276 . 9 . .
167 . 37 GLY H H 1 7.577 0.012 . 1 . .
168 . 37 GLY C C 13 173.043 0.276 . 1 . .
169 . 37 GLY CA C 13 44.901 0.986 . 1 . .
170 . 37 GLY N N 15 104.641 0.188 . 1 . .
171 . 38 ASN H H 1 7.887 0.012 . 1 . .
172 . 38 ASN C C 13 174.920 0.276 . 1 . .
173 . 38 ASN CA C 13 53.639 0.986 . 1 . .
174 . 38 ASN CB C 13 36.192 0.986 . 1 . .
175 . 38 ASN N N 15 116.012 0.188 . 1 . .
176 . 39 TYR H H 1 7.789 0.012 . 1 . .
177 . 39 TYR C C 13 176.408 0.276 . 1 . .
178 . 39 TYR CA C 13 59.646 0.986 . 1 . .
179 . 39 TYR CB C 13 37.884 0.986 . 1 . .
180 . 39 TYR N N 15 117.496 0.188 . 1 . .
181 . 40 SER H H 1 8.008 0.012 . 1 . .
182 . 40 SER C C 13 173.319 0.276 . 1 . .
183 . 40 SER CA C 13 58.083 0.986 . 1 . .
184 . 40 SER CB C 13 62.960 0.986 . 1 . .
185 . 40 SER N N 15 112.299 0.188 . 1 . .
186 . 41 GLU H H 1 8.497 0.012 . 1 . .
187 . 41 GLU C C 13 177.268 0.276 . 1 . .
188 . 41 GLU CA C 13 58.674 0.986 . 1 . .
189 . 41 GLU CB C 13 29.429 0.986 . 1 . .
190 . 41 GLU N N 15 122.123 0.188 . 1 . .
191 . 42 ARG H H 1 8.081 0.012 . 1 . .
192 . 42 ARG C C 13 175.820 0.276 . 1 . .
193 . 42 ARG CA C 13 54.312 0.986 . 1 . .
194 . 42 ARG CB C 13 32.728 0.986 . 1 . .
195 . 42 ARG N N 15 115.955 0.188 . 1 . .
196 . 43 VAL H H 1 8.887 0.012 . 1 . .
197 . 43 VAL C C 13 175.906 0.276 . 1 . .
198 . 43 VAL CA C 13 60.932 0.986 . 1 . .
199 . 43 VAL CB C 13 33.492 0.986 . 1 . .
200 . 43 VAL N N 15 125.253 0.188 . 1 . .
201 . 44 GLY H H 1 9.091 0.012 . 1 . .
202 . 44 GLY C C 13 174.398 0.276 . 1 . .
203 . 44 GLY CA C 13 44.987 0.986 . 1 . .
204 . 44 GLY N N 15 116.725 0.188 . 1 . .
205 . 45 ALA H H 1 8.506 0.012 . 1 . .
206 . 45 ALA C C 13 179.204 0.276 . 1 . .
207 . 45 ALA CA C 13 54.755 0.986 . 1 . .
208 . 45 ALA CB C 13 18.026 0.986 . 1 . .
209 . 45 ALA N N 15 123.009 0.188 . 1 . .
210 . 46 GLY H H 1 8.609 0.012 . 1 . .
211 . 46 GLY C C 13 175.483 0.276 . 1 . .
212 . 46 GLY CA C 13 45.213 0.986 . 1 . .
213 . 46 GLY N N 15 105.477 0.188 . 1 . .
214 . 47 ALA H H 1 7.419 0.012 . 1 . .
215 . 47 ALA C C 13 175.270 0.276 . 1 . .
216 . 47 ALA CA C 13 56.116 0.986 . 1 . .
217 . 47 ALA CB C 13 15.207 0.986 . 1 . .
218 . 47 ALA N N 15 125.030 0.188 . 1 . .
219 . 48 PRO C C 13 177.331 0.276 . 1 . .
220 . 48 PRO CA C 13 64.927 0.986 . 1 . .
221 . 48 PRO CB C 13 31.181 0.986 . 1 . .
222 . 49 VAL H H 1 6.208 0.012 . 1 . .
223 . 49 VAL C C 13 176.149 0.276 . 1 . .
224 . 49 VAL CA C 13 65.027 0.986 . 1 . .
225 . 49 VAL CB C 13 30.379 0.986 . 1 . .
226 . 49 VAL N N 15 118.853 0.188 . 1 . .
227 . 50 TYR H H 1 7.879 0.012 . 1 . .
228 . 50 TYR C C 13 178.798 0.276 . 1 . .
229 . 50 TYR CA C 13 60.040 0.986 . 1 . .
230 . 50 TYR CB C 13 37.587 0.986 . 1 . .
231 . 50 TYR N N 15 120.690 0.188 . 1 . .
232 . 51 LEU H H 1 8.280 0.012 . 1 . .
233 . 51 LEU CA C 13 57.878 0.986 . 1 . .
234 . 51 LEU CB C 13 40.949 0.986 . 1 . .
235 . 51 LEU N N 15 116.102 0.188 . 1 . .
236 . 52 ALA H H 1 8.428 0.012 . 1 . .
237 . 52 ALA C C 13 178.463 0.276 . 1 . .
238 . 52 ALA CA C 13 55.480 0.986 . 1 . .
239 . 52 ALA CB C 13 17.182 0.986 . 1 . .
240 . 52 ALA N N 15 121.302 0.188 . 1 . .
241 . 53 ALA H H 1 7.777 0.012 . 1 . .
242 . 53 ALA C C 13 180.622 0.276 . 1 . .
243 . 53 ALA CA C 13 54.298 0.986 . 1 . .
244 . 53 ALA CB C 13 18.260 0.986 . 1 . .
245 . 53 ALA N N 15 119.188 0.188 . 1 . .
246 . 54 VAL H H 1 7.868 0.012 . 1 . .
247 . 54 VAL C C 13 177.276 0.276 . 1 . .
248 . 54 VAL CA C 13 67.111 0.986 . 1 . .
249 . 54 VAL CB C 13 30.870 0.986 . 1 . .
250 . 54 VAL N N 15 120.523 0.188 . 1 . .
251 . 55 LEU H H 1 8.242 0.012 . 1 . .
252 . 55 LEU C C 13 179.483 0.276 . 1 . .
253 . 55 LEU CA C 13 57.427 0.986 . 1 . .
254 . 55 LEU CB C 13 40.123 0.986 . 1 . .
255 . 55 LEU N N 15 118.799 0.188 . 1 . .
256 . 56 GLU H H 1 8.086 0.012 . 1 . .
257 . 56 GLU C C 13 176.877 0.276 . 1 . .
258 . 56 GLU CA C 13 59.786 0.986 . 1 . .
259 . 56 GLU CB C 13 28.544 0.986 . 1 . .
260 . 56 GLU N N 15 123.212 0.188 . 1 . .
261 . 57 TYR H H 1 7.849 0.012 . 1 . .
262 . 57 TYR C C 13 176.870 0.276 . 1 . .
263 . 57 TYR CA C 13 60.358 0.986 . 1 . .
264 . 57 TYR CB C 13 37.260 0.986 . 1 . .
265 . 57 TYR N N 15 119.949 0.188 . 1 . .
266 . 58 LEU H H 1 8.019 0.012 . 1 . .
267 . 58 LEU C C 13 178.128 0.276 . 1 . .
268 . 58 LEU CA C 13 57.266 0.986 . 1 . .
269 . 58 LEU CB C 13 40.969 0.986 . 1 . .
270 . 58 LEU N N 15 117.869 0.188 . 1 . .
271 . 59 THR H H 1 7.747 0.012 . 9 . .
272 . 59 THR C C 13 176.685 0.276 . 9 . .
273 . 59 THR CA C 13 61.930 0.986 . 9 . .
274 . 59 THR CB C 13 69.403 0.986 . 9 . .
275 . 59 THR N N 15 115.836 0.188 . 9 . .
276 . 60 ALA H H 1 8.395 0.012 . 1 . .
277 . 60 ALA C C 13 179.274 0.276 . 1 . .
278 . 60 ALA CA C 13 55.618 0.986 . 1 . .
279 . 60 ALA CB C 13 16.692 0.986 . 1 . .
280 . 60 ALA N N 15 124.065 0.188 . 1 . .
281 . 61 GLU H H 1 7.972 0.012 . 1 . .
282 . 61 GLU C C 13 178.639 0.276 . 1 . .
283 . 61 GLU CA C 13 58.703 0.986 . 1 . .
284 . 61 GLU CB C 13 27.683 0.986 . 1 . .
285 . 61 GLU N N 15 119.968 0.188 . 1 . .
286 . 62 ILE H H 1 7.947 0.012 . 1 . .
287 . 62 ILE C C 13 178.318 0.276 . 1 . .
288 . 62 ILE CA C 13 65.329 0.986 . 1 . .
289 . 62 ILE CB C 13 37.944 0.986 . 1 . .
290 . 62 ILE N N 15 117.922 0.188 . 1 . .
291 . 63 LEU H H 1 8.409 0.012 . 1 . .
292 . 63 LEU C C 13 180.247 0.276 . 1 . .
293 . 63 LEU CA C 13 57.487 0.986 . 1 . .
294 . 63 LEU CB C 13 41.087 0.986 . 1 . .
295 . 63 LEU N N 15 117.178 0.188 . 1 . .
296 . 64 GLU H H 1 9.022 0.012 . 1 . .
297 . 64 GLU C C 13 180.054 0.276 . 1 . .
298 . 64 GLU CA C 13 59.142 0.986 . 1 . .
299 . 64 GLU CB C 13 27.852 0.986 . 1 . .
300 . 64 GLU N N 15 123.522 0.188 . 1 . .
301 . 65 LEU H H 1 7.633 0.012 . 1 . .
302 . 65 LEU C C 13 180.923 0.276 . 1 . .
303 . 65 LEU CA C 13 57.804 0.986 . 1 . .
304 . 65 LEU CB C 13 41.068 0.986 . 1 . .
305 . 65 LEU N N 15 119.960 0.188 . 1 . .
306 . 66 ALA H H 1 9.392 0.012 . 1 . .
307 . 66 ALA C C 13 179.625 0.276 . 1 . .
308 . 66 ALA CA C 13 54.655 0.986 . 1 . .
309 . 66 ALA CB C 13 18.109 0.986 . 1 . .
310 . 66 ALA N N 15 125.043 0.188 . 1 . .
311 . 67 GLY H H 1 8.791 0.012 . 1 . .
312 . 67 GLY C C 13 175.601 0.276 . 1 . .
313 . 67 GLY CA C 13 45.217 0.986 . 1 . .
314 . 67 GLY N N 15 105.671 0.188 . 1 . .
315 . 68 ASN H H 1 7.611 0.012 . 1 . .
316 . 68 ASN C C 13 176.754 0.276 . 1 . .
317 . 68 ASN CA C 13 55.055 0.986 . 1 . .
318 . 68 ASN CB C 13 36.222 0.986 . 1 . .
319 . 68 ASN N N 15 123.911 0.188 . 1 . .
320 . 69 ALA H H 1 7.445 0.012 . 1 . .
321 . 69 ALA C C 13 180.098 0.276 . 1 . .
322 . 69 ALA CA C 13 54.563 0.986 . 1 . .
323 . 69 ALA CB C 13 16.312 0.986 . 1 . .
324 . 69 ALA N N 15 123.546 0.188 . 1 . .
325 . 70 ALA H H 1 7.671 0.012 . 1 . .
326 . 70 ALA C C 13 179.137 0.276 . 1 . .
327 . 70 ALA CA C 13 54.654 0.986 . 1 . .
328 . 70 ALA CB C 13 16.215 0.986 . 1 . .
329 . 70 ALA N N 15 122.731 0.188 . 1 . .
330 . 71 ARG H H 1 7.663 0.012 . 1 . .
331 . 71 ARG C C 13 181.378 0.276 . 1 . .
332 . 71 ARG CA C 13 58.589 0.986 . 1 . .
333 . 71 ARG CB C 13 28.208 0.986 . 1 . .
334 . 71 ARG N N 15 119.852 0.188 . 1 . .
335 . 72 ASP H H 1 8.491 0.012 . 1 . .
336 . 72 ASP C C 13 176.776 0.276 . 1 . .
337 . 72 ASP CA C 13 56.630 0.986 . 1 . .
338 . 72 ASP CB C 13 39.373 0.986 . 1 . .
339 . 72 ASP N N 15 123.159 0.188 . 1 . .
340 . 73 ASN H H 1 7.327 0.012 . 1 . .
341 . 73 ASN C C 13 173.256 0.276 . 1 . .
342 . 73 ASN CA C 13 52.406 0.986 . 1 . .
343 . 73 ASN CB C 13 40.015 0.986 . 1 . .
344 . 73 ASN N N 15 117.520 0.188 . 1 . .
345 . 74 LYS H H 1 8.086 0.012 . 1 . .
346 . 74 LYS C C 13 175.490 0.276 . 1 . .
347 . 74 LYS CA C 13 56.625 0.986 . 1 . .
348 . 74 LYS CB C 13 27.668 0.986 . 1 . .
349 . 74 LYS N N 15 115.855 0.188 . 1 . .
350 . 75 LYS H H 1 8.145 0.012 . 1 . .
351 . 75 LYS C C 13 177.098 0.276 . 1 . .
352 . 75 LYS CA C 13 52.610 0.986 . 1 . .
353 . 75 LYS CB C 13 33.365 0.986 . 1 . .
354 . 75 LYS N N 15 117.369 0.188 . 1 . .
355 . 76 THR H H 1 8.498 0.012 . 1 . .
356 . 76 THR C C 13 173.532 0.276 . 1 . .
357 . 76 THR CA C 13 60.981 0.986 . 1 . .
358 . 76 THR CB C 13 68.850 0.986 . 1 . .
359 . 76 THR N N 15 110.241 0.188 . 1 . .
360 . 77 ARG H H 1 7.044 0.012 . 1 . .
361 . 77 ARG C C 13 173.962 0.276 . 1 . .
362 . 77 ARG CA C 13 54.241 0.986 . 1 . .
363 . 77 ARG CB C 13 32.387 0.986 . 1 . .
364 . 77 ARG N N 15 119.808 0.188 . 1 . .
365 . 78 ILE H H 1 8.477 0.012 . 1 . .
366 . 78 ILE C C 13 174.927 0.276 . 1 . .
367 . 78 ILE CA C 13 61.014 0.986 . 1 . .
368 . 78 ILE CB C 13 38.908 0.986 . 1 . .
369 . 78 ILE N N 15 125.251 0.188 . 1 . .
370 . 79 ILE H H 1 8.905 0.012 . 1 . .
371 . 79 ILE C C 13 176.042 0.276 . 1 . .
372 . 79 ILE CA C 13 59.030 0.986 . 1 . .
373 . 79 ILE CB C 13 35.867 0.986 . 1 . .
374 . 79 ILE N N 15 125.270 0.188 . 1 . .
375 . 80 PRO C C 13 177.536 0.276 . 1 . .
376 . 80 PRO CA C 13 67.446 0.986 . 1 . .
377 . 80 PRO CB C 13 30.797 0.986 . 1 . .
378 . 81 ARG H H 1 8.401 0.012 . 1 . .
379 . 81 ARG C C 13 177.710 0.276 . 1 . .
380 . 81 ARG CA C 13 58.624 0.986 . 1 . .
381 . 81 ARG CB C 13 28.946 0.986 . 1 . .
382 . 81 ARG N N 15 116.632 0.188 . 1 . .
383 . 82 HIS H H 1 7.324 0.012 . 1 . .
384 . 82 HIS C C 13 178.505 0.276 . 1 . .
385 . 82 HIS CA C 13 58.066 0.986 . 1 . .
386 . 82 HIS CB C 13 31.481 0.986 . 1 . .
387 . 82 HIS N N 15 118.310 0.188 . 1 . .
388 . 83 LEU H H 1 7.075 0.012 . 1 . .
389 . 83 LEU C C 13 177.559 0.276 . 1 . .
390 . 83 LEU CA C 13 57.620 0.986 . 1 . .
391 . 83 LEU CB C 13 40.981 0.986 . 1 . .
392 . 83 LEU N N 15 117.458 0.188 . 1 . .
393 . 84 GLN H H 1 8.056 0.012 . 1 . .
394 . 84 GLN C C 13 178.568 0.276 . 1 . .
395 . 84 GLN CA C 13 58.588 0.986 . 1 . .
396 . 84 GLN CB C 13 27.863 0.986 . 1 . .
397 . 84 GLN N N 15 117.079 0.188 . 1 . .
398 . 85 LEU H H 1 8.139 0.012 . 1 . .
399 . 85 LEU C C 13 178.267 0.276 . 1 . .
400 . 85 LEU CA C 13 57.391 0.986 . 1 . .
401 . 85 LEU CB C 13 41.359 0.986 . 1 . .
402 . 85 LEU N N 15 119.991 0.188 . 1 . .
403 . 86 ALA H H 1 7.753 0.012 . 1 . .
404 . 86 ALA C C 13 179.260 0.276 . 1 . .
405 . 86 ALA CA C 13 53.980 0.986 . 1 . .
406 . 86 ALA CB C 13 17.240 0.986 . 1 . .
407 . 86 ALA N N 15 120.134 0.188 . 1 . .
408 . 87 ILE H H 1 7.583 0.012 . 1 . .
409 . 87 ILE C C 13 176.528 0.276 . 1 . .
410 . 87 ILE CA C 13 63.271 0.986 . 1 . .
411 . 87 ILE CB C 13 36.870 0.986 . 1 . .
412 . 87 ILE N N 15 114.223 0.188 . 1 . .
413 . 88 ARG H H 1 7.832 0.012 . 1 . .
414 . 88 ARG C C 13 178.599 0.276 . 1 . .
415 . 88 ARG CA C 13 57.934 0.986 . 1 . .
416 . 88 ARG CB C 13 29.451 0.986 . 1 . .
417 . 88 ARG N N 15 115.318 0.188 . 1 . .
418 . 89 ASN H H 1 7.672 0.012 . 1 . .
419 . 89 ASN C C 13 173.898 0.276 . 1 . .
420 . 89 ASN CA C 13 53.550 0.986 . 1 . .
421 . 89 ASN CB C 13 37.979 0.986 . 1 . .
422 . 89 ASN N N 15 113.713 0.188 . 1 . .
423 . 90 ASP H H 1 7.286 0.012 . 1 . .
424 . 90 ASP C C 13 174.119 0.276 . 1 . .
425 . 90 ASP CA C 13 52.848 0.986 . 1 . .
426 . 90 ASP CB C 13 43.732 0.986 . 1 . .
427 . 90 ASP N N 15 122.817 0.188 . 1 . .
428 . 91 GLU H H 1 8.845 0.012 . 1 . .
429 . 91 GLU C C 13 179.207 0.276 . 1 . .
430 . 91 GLU CA C 13 59.805 0.986 . 1 . .
431 . 91 GLU CB C 13 28.897 0.986 . 1 . .
432 . 91 GLU N N 15 126.796 0.188 . 1 . .
433 . 92 GLU H H 1 8.101 0.012 . 1 . .
434 . 92 GLU C C 13 178.999 0.276 . 1 . .
435 . 92 GLU CA C 13 60.221 0.986 . 1 . .
436 . 92 GLU CB C 13 28.038 0.986 . 1 . .
437 . 92 GLU N N 15 118.126 0.188 . 1 . .
438 . 93 LEU H H 1 9.176 0.012 . 1 . .
439 . 93 LEU C C 13 179.343 0.276 . 1 . .
440 . 93 LEU CA C 13 57.782 0.986 . 1 . .
441 . 93 LEU CB C 13 40.665 0.986 . 1 . .
442 . 93 LEU N N 15 121.546 0.188 . 1 . .
443 . 94 ASN H H 1 9.002 0.012 . 1 . .
444 . 94 ASN C C 13 179.225 0.276 . 1 . .
445 . 94 ASN CA C 13 56.791 0.986 . 1 . .
446 . 94 ASN CB C 13 38.214 0.986 . 1 . .
447 . 94 ASN N N 15 119.638 0.188 . 1 . .
448 . 95 LYS H H 1 7.552 0.012 . 1 . .
449 . 95 LYS C C 13 178.581 0.276 . 1 . .
450 . 95 LYS CA C 13 58.582 0.986 . 1 . .
451 . 95 LYS CB C 13 31.485 0.986 . 1 . .
452 . 95 LYS N N 15 120.110 0.188 . 1 . .
453 . 96 LEU H H 1 7.863 0.012 . 1 . .
454 . 96 LEU C C 13 178.021 0.276 . 1 . .
455 . 96 LEU CA C 13 57.222 0.986 . 1 . .
456 . 96 LEU CB C 13 42.553 0.986 . 1 . .
457 . 96 LEU N N 15 119.451 0.188 . 1 . .
458 . 97 LEU H H 1 8.664 0.012 . 1 . .
459 . 97 LEU C C 13 178.353 0.276 . 1 . .
460 . 97 LEU CA C 13 54.547 0.986 . 1 . .
461 . 97 LEU CB C 13 42.093 0.986 . 1 . .
462 . 97 LEU N N 15 116.347 0.188 . 1 . .
463 . 98 GLY H H 1 8.008 0.012 . 1 . .
464 . 98 GLY C C 13 174.487 0.276 . 1 . .
465 . 98 GLY CA C 13 46.217 0.986 . 1 . .
466 . 98 GLY N N 15 110.330 0.188 . 1 . .
467 . 99 ARG H H 1 8.137 0.012 . 1 . .
468 . 99 ARG C C 13 176.979 0.276 . 1 . .
469 . 99 ARG CA C 13 55.842 0.986 . 1 . .
470 . 99 ARG CB C 13 29.066 0.986 . 1 . .
471 . 99 ARG N N 15 118.932 0.188 . 1 . .
472 . 100 VAL H H 1 7.803 0.012 . 1 . .
473 . 100 VAL C C 13 176.342 0.276 . 1 . .
474 . 100 VAL CA C 13 62.460 0.986 . 1 . .
475 . 100 VAL CB C 13 31.465 0.986 . 1 . .
476 . 100 VAL N N 15 121.709 0.188 . 1 . .
477 . 101 THR H H 1 8.297 0.012 . 1 . .
478 . 101 THR C C 13 174.665 0.276 . 1 . .
479 . 101 THR CA C 13 62.258 0.986 . 1 . .
480 . 101 THR CB C 13 69.238 0.986 . 1 . .
481 . 101 THR N N 15 120.665 0.188 . 1 . .
482 . 102 ILE H H 1 8.224 0.012 . 1 . .
483 . 102 ILE C C 13 176.038 0.276 . 1 . .
484 . 102 ILE CA C 13 60.908 0.986 . 1 . .
485 . 102 ILE CB C 13 37.831 0.986 . 1 . .
486 . 102 ILE N N 15 124.483 0.188 . 1 . .
487 . 103 ALA H H 1 8.226 0.012 . 1 . .
488 . 103 ALA C C 13 177.640 0.276 . 1 . .
489 . 103 ALA CA C 13 52.210 0.986 . 1 . .
490 . 103 ALA CB C 13 18.202 0.986 . 1 . .
491 . 103 ALA N N 15 127.819 0.188 . 1 . .
492 . 104 GLN H H 1 8.278 0.012 . 1 . .
493 . 104 GLN C C 13 176.582 0.276 . 1 . .
494 . 104 GLN CA C 13 55.616 0.986 . 1 . .
495 . 104 GLN CB C 13 28.488 0.986 . 1 . .
496 . 104 GLN N N 15 120.115 0.188 . 1 . .
497 . 105 GLY H H 1 8.338 0.012 . 1 . .
498 . 105 GLY C C 13 174.505 0.276 . 1 . .
499 . 105 GLY CA C 13 44.847 0.986 . 1 . .
500 . 105 GLY N N 15 110.414 0.188 . 1 . .
501 . 106 GLY H H 1 8.187 0.012 . 1 . .
502 . 106 GLY C C 13 173.790 0.276 . 1 . .
503 . 106 GLY CA C 13 44.695 0.986 . 1 . .
504 . 106 GLY N N 15 109.448 0.188 . 1 . .
505 . 107 VAL H H 1 7.950 0.012 . 1 . .
506 . 107 VAL C C 13 176.175 0.276 . 1 . .
507 . 107 VAL CA C 13 61.588 0.986 . 1 . .
508 . 107 VAL CB C 13 31.898 0.986 . 1 . .
509 . 107 VAL N N 15 119.639 0.188 . 1 . .
510 . 108 LEU H H 1 8.336 0.012 . 1 . .
511 . 108 LEU C C 13 175.209 0.276 . 1 . .
512 . 108 LEU CA C 13 52.603 0.986 . 1 . .
513 . 108 LEU CB C 13 40.610 0.986 . 1 . .
514 . 108 LEU N N 15 128.029 0.188 . 1 . .
515 . 109 PRO C C 13 176.579 0.276 . 1 . .
516 . 109 PRO CA C 13 62.670 0.986 . 1 . .
517 . 109 PRO CB C 13 31.163 0.986 . 1 . .
518 . 110 ASN H H 1 8.416 0.012 . 1 . .
519 . 110 ASN C C 13 175.343 0.276 . 1 . .
520 . 110 ASN CA C 13 52.815 0.986 . 1 . .
521 . 110 ASN CB C 13 37.977 0.986 . 1 . .
522 . 110 ASN N N 15 119.399 0.188 . 1 . .
523 . 111 ILE H H 1 8.064 0.012 . 1 . .
524 . 111 ILE C C 13 176.221 0.276 . 1 . .
525 . 111 ILE CA C 13 60.782 0.986 . 1 . .
526 . 111 ILE CB C 13 37.730 0.986 . 1 . .
527 . 111 ILE N N 15 122.054 0.188 . 1 . .
528 . 112 GLN H H 1 8.332 0.012 . 1 . .
529 . 112 GLN C C 13 175.640 0.276 . 1 . .
530 . 112 GLN CA C 13 55.394 0.986 . 1 . .
531 . 112 GLN CB C 13 28.486 0.986 . 1 . .
532 . 112 GLN N N 15 124.688 0.188 . 1 . .
533 . 113 ALA H H 1 8.210 0.012 . 1 . .
534 . 113 ALA C C 13 177.612 0.276 . 1 . .
535 . 113 ALA CA C 13 52.189 0.986 . 1 . .
536 . 113 ALA CB C 13 18.286 0.986 . 1 . .
537 . 113 ALA N N 15 126.206 0.188 . 1 . .
538 . 114 VAL H H 1 8.012 0.012 . 1 . .
539 . 114 VAL C C 13 175.890 0.276 . 1 . .
540 . 114 VAL CA C 13 61.935 0.986 . 1 . .
541 . 114 VAL CB C 13 31.760 0.986 . 1 . .
542 . 114 VAL N N 15 120.270 0.188 . 1 . .
543 . 115 LEU H H 1 8.214 0.012 . 1 . .
544 . 115 LEU C C 13 176.724 0.276 . 1 . .
545 . 115 LEU CA C 13 54.339 0.986 . 1 . .
546 . 115 LEU CB C 13 41.256 0.986 . 1 . .
547 . 115 LEU N N 15 126.931 0.188 . 1 . .
548 . 116 LEU H H 1 8.167 0.012 . 1 . .
549 . 116 LEU C C 13 175.079 0.276 . 1 . .
550 . 116 LEU CA C 13 52.307 0.986 . 1 . .
551 . 116 LEU CB C 13 40.817 0.986 . 1 . .
552 . 116 LEU N N 15 125.625 0.188 . 1 . .
553 . 117 PRO C C 13 176.849 0.276 . 1 . .
554 . 117 PRO CA C 13 62.503 0.986 . 1 . .
555 . 117 PRO CB C 13 31.118 0.986 . 1 . .
556 . 118 LYS H H 1 8.349 0.012 . 1 . .
557 . 118 LYS C C 13 176.861 0.276 . 1 . .
558 . 118 LYS CA C 13 55.875 0.986 . 1 . .
559 . 118 LYS CB C 13 31.938 0.986 . 1 . .
560 . 118 LYS N N 15 122.687 0.188 . 1 . .
561 . 119 LYS H H 1 8.397 0.012 . 1 . .
562 . 119 LYS C C 13 176.820 0.276 . 1 . .
563 . 119 LYS CA C 13 56.042 0.986 . 1 . .
564 . 119 LYS CB C 13 31.931 0.986 . 1 . .
565 . 119 LYS N N 15 124.186 0.188 . 1 . .
566 . 120 THR H H 1 8.190 0.012 . 1 . .
567 . 120 THR C C 13 174.484 0.276 . 1 . .
568 . 120 THR CA C 13 61.549 0.986 . 1 . .
569 . 120 THR CB C 13 69.427 0.986 . 1 . .
570 . 120 THR N N 15 117.138 0.188 . 1 . .
571 . 121 GLU H H 1 8.420 0.012 . 1 . .
572 . 121 GLU C C 13 176.302 0.276 . 1 . .
573 . 121 GLU CA C 13 55.814 0.986 . 1 . .
574 . 121 GLU CB C 13 29.492 0.986 . 1 . .
575 . 121 GLU N N 15 124.510 0.188 . 1 . .
576 . 122 SER H H 1 8.343 0.012 . 1 . .
577 . 122 SER C C 13 174.388 0.276 . 1 . .
578 . 122 SER CA C 13 57.817 0.986 . 1 . .
579 . 122 SER CB C 13 63.197 0.986 . 1 . .
580 . 122 SER N N 15 118.063 0.188 . 1 . .
581 . 123 HIS H H 1 8.466 0.012 . 1 . .
582 . 123 HIS C C 13 174.435 0.276 . 1 . .
583 . 123 HIS CA C 13 54.991 0.986 . 1 . .
584 . 123 HIS CB C 13 28.826 0.986 . 1 . .
585 . 123 HIS N N 15 121.371 0.188 . 1 . .
586 . 124 HIS H H 1 8.388 0.012 . 1 . .
587 . 124 HIS C C 13 174.499 0.276 . 1 . .
588 . 124 HIS CA C 13 55.147 0.986 . 1 . .
589 . 124 HIS CB C 13 28.910 0.986 . 1 . .
590 . 124 HIS N N 15 120.964 0.188 . 1 . .
591 . 125 LYS H H 1 8.365 0.012 . 1 . .
592 . 125 LYS C C 13 176.182 0.276 . 1 . .
593 . 125 LYS CA C 13 55.742 0.986 . 1 . .
594 . 125 LYS CB C 13 32.057 0.986 . 1 . .
595 . 125 LYS N N 15 124.468 0.188 . 1 . .
596 . 126 ALA H H 1 8.380 0.012 . 1 . .
597 . 126 ALA C C 13 177.674 0.276 . 1 . .
598 . 126 ALA CA C 13 52.077 0.986 . 1 . .
599 . 126 ALA CB C 13 18.486 0.986 . 1 . .
600 . 126 ALA N N 15 126.893 0.188 . 1 . .
601 . 127 LYS H H 1 8.328 0.012 . 1 . .
602 . 127 LYS C C 13 177.264 0.276 . 1 . .
603 . 127 LYS CA C 13 56.165 0.986 . 1 . .
604 . 127 LYS CB C 13 31.900 0.986 . 1 . .
605 . 127 LYS N N 15 121.900 0.188 . 1 . .
606 . 128 GLY H H 1 8.392 0.012 . 1 . .
607 . 128 GLY C C 13 173.145 0.276 . 1 . .
608 . 128 GLY CA C 13 44.777 0.986 . 1 . .
609 . 128 GLY N N 15 111.751 0.188 . 1 . .
610 . 129 LYS H H 1 7.799 0.012 . 1 . .
611 . 129 LYS C C 13 181.588 0.276 . 1 . .
612 . 129 LYS CA C 13 57.111 0.986 . 1 . .
613 . 129 LYS CB C 13 32.470 0.986 . 1 . .
614 . 129 LYS N N 15 126.603 0.188 . 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_ch em_shift.Ambiguous_shift_set_ID
_ Ambiguous_atom_ch em_shift.Atom_chem_shift_ID
#
# Set_ID Atom_chem_shi ft_ID
@ @
@ @
#
# ------------------------------------------
# Example: 1 158
# 1 171
# 2 234
# 2 257
stop_
#
# 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 tosequential values by BMRB.
#
#
# author residue sequence: PGMPEPAKSAPAPKKGSKKAVTKAQKKDGKKRKRSRKESYSIYVYKVLKQVHPDTGISSKAMGIMNSFVNDIFERIAGEASRLAHYNKRSTITSREIQTAVRLLLPGELAKHAVSEGTKAVTKYTSAK
# residue sequence for the table: PGMPEPAKSAPAPKKGSKKAVTKAQKKDGKKRKRSRKESYSIYVYKVLKQVHPDTGISSKAMGIMNSFVNDIFERIAGEASRLAHYNKRSTITSREIQTAVRLLLPGELAKHAVSEGTKAVTKYTSAK
#
###################################################################
# 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 . -2 PRO C C 13 177.451 0.160 . 1 . .
2 . -2 PRO CA C 13 62.984 0.985 . 1 . .
3 . -2 PRO CB C 13 31.504 0.985 . 1 . .
4 . -1 GLY H H 1 8.559 0.015 . 1 . .
5 . -1 GLY C C 13 173.768 0.160 . 1 . .
6 . -1 GLY CA C 13 44.726 0.985 . 1 . .
7 . -1 GLY N N 15 110.551 0.192 . 1 . .
8 . 0 MET H H 1 8.127 0.015 . 1 . .
9 . 0 MET C C 13 174.169 0.160 . 1 . .
10 . 0 MET CA C 13 52.809 0.985 . 1 . .
11 . 0 MET CB C 13 31.913 0.985 . 1 . .
12 . 0 MET N N 15 121.670 0.192 . 1 . .
13 . 1 PRO C C 13 176.704 0.160 . 1 . .
14 . 1 PRO CA C 13 62.654 0.985 . 1 . .
15 . 1 PRO CB C 13 31.197 0.985 . 1 . .
16 . 2 GLU H H 1 8.466 0.015 . 1 . .
17 . 2 GLU C C 13 174.695 0.160 . 1 . .
18 . 2 GLU CA C 13 54.038 0.985 . 1 . .
19 . 2 GLU CB C 13 29.023 0.985 . 1 . .
20 . 2 GLU N N 15 123.275 0.192 . 1 . .
21 . 3 PRO C C 13 176.749 0.160 . 1 . .
22 . 3 PRO CA C 13 62.715 0.985 . 1 . .
23 . 3 PRO CB C 13 31.378 0.985 . 1 . .
24 . 4 ALA H H 1 8.390 0.015 . 1 . .
25 . 4 ALA C C 13 178.023 0.160 . 1 . .
26 . 4 ALA CA C 13 52.168 0.985 . 1 . .
27 . 4 ALA CB C 13 18.243 0.985 . 1 . .
28 . 4 ALA N N 15 124.742 0.192 . 1 . .
29 . 5 LYS H H 1 8.307 0.015 . 1 . .
30 . 5 LYS C C 13 176.737 0.160 . 1 . .
31 . 5 LYS CA C 13 55.877 0.985 . 1 . .
32 . 5 LYS CB C 13 32.310 0.985 . 1 . .
33 . 5 LYS N N 15 121.402 0.192 . 1 . .
34 . 6 SER H H 1 8.235 0.015 . 1 . .
35 . 6 SER C C 13 173.694 0.160 . 1 . .
36 . 6 SER CA C 13 57.629 0.985 . 1 . .
37 . 6 SER CB C 13 63.828 0.985 . 1 . .
38 . 6 SER N N 15 117.610 0.192 . 1 . .
39 . 7 ALA H H 1 8.293 0.015 . 1 . .
40 . 7 ALA C C 13 175.330 0.160 . 1 . .
41 . 7 ALA CA C 13 50.170 0.985 . 1 . .
42 . 7 ALA CB C 13 17.596 0.985 . 1 . .
43 . 7 ALA N N 15 127.655 0.192 . 1 . .
44 . 8 PRO C C 13 176.397 0.160 . 1 . .
45 . 8 PRO CA C 13 62.459 0.985 . 1 . .
46 . 8 PRO CB C 13 31.311 0.985 . 1 . .
47 . 9 ALA H H 1 8.381 0.015 . 1 . .
48 . 9 ALA C C 13 175.642 0.160 . 1 . .
49 . 9 ALA CA C 13 49.972 0.985 . 1 . .
50 . 9 ALA CB C 13 17.245 0.985 . 1 . .
51 . 9 ALA N N 15 126.356 0.192 . 1 . .
52 . 10 PRO C C 13 177.015 0.160 . 1 . .
53 . 10 PRO CA C 13 62.518 0.985 . 1 . .
54 . 10 PRO CB C 13 31.380 0.985 . 1 . .
55 . 11 LYS H H 1 8.417 0.015 . 1 . .
56 . 11 LYS C C 13 176.915 0.160 . 1 . .
57 . 11 LYS CA C 13 55.802 0.985 . 1 . .
58 . 11 LYS CB C 13 32.058 0.985 . 1 . .
59 . 11 LYS N N 15 122.697 0.192 . 1 . .
60 . 12 LYS H H 1 8.416 0.015 . 1 . .
61 . 12 LYS C C 13 177.231 0.160 . 1 . .
62 . 12 LYS CA C 13 56.063 0.985 . 1 . .
63 . 12 LYS CB C 13 32.079 0.985 . 1 . .
64 . 12 LYS N N 15 123.992 0.192 . 1 . .
65 . 13 GLY H H 1 8.473 0.015 . 1 . .
66 . 13 GLY C C 13 174.160 0.160 . 1 . .
67 . 13 GLY CA C 13 44.781 0.985 . 1 . .
68 . 13 GLY N N 15 111.407 0.192 . 1 . .
69 . 14 SER H H 1 8.166 0.015 . 1 . .
70 . 14 SER C C 13 174.662 0.160 . 1 . .
71 . 14 SER CA C 13 58.112 0.985 . 1 . .
72 . 14 SER CB C 13 63.895 0.985 . 1 . .
73 . 14 SER N N 15 116.312 0.192 . 1 . .
74 . 15 LYS H H 1 8.390 0.015 . 1 . .
75 . 15 LYS C C 13 176.654 0.160 . 1 . .
76 . 15 LYS CA C 13 56.057 0.985 . 1 . .
77 . 15 LYS CB C 13 32.094 0.985 . 1 . .
78 . 15 LYS N N 15 124.062 0.192 . 1 . .
79 . 16 LYS H H 1 8.269 0.015 . 1 . .
80 . 16 LYS C C 13 176.322 0.160 . 1 . .
81 . 16 LYS CA C 13 55.964 0.985 . 1 . .
82 . 16 LYS CB C 13 32.219 0.985 . 1 . .
83 . 16 LYS N N 15 123.678 0.192 . 1 . .
84 . 17 ALA H H 1 8.309 0.015 . 1 . .
85 . 17 ALA C C 13 177.752 0.160 . 1 . .
86 . 17 ALA CA C 13 52.070 0.985 . 1 . .
87 . 17 ALA CB C 13 18.567 0.985 . 1 . .
88 . 17 ALA N N 15 126.570 0.192 . 1 . .
89 . 18 VAL H H 1 8.185 0.015 . 1 . .
90 . 18 VAL C C 13 176.571 0.160 . 1 . .
91 . 18 VAL CA C 13 61.856 0.985 . 1 . .
92 . 18 VAL CB C 13 31.954 0.985 . 1 . .
93 . 18 VAL N N 15 120.857 0.192 . 1 . .
94 . 19 THR H H 1 8.239 0.015 . 1 . .
95 . 19 THR C C 13 174.469 0.160 . 1 . .
96 . 19 THR CA C 13 61.507 0.985 . 1 . .
97 . 19 THR CB C 13 69.593 0.985 . 1 . .
98 . 19 THR N N 15 119.544 0.192 . 1 . .
99 . 20 LYS H H 1 8.361 0.015 . 1 . .
100 . 20 LYS C C 13 176.391 0.160 . 1 . .
101 . 20 LYS CA C 13 56.064 0.985 . 1 . .
102 . 20 LYS CB C 13 32.156 0.985 . 1 . .
103 . 20 LYS N N 15 124.937 0.192 . 1 . .
104 . 21 ALA H H 1 8.295 0.015 . 1 . .
105 . 21 ALA C C 13 177.791 0.160 . 1 . .
106 . 21 ALA CA C 13 52.172 0.985 . 1 . .
107 . 21 ALA CB C 13 18.344 0.985 . 1 . .
108 . 21 ALA N N 15 125.876 0.192 . 1 . .
109 . 22 GLN H H 1 8.312 0.015 . 1 . .
110 . 22 GLN C C 13 176.191 0.160 . 1 . .
111 . 22 GLN CA C 13 55.246 0.985 . 1 . .
112 . 22 GLN CB C 13 28.991 0.985 . 1 . .
113 . 22 GLN N N 15 120.655 0.192 . 1 . .
114 . 23 LYS H H 1 8.360 0.015 . 1 . .
115 . 23 LYS C C 13 176.813 0.160 . 1 . .
116 . 23 LYS CA C 13 56.000 0.985 . 1 . .
117 . 23 LYS CB C 13 32.197 0.985 . 1 . .
118 . 23 LYS N N 15 123.949 0.192 . 1 . .
119 . 24 LYS H H 1 8.414 0.015 . 1 . .
120 . 24 LYS C C 13 176.445 0.160 . 1 . .
121 . 24 LYS CA C 13 55.987 0.985 . 1 . .
122 . 24 LYS CB C 13 32.040 0.985 . 1 . .
123 . 24 LYS N N 15 123.772 0.192 . 1 . .
124 . 25 ASP H H 1 8.330 0.015 . 1 . .
125 . 25 ASP C C 13 176.854 0.160 . 1 . .
126 . 25 ASP CA C 13 54.130 0.985 . 1 . .
127 . 25 ASP CB C 13 40.836 0.985 . 1 . .
128 . 25 ASP N N 15 122.113 0.192 . 1 . .
129 . 26 GLY H H 1 8.310 0.015 . 1 . .
130 . 26 GLY C C 13 174.437 0.160 . 1 . .
131 . 26 GLY CA C 13 45.238 0.985 . 1 . .
132 . 26 GLY N N 15 110.015 0.192 . 1 . .
133 . 27 LYS H H 1 8.152 0.015 . 1 . .
134 . 27 LYS C C 13 176.930 0.160 . 1 . .
135 . 27 LYS CA C 13 56.104 0.985 . 1 . .
136 . 27 LYS CB C 13 31.968 0.985 . 1 . .
137 . 27 LYS N N 15 121.438 0.192 . 1 . .
138 . 28 LYS H H 1 8.238 0.015 . 1 . .
139 . 28 LYS C C 13 176.687 0.160 . 1 . .
140 . 28 LYS CA C 13 56.059 0.985 . 1 . .
141 . 28 LYS CB C 13 32.064 0.985 . 1 . .
142 . 28 LYS N N 15 122.917 0.192 . 1 . .
143 . 29 ARG H H 1 8.414 0.015 . 1 . .
144 . 29 ARG C C 13 176.283 0.160 . 1 . .
145 . 29 ARG CA C 13 56.021 0.985 . 1 . .
146 . 29 ARG CB C 13 30.019 0.985 . 1 . .
147 . 29 ARG N N 15 123.781 0.192 . 1 . .
148 . 30 LYS H H 1 8.294 0.015 . 1 . .
149 . 30 LYS C C 13 176.723 0.160 . 1 . .
150 . 30 LYS CA C 13 55.803 0.985 . 1 . .
151 . 30 LYS CB C 13 31.970 0.985 . 1 . .
152 . 30 LYS N N 15 123.380 0.192 . 1 . .
153 . 31 ARG H H 1 8.296 0.015 . 1 . .
154 . 31 ARG C C 13 176.329 0.160 . 1 . .
155 . 31 ARG CA C 13 55.672 0.985 . 1 . .
156 . 31 ARG CB C 13 30.004 0.985 . 1 . .
157 . 31 ARG N N 15 123.455 0.192 . 1 . .
158 . 32 SER H H 1 8.411 0.015 . 1 . .
159 . 32 SER C C 13 174.380 0.160 . 1 . .
160 . 32 SER CA C 13 57.905 0.985 . 1 . .
161 . 32 SER CB C 13 63.773 0.985 . 1 . .
162 . 32 SER N N 15 118.586 0.192 . 1 . .
163 . 33 ARG H H 1 8.465 0.015 . 1 . .
164 . 33 ARG C C 13 176.148 0.160 . 1 . .
165 . 33 ARG CA C 13 55.576 0.985 . 1 . .
166 . 33 ARG CB C 13 30.003 0.985 . 1 . .
167 . 33 ARG N N 15 124.234 0.192 . 1 . .
168 . 34 LYS H H 1 8.375 0.015 . 1 . .
169 . 34 LYS C C 13 176.355 0.160 . 1 . .
170 . 34 LYS CA C 13 55.570 0.985 . 1 . .
171 . 34 LYS CB C 13 32.265 0.985 . 1 . .
172 . 34 LYS N N 15 124.243 0.192 . 1 . .
173 . 35 GLU H H 1 8.199 0.015 . 1 . .
174 . 35 GLU C C 13 176.199 0.160 . 1 . .
175 . 35 GLU CA C 13 55.547 0.985 . 1 . .
176 . 35 GLU CB C 13 29.669 0.985 . 1 . .
177 . 35 GLU N N 15 123.512 0.192 . 1 . .
178 . 36 SER H H 1 8.602 0.015 . 1 . .
179 . 36 SER C C 13 176.210 0.160 . 1 . .
180 . 36 SER CA C 13 57.337 0.985 . 1 . .
181 . 36 SER CB C 13 63.047 0.985 . 1 . .
182 . 36 SER N N 15 117.299 0.192 . 1 . .
183 . 37 TYR H H 1 7.999 0.015 . 1 . .
184 . 37 TYR C C 13 179.053 0.160 . 1 . .
185 . 37 TYR CA C 13 61.270 0.985 . 1 . .
186 . 37 TYR N N 15 118.596 0.192 . 1 . .
187 . 38 SER H H 1 8.221 0.015 . 9 . .
188 . 38 SER C C 13 175.587 0.160 . 9 . .
189 . 38 SER CA C 13 61.955 0.985 . 9 . .
190 . 38 SER CB C 13 63.340 0.985 . 9 . .
191 . 38 SER N N 15 118.562 0.192 . 9 . .
192 . 39 ILE H H 1 9.247 0.015 . 9 . .
193 . 39 ILE C C 13 176.119 0.160 . 9 . .
194 . 39 ILE CB C 13 37.334 0.985 . 9 . .
195 . 39 ILE N N 15 126.456 0.192 . 9 . .
196 . 40 TYR H H 1 7.812 0.015 . 9 . .
197 . 40 TYR CA C 13 57.102 0.985 . 9 . .
198 . 40 TYR CB C 13 38.353 0.985 . 9 . .
199 . 40 TYR N N 15 119.476 0.192 . 9 . .
200 . 41 VAL C C 13 179.168 0.160 . 9 . .
201 . 41 VAL CA C 13 66.638 0.985 . 9 . .
202 . 41 VAL CB C 13 30.475 0.985 . 9 . .
203 . 42 TYR H H 1 8.323 0.015 . 9 . .
204 . 42 TYR C C 13 177.901 0.160 . 9 . .
205 . 42 TYR CA C 13 61.976 0.985 . 9 . .
206 . 42 TYR CB C 13 37.437 0.985 . 9 . .
207 . 42 TYR N N 15 118.363 0.192 . 9 . .
208 . 43 LYS H H 1 7.435 0.015 . 1 . .
209 . 43 LYS C C 13 179.831 0.160 . 1 . .
210 . 43 LYS CA C 13 60.002 0.985 . 1 . .
211 . 43 LYS CB C 13 32.110 0.985 . 1 . .
212 . 43 LYS N N 15 117.997 0.192 . 1 . .
213 . 44 VAL H H 1 7.936 0.015 . 1 . .
214 . 44 VAL C C 13 178.361 0.160 . 1 . .
215 . 44 VAL CA C 13 65.676 0.985 . 1 . .
216 . 44 VAL CB C 13 30.541 0.985 . 1 . .
217 . 44 VAL N N 15 120.360 0.192 . 1 . .
218 . 45 LEU H H 1 8.563 0.015 . 1 . .
219 . 45 LEU C C 13 177.233 0.160 . 1 . .
220 . 45 LEU CA C 13 57.753 0.985 . 1 . .
221 . 45 LEU CB C 13 39.850 0.985 . 1 . .
222 . 45 LEU N N 15 122.137 0.192 . 1 . .
223 . 46 LYS H H 1 7.702 0.015 . 1 . .
224 . 46 LYS C C 13 177.654 0.160 . 1 . .
225 . 46 LYS CA C 13 57.119 0.985 . 1 . .
226 . 46 LYS CB C 13 30.964 0.985 . 1 . .
227 . 46 LYS N N 15 115.027 0.192 . 1 . .
228 . 47 GLN H H 1 7.284 0.015 . 1 . .
229 . 47 GLN C C 13 177.793 0.160 . 1 . .
230 . 47 GLN CA C 13 57.462 0.985 . 1 . .
231 . 47 GLN CB C 13 28.449 0.985 . 1 . .
232 . 47 GLN N N 15 115.696 0.192 . 1 . .
233 . 48 VAL H H 1 7.702 0.015 . 1 . .
234 . 48 VAL C C 13 176.326 0.160 . 1 . .
235 . 48 VAL CA C 13 63.352 0.985 . 1 . .
236 . 48 VAL CB C 13 32.083 0.985 . 1 . .
237 . 48 VAL N N 15 113.892 0.192 . 1 . .
238 . 49 HIS H H 1 8.905 0.015 . 1 . .
239 . 49 HIS C C 13 172.115 0.160 . 1 . .
240 . 49 HIS CA C 13 53.572 0.985 . 1 . .
241 . 49 HIS CB C 13 30.947 0.985 . 1 . .
242 . 49 HIS N N 15 118.940 0.192 . 1 . .
243 . 50 PRO C C 13 177.212 0.160 . 1 . .
244 . 50 PRO CA C 13 64.964 0.985 . 1 . .
245 . 50 PRO CB C 13 31.593 0.985 . 1 . .
246 . 51 ASP H H 1 8.339 0.015 . 1 . .
247 . 51 ASP C C 13 176.102 0.160 . 1 . .
248 . 51 ASP CA C 13 53.290 0.985 . 1 . .
249 . 51 ASP CB C 13 40.524 0.985 . 1 . .
250 . 51 ASP N N 15 115.975 0.192 . 1 . .
251 . 52 THR H H 1 7.825 0.015 . 1 . .
252 . 52 THR C C 13 173.521 0.160 . 1 . .
253 . 52 THR CA C 13 62.118 0.985 . 1 . .
254 . 52 THR CB C 13 69.948 0.985 . 1 . .
255 . 52 THR N N 15 119.303 0.192 . 1 . .
256 . 53 GLY H H 1 8.558 0.015 . 1 . .
257 . 53 GLY C C 13 173.180 0.160 . 1 . .
258 . 53 GLY CA C 13 43.232 0.985 . 1 . .
259 . 53 GLY N N 15 113.454 0.192 . 1 . .
260 . 54 ILE H H 1 8.818 0.015 . 1 . .
261 . 54 ILE C C 13 173.150 0.160 . 1 . .
262 . 54 ILE CA C 13 59.610 0.985 . 1 . .
263 . 54 ILE CB C 13 39.963 0.985 . 1 . .
264 . 54 ILE N N 15 118.257 0.192 . 1 . .
265 . 55 SER H H 1 8.976 0.015 . 1 . .
266 . 55 SER C C 13 174.577 0.160 . 1 . .
267 . 55 SER CA C 13 57.102 0.985 . 1 . .
268 . 55 SER CB C 13 65.246 0.985 . 1 . .
269 . 55 SER N N 15 125.069 0.192 . 1 . .
270 . 56 SER H H 1 9.132 0.015 . 1 . .
271 . 56 SER C C 13 178.566 0.160 . 1 . .
272 . 56 SER CA C 13 61.815 0.985 . 1 . .
273 . 56 SER CB C 13 62.942 0.985 . 1 . .
274 . 56 SER N N 15 119.076 0.192 . 1 . .
275 . 57 LYS H H 1 8.633 0.015 . 1 . .
276 . 57 LYS C C 13 180.256 0.160 . 1 . .
277 . 57 LYS CA C 13 58.961 0.985 . 1 . .
278 . 57 LYS CB C 13 31.804 0.985 . 1 . .
279 . 57 LYS N N 15 122.350 0.192 . 1 . .
280 . 58 ALA H H 1 7.589 0.015 . 1 . .
281 . 58 ALA C C 13 178.558 0.160 . 1 . .
282 . 58 ALA CA C 13 54.637 0.985 . 1 . .
283 . 58 ALA CB C 13 17.483 0.985 . 1 . .
284 . 58 ALA N N 15 121.677 0.192 . 1 . .
285 . 59 MET H H 1 8.743 0.015 . 1 . .
286 . 59 MET C C 13 178.310 0.160 . 1 . .
287 . 59 MET CA C 13 56.997 0.985 . 1 . .
288 . 59 MET CB C 13 30.585 0.985 . 1 . .
289 . 59 MET N N 15 120.511 0.192 . 1 . .
290 . 60 GLY H H 1 7.997 0.015 . 1 . .
291 . 60 GLY C C 13 177.095 0.160 . 1 . .
292 . 60 GLY CA C 13 47.086 0.985 . 1 . .
293 . 60 GLY N N 15 107.736 0.192 . 1 . .
294 . 61 ILE H H 1 7.303 0.015 . 1 . .
295 . 61 ILE C C 13 177.984 0.160 . 1 . .
296 . 61 ILE CA C 13 64.427 0.985 . 1 . .
297 . 61 ILE CB C 13 36.289 0.985 . 1 . .
298 . 61 ILE N N 15 124.246 0.192 . 1 . .
299 . 62 MET H H 1 7.949 0.015 . 1 . .
300 . 62 MET C C 13 179.011 0.160 . 1 . .
301 . 62 MET CA C 13 55.883 0.985 . 1 . .
302 . 62 MET CB C 13 28.043 0.985 . 1 . .
303 . 62 MET N N 15 118.522 0.192 . 1 . .
304 . 63 ASN H H 1 8.599 0.015 . 1 . .
305 . 63 ASN C C 13 178.866 0.160 . 1 . .
306 . 63 ASN CA C 13 57.181 0.985 . 1 . .
307 . 63 ASN CB C 13 38.873 0.985 . 1 . .
308 . 63 ASN N N 15 117.773 0.192 . 1 . .
309 . 64 SER H H 1 8.097 0.015 . 1 . .
310 . 64 SER CA C 13 62.076 0.985 . 1 . .
311 . 64 SER N N 15 119.525 0.192 . 1 . .
312 . 65 PHE H H 1 8.440 0.015 . 1 . .
313 . 65 PHE C C 13 177.818 0.160 . 1 . .
314 . 65 PHE CA C 13 57.743 0.985 . 1 . .
315 . 65 PHE CB C 13 37.073 0.985 . 1 . .
316 . 65 PHE N N 15 122.567 0.192 . 1 . .
317 . 66 VAL H H 1 8.438 0.015 . 1 . .
318 . 66 VAL C C 13 177.803 0.160 . 1 . .
319 . 66 VAL CA C 13 67.423 0.985 . 1 . .
320 . 66 VAL CB C 13 30.908 0.985 . 1 . .
321 . 66 VAL N N 15 118.726 0.192 . 1 . .
322 . 67 ASN H H 1 8.070 0.015 . 1 . .
323 . 67 ASN C C 13 176.907 0.160 . 1 . .
324 . 67 ASN CA C 13 57.165 0.985 . 1 . .
325 . 67 ASN CB C 13 39.821 0.985 . 1 . .
326 . 67 ASN N N 15 115.621 0.192 . 1 . .
327 . 68 ASP H H 1 8.193 0.015 . 1 . .
328 . 68 ASP C C 13 178.181 0.160 . 1 . .
329 . 68 ASP CA C 13 57.694 0.985 . 1 . .
330 . 68 ASP CB C 13 42.173 0.985 . 1 . .
331 . 68 ASP N N 15 120.035 0.192 . 1 . .
332 . 69 ILE H H 1 8.373 0.015 . 1 . .
333 . 69 ILE C C 13 177.783 0.160 . 1 . .
334 . 69 ILE CA C 13 63.868 0.985 . 1 . .
335 . 69 ILE CB C 13 35.888 0.985 . 1 . .
336 . 69 ILE N N 15 118.491 0.192 . 1 . .
337 . 70 PHE H H 1 8.590 0.015 . 1 . .
338 . 70 PHE C C 13 176.189 0.160 . 1 . .
339 . 70 PHE CA C 13 62.536 0.985 . 1 . .
340 . 70 PHE CB C 13 38.464 0.985 . 1 . .
341 . 70 PHE N N 15 120.235 0.192 . 1 . .
342 . 71 GLU H H 1 8.360 0.015 . 1 . .
343 . 71 GLU C C 13 180.758 0.160 . 1 . .
344 . 71 GLU CA C 13 59.089 0.985 . 1 . .
345 . 71 GLU CB C 13 28.560 0.985 . 1 . .
346 . 71 GLU N N 15 117.876 0.192 . 1 . .
347 . 72 ARG H H 1 8.440 0.015 . 1 . .
348 . 72 ARG HA H 1 4.245 0.058 . 1 . .
349 . 72 ARG C C 13 179.722 0.160 . 1 . .
350 . 72 ARG CA C 13 59.302 0.985 . 1 . .
351 . 72 ARG CB C 13 30.797 0.985 . 1 . .
352 . 72 ARG N N 15 120.080 0.192 . 1 . .
353 . 73 ILE H H 1 8.289 0.015 . 1 . .
354 . 73 ILE C C 13 177.027 0.160 . 1 . .
355 . 73 ILE CA C 13 64.689 0.985 . 1 . .
356 . 73 ILE CB C 13 36.470 0.985 . 1 . .
357 . 73 ILE N N 15 119.345 0.192 . 1 . .
358 . 74 ALA H H 1 8.708 0.015 . 1 . .
359 . 74 ALA C C 13 179.406 0.160 . 1 . .
360 . 74 ALA CA C 13 55.147 0.985 . 1 . .
361 . 74 ALA CB C 13 16.056 0.985 . 1 . .
362 . 74 ALA N N 15 122.338 0.192 . 1 . .
363 . 75 GLY H H 1 8.117 0.015 . 1 . .
364 . 75 GLY C C 13 176.813 0.160 . 1 . .
365 . 75 GLY CA C 13 46.646 0.985 . 1 . .
366 . 75 GLY N N 15 103.929 0.192 . 1 . .
367 . 76 GLU H H 1 7.582 0.015 . 1 . .
368 . 76 GLU C C 13 178.081 0.160 . 1 . .
369 . 76 GLU CA C 13 57.851 0.985 . 1 . .
370 . 76 GLU CB C 13 29.174 0.985 . 1 . .
371 . 76 GLU N N 15 124.386 0.192 . 1 . .
372 . 77 ALA H H 1 8.741 0.015 . 1 . .
373 . 77 ALA C C 13 178.888 0.160 . 1 . .
374 . 77 ALA CA C 13 54.674 0.985 . 1 . .
375 . 77 ALA CB C 13 17.113 0.985 . 1 . .
376 . 77 ALA N N 15 122.149 0.192 . 1 . .
377 . 78 SER H H 1 8.207 0.015 . 1 . .
378 . 78 SER C C 13 177.560 0.160 . 1 . .
379 . 78 SER CA C 13 60.821 0.985 . 1 . .
380 . 78 SER CB C 13 63.186 0.985 . 1 . .
381 . 78 SER N N 15 111.144 0.192 . 1 . .
382 . 79 ARG H H 1 7.832 0.015 . 1 . .
383 . 79 ARG C C 13 179.644 0.160 . 1 . .
384 . 79 ARG CA C 13 59.830 0.985 . 1 . .
385 . 79 ARG CB C 13 29.061 0.985 . 1 . .
386 . 79 ARG N N 15 123.254 0.192 . 1 . .
387 . 80 LEU H H 1 8.370 0.015 . 1 . .
388 . 80 LEU C C 13 180.085 0.160 . 1 . .
389 . 80 LEU CA C 13 57.333 0.985 . 1 . .
390 . 80 LEU CB C 13 41.334 0.985 . 1 . .
391 . 80 LEU N N 15 120.153 0.192 . 1 . .
392 . 81 ALA H H 1 8.393 0.015 . 1 . .
393 . 81 ALA C C 13 179.392 0.160 . 1 . .
394 . 81 ALA CA C 13 54.813 0.985 . 1 . .
395 . 81 ALA CB C 13 17.152 0.985 . 1 . .
396 . 81 ALA N N 15 122.521 0.192 . 1 . .
397 . 82 HIS H H 1 8.038 0.015 . 1 . .
398 . 82 HIS C C 13 174.726 0.160 . 1 . .
399 . 82 HIS CA C 13 58.133 0.985 . 1 . .
400 . 82 HIS CB C 13 27.634 0.985 . 1 . .
401 . 82 HIS N N 15 115.026 0.192 . 1 . .
402 . 83 TYR C C 13 176.554 0.160 . 1 . .
403 . 83 TYR CA C 13 60.040 0.985 . 1 . .
404 . 83 TYR CB C 13 37.314 0.985 . 1 . .
405 . 84 ASN H H 1 7.628 0.015 . 1 . .
406 . 84 ASN C C 13 173.906 0.160 . 1 . .
407 . 84 ASN CA C 13 52.560 0.985 . 1 . .
408 . 84 ASN CB C 13 39.286 0.985 . 1 . .
409 . 84 ASN N N 15 115.645 0.192 . 1 . .
410 . 85 LYS H H 1 8.061 0.015 . 1 . .
411 . 85 LYS C C 13 176.345 0.160 . 1 . .
412 . 85 LYS CA C 13 57.434 0.985 . 1 . .
413 . 85 LYS CB C 13 29.131 0.985 . 1 . .
414 . 85 LYS N N 15 118.142 0.192 . 1 . .
415 . 86 ARG H H 1 8.394 0.015 . 1 . .
416 . 86 ARG C C 13 176.741 0.160 . 1 . .
417 . 86 ARG CA C 13 54.295 0.985 . 1 . .
418 . 86 ARG CB C 13 30.232 0.985 . 1 . .
419 . 86 ARG N N 15 117.974 0.192 . 1 . .
420 . 87 SER H H 1 8.515 0.015 . 1 . .
421 . 87 SER C C 13 173.322 0.160 . 1 . .
422 . 87 SER CA C 13 58.254 0.985 . 1 . .
423 . 87 SER CB C 13 63.171 0.985 . 1 . .
424 . 87 SER N N 15 118.145 0.192 . 1 . .
425 . 88 THR H H 1 7.505 0.015 . 1 . .
426 . 88 THR C C 13 173.657 0.160 . 1 . .
427 . 88 THR CA C 13 60.051 0.985 . 1 . .
428 . 88 THR CB C 13 70.842 0.985 . 1 . .
429 . 88 THR N N 15 116.492 0.192 . 1 . .
430 . 89 ILE H H 1 7.659 0.015 . 1 . .
431 . 89 ILE C C 13 173.657 0.160 . 1 . .
432 . 89 ILE CA C 13 61.773 0.985 . 1 . .
433 . 89 ILE CB C 13 38.927 0.985 . 1 . .
434 . 89 ILE N N 15 124.262 0.192 . 1 . .
435 . 90 THR H H 1 9.266 0.015 . 1 . .
436 . 90 THR C C 13 176.199 0.160 . 1 . .
437 . 90 THR CA C 13 59.969 0.985 . 1 . .
438 . 90 THR CB C 13 73.255 0.985 . 1 . .
439 . 90 THR N N 15 121.207 0.192 . 1 . .
440 . 91 SER H H 1 8.961 0.015 . 1 . .
441 . 91 SER C C 13 174.446 0.160 . 1 . .
442 . 91 SER CA C 13 62.102 0.985 . 1 . .
443 . 91 SER CB C 13 63.389 0.985 . 1 . .
444 . 91 SER N N 15 117.189 0.192 . 1 . .
445 . 92 ARG H H 1 7.789 0.015 . 1 . .
446 . 92 ARG C C 13 178.378 0.160 . 1 . .
447 . 92 ARG CA C 13 59.038 0.985 . 1 . .
448 . 92 ARG CB C 13 28.685 0.985 . 1 . .
449 . 92 ARG N N 15 122.396 0.192 . 1 . .
450 . 93 GLU H H 1 7.418 0.015 . 1 . .
451 . 93 GLU C C 13 178.527 0.160 . 1 . .
452 . 93 GLU CA C 13 61.160 0.985 . 1 . .
453 . 93 GLU CB C 13 28.565 0.985 . 1 . .
454 . 93 GLU N N 15 119.326 0.192 . 1 . .
455 . 94 ILE H H 1 7.115 0.015 . 1 . .
456 . 94 ILE C C 13 176.322 0.160 . 1 . .
457 . 94 ILE CA C 13 61.747 0.985 . 1 . .
458 . 94 ILE CB C 13 33.365 0.985 . 1 . .
459 . 94 ILE N N 15 116.323 0.192 . 1 . .
460 . 95 GLN H H 1 7.869 0.015 . 1 . .
461 . 95 GLN C C 13 177.295 0.160 . 1 . .
462 . 95 GLN CA C 13 59.562 0.985 . 1 . .
463 . 95 GLN CB C 13 28.451 0.985 . 1 . .
464 . 95 GLN N N 15 119.709 0.192 . 1 . .
465 . 96 THR H H 1 8.121 0.015 . 1 . .
466 . 96 THR C C 13 175.857 0.160 . 1 . .
467 . 96 THR CA C 13 66.546 0.985 . 1 . .
468 . 96 THR CB C 13 67.707 0.985 . 1 . .
469 . 96 THR N N 15 115.939 0.192 . 1 . .
470 . 97 ALA H H 1 7.874 0.015 . 1 . .
471 . 97 ALA C C 13 178.908 0.160 . 1 . .
472 . 97 ALA CA C 13 55.432 0.985 . 1 . .
473 . 97 ALA CB C 13 18.708 0.985 . 1 . .
474 . 97 ALA N N 15 123.264 0.192 . 1 . .
475 . 98 VAL H H 1 8.442 0.015 . 1 . .
476 . 98 VAL C C 13 177.007 0.160 . 1 . .
477 . 98 VAL CA C 13 66.835 0.985 . 1 . .
478 . 98 VAL CB C 13 30.317 0.985 . 1 . .
479 . 98 VAL N N 15 118.026 0.192 . 1 . .
480 . 99 ARG H H 1 7.826 0.015 . 1 . .
481 . 99 ARG C C 13 178.310 0.160 . 1 . .
482 . 99 ARG CA C 13 58.986 0.985 . 1 . .
483 . 99 ARG CB C 13 29.268 0.985 . 1 . .
484 . 99 ARG N N 15 117.201 0.192 . 1 . .
485 . 100 LEU H H 1 7.779 0.015 . 1 . .
486 . 100 LEU C C 13 179.422 0.160 . 1 . .
487 . 100 LEU CA C 13 56.563 0.985 . 1 . .
488 . 100 LEU CB C 13 41.758 0.985 . 1 . .
489 . 100 LEU N N 15 118.002 0.192 . 1 . .
490 . 101 LEU H H 1 7.902 0.015 . 1 . .
491 . 101 LEU C C 13 177.347 0.160 . 1 . .
492 . 101 LEU CA C 13 55.700 0.985 . 1 . .
493 . 101 LEU CB C 13 43.369 0.985 . 1 . .
494 . 101 LEU N N 15 117.524 0.192 . 1 . .
495 . 102 LEU H H 1 8.162 0.015 . 1 . .
496 . 102 LEU CA C 13 53.031 0.985 . 1 . .
497 . 102 LEU CB C 13 39.361 0.985 . 1 . .
498 . 102 LEU N N 15 120.459 0.192 . 1 . .
499 . 103 PRO C C 13 176.799 0.160 . 9 . .
500 . 104 GLY H H 1 8.107 0.015 . 1 . .
501 . 104 GLY C C 13 175.921 0.160 . 1 . .
502 . 104 GLY CA C 13 47.995 0.985 . 1 . .
503 . 104 GLY N N 15 105.341 0.192 . 1 . .
504 . 105 GLU H H 1 10.267 0.015 . 1 . .
505 . 105 GLU C C 13 179.323 0.160 . 1 . .
506 . 105 GLU CA C 13 58.804 0.985 . 1 . .
507 . 105 GLU CB C 13 28.048 0.985 . 1 . .
508 . 105 GLU N N 15 129.383 0.192 . 1 . .
509 . 106 LEU H H 1 8.961 0.015 . 1 . .
510 . 106 LEU C C 13 179.592 0.160 . 1 . .
511 . 106 LEU CA C 13 57.378 0.985 . 1 . .
512 . 106 LEU CB C 13 42.144 0.985 . 1 . .
513 . 106 LEU N N 15 123.879 0.192 . 1 . .
514 . 107 ALA H H 1 7.970 0.015 . 1 . .
515 . 107 ALA C C 13 179.129 0.160 . 1 . .
516 . 107 ALA CA C 13 54.998 0.985 . 1 . .
517 . 107 ALA CB C 13 17.803 0.985 . 1 . .
518 . 107 ALA N N 15 119.296 0.192 . 1 . .
519 . 108 LYS H H 1 7.351 0.015 . 1 . .
520 . 108 LYS C C 13 180.267 0.160 . 1 . .
521 . 108 LYS CA C 13 59.299 0.985 . 1 . .
522 . 108 LYS CB C 13 31.462 0.985 . 1 . .
523 . 108 LYS N N 15 116.871 0.192 . 1 . .
524 . 109 HIS H H 1 8.105 0.015 . 1 . .
525 . 109 HIS C C 13 176.528 0.160 . 1 . .
526 . 109 HIS CA C 13 57.709 0.985 . 1 . .
527 . 109 HIS CB C 13 28.206 0.985 . 1 . .
528 . 109 HIS N N 15 117.727 0.192 . 1 . .
529 . 110 ALA H H 1 8.662 0.015 . 1 . .
530 . 110 ALA C C 13 178.929 0.160 . 1 . .
531 . 110 ALA CA C 13 54.726 0.985 . 1 . .
532 . 110 ALA CB C 13 18.527 0.985 . 1 . .
533 . 110 ALA N N 15 123.534 0.192 . 1 . .
534 . 111 VAL H H 1 8.255 0.015 . 1 . .
535 . 111 VAL C C 13 179.821 0.160 . 1 . .
536 . 111 VAL CA C 13 63.971 0.985 . 1 . .
537 . 111 VAL CB C 13 30.849 0.985 . 1 . .
538 . 111 VAL N N 15 117.377 0.192 . 1 . .
539 . 112 SER H H 1 7.461 0.015 . 1 . .
540 . 112 SER C C 13 177.256 0.160 . 1 . .
541 . 112 SER CA C 13 61.466 0.985 . 1 . .
542 . 112 SER CB C 13 62.400 0.985 . 1 . .
543 . 112 SER N N 15 117.591 0.192 . 1 . .
544 . 113 GLU H H 1 8.105 0.015 . 1 . .
545 . 113 GLU C C 13 180.059 0.160 . 1 . .
546 . 113 GLU CA C 13 58.220 0.985 . 1 . .
547 . 113 GLU CB C 13 27.711 0.985 . 1 . .
548 . 113 GLU N N 15 119.696 0.192 . 1 . .
549 . 114 GLY H H 1 8.649 0.015 . 1 . .
550 . 114 GLY C C 13 174.722 0.160 . 1 . .
551 . 114 GLY CA C 13 46.328 0.985 . 1 . .
552 . 114 GLY N N 15 109.770 0.192 . 1 . .
553 . 115 THR H H 1 7.954 0.015 . 1 . .
554 . 115 THR C C 13 177.413 0.160 . 1 . .
555 . 115 THR CA C 13 66.276 0.985 . 1 . .
556 . 115 THR CB C 13 68.421 0.985 . 1 . .
557 . 115 THR N N 15 116.756 0.192 . 1 . .
558 . 116 LYS H H 1 7.928 0.015 . 1 . .
559 . 116 LYS C C 13 178.787 0.160 . 1 . .
560 . 116 LYS CA C 13 59.358 0.985 . 1 . .
561 . 116 LYS CB C 13 31.537 0.985 . 1 . .
562 . 116 LYS N N 15 123.430 0.192 . 1 . .
563 . 117 ALA H H 1 7.649 0.015 . 1 . .
564 . 117 ALA C C 13 179.835 0.160 . 1 . .
565 . 117 ALA CA C 13 54.655 0.985 . 1 . .
566 . 117 ALA CB C 13 18.350 0.985 . 1 . .
567 . 117 ALA N N 15 121.817 0.192 . 1 . .
568 . 118 VAL H H 1 8.073 0.015 . 1 . .
569 . 118 VAL C C 13 179.065 0.160 . 1 . .
570 . 118 VAL CA C 13 66.795 0.985 . 1 . .
571 . 118 VAL CB C 13 30.851 0.985 . 1 . .
572 . 118 VAL N N 15 118.169 0.192 . 1 . .
573 . 119 THR H H 1 8.291 0.015 . 1 . .
574 . 119 THR C C 13 176.279 0.160 . 1 . .
575 . 119 THR CA C 13 61.894 0.985 . 1 . .
576 . 119 THR CB C 13 67.853 0.985 . 1 . .
577 . 119 THR N N 15 118.553 0.192 . 1 . .
578 . 120 LYS H H 1 7.992 0.015 . 1 . .
579 . 120 LYS C C 13 178.483 0.160 . 1 . .
580 . 120 LYS CA C 13 58.673 0.985 . 1 . .
581 . 120 LYS CB C 13 31.889 0.985 . 1 . .
582 . 120 LYS N N 15 122.357 0.192 . 1 . .
583 . 121 TYR H H 1 8.358 0.015 . 1 . .
584 . 121 TYR C C 13 177.296 0.160 . 1 . .
585 . 121 TYR CA C 13 60.218 0.985 . 1 . .
586 . 121 TYR CB C 13 39.318 0.985 . 1 . .
587 . 121 TYR N N 15 118.785 0.192 . 1 . .
588 . 122 THR H H 1 8.110 0.015 . 1 . .
589 . 122 THR C C 13 175.037 0.160 . 1 . .
590 . 122 THR CA C 13 62.663 0.985 . 1 . .
591 . 122 THR CB C 13 69.515 0.985 . 1 . .
592 . 122 THR N N 15 111.626 0.192 . 1 . .
593 . 123 SER H H 1 7.816 0.015 . 1 . .
594 . 123 SER C C 13 174.041 0.160 . 1 . .
595 . 123 SER CA C 13 58.707 0.985 . 1 . .
596 . 123 SER CB C 13 63.603 0.985 . 1 . .
597 . 123 SER N N 15 117.257 0.192 . 1 . .
598 . 124 ALA H H 1 7.887 0.015 . 1 . .
599 . 124 ALA C C 13 176.629 0.160 . 1 . .
600 . 124 ALA CA C 13 52.177 0.985 . 1 . .
601 . 124 ALA CB C 13 18.494 0.985 . 1 . .
602 . 124 ALA N N 15 126.357 0.192 . 1 . .
603 . 125 LYS H H 1 7.824 0.015 . 1 . .
604 . 125 LYS C C 13 181.595 0.160 . 1 . .
605 . 125 LYS CA C 13 57.212 0.985 . 1 . .
606 . 125 LYS CB C 13 32.889 0.985 . 1 . .
607 . 125 LYS N N 15 126.286 0.192 . 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_
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