NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | position | program | type |
|
|
21217 |
2hbp   |
cing | 1-original | 4 | XPLOR/CNS | chemical shift |
loop_
_Atom_chem_shift.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
1 3 LYS C 13C . 176.579 0.000 . . . .
2 3 LYS CA 13C . 56.550 0.000 . . . .
3 3 LYS CB 13C . 32.989 0.121 . . . .
4 3 LYS CD 13C . 29.556 0.080 . . . .
5 3 LYS CE 13C . 42.351 0.042 . . . .
6 3 LYS CG 13C . 25.316 0.000 . . . .
7 3 LYS HA 1H . 4.399 0.003 . . . .
8 3 LYS HB3 1H . 1.863 0.007 . . . .
9 3 LYS HD2 1H . 1.727 0.002 . . . .
10 3 LYS HE2 1H . 2.998 0.008 . . . .
11 3 LYS HG3 1H . 1.490 0.006 . . . .
12 4 LYS C 13C . 176.462 0.000 . . . .
13 4 LYS CA 13C . 56.470 0.081 . . . .
14 4 LYS CB 13C . 33.205 0.046 . . . .
15 4 LYS CD 13C . 29.171 0.016 . . . .
16 4 LYS CE 13C . 42.529 0.000 . . . .
17 4 LYS CG 13C . 25.343 0.044 . . . .
18 4 LYS H 1H . 8.413 0.005 . . . .
19 4 LYS HA 1H . 4.464 0.005 . . . .
20 4 LYS HB2 1H . 1.974 0.007 . . . .
21 4 LYS HB3 1H . 1.764 0.007 . . . .
22 4 LYS HD2 1H . 1.599 0.001 . . . .
23 4 LYS HE2 1H . 2.954 0.000 . . . .
24 4 LYS HG2 1H . 1.487 0.006 . . . .
25 4 LYS N 15N . 121.210 0.017 . . . .
26 5 SER C 13C . 172.894 0.000 . . . .
27 5 SER CA 13C . 58.455 0.066 . . . .
28 5 SER CB 13C . 63.616 0.041 . . . .
29 5 SER H 1H . 7.963 0.002 . . . .
30 5 SER HA 1H . 4.251 0.007 . . . .
31 5 SER HB2 1H . 3.722 0.005 . . . .
32 5 SER N 15N . 116.441 0.033 . . . .
33 6 ARG C 13C . 172.142 0.000 . . . .
34 6 ARG CA 13C . 54.648 0.048 . . . .
35 6 ARG CB 13C . 33.265 0.024 . . . .
36 6 ARG CD 13C . 43.165 0.049 . . . .
37 6 ARG CG 13C . 26.003 0.042 . . . .
38 6 ARG H 1H . 8.448 0.004 . . . .
39 6 ARG HA 1H . 4.542 0.003 . . . .
40 6 ARG HB2 1H . 1.408 0.013 . . . .
41 6 ARG HB3 1H . 1.344 0.012 . . . .
42 6 ARG HD2 1H . 1.916 0.006 . . . .
43 6 ARG HD3 1H . 1.568 0.006 . . . .
44 6 ARG HE 1H . 6.428 0.002 . . . .
45 6 ARG HG2 1H . 1.050 0.007 . . . .
46 6 ARG HG3 1H . 0.375 0.004 . . . .
47 6 ARG N 15N . 122.499 0.062 . . . .
48 6 ARG NE 15N . 134.305 0.028 . . . .
49 7 LEU C 13C . 175.867 0.000 . . . .
50 7 LEU CA 13C . 54.449 0.084 . . . .
51 7 LEU CB 13C . 42.831 0.020 . . . .
52 7 LEU CD1 13C . 25.472 0.067 . . . .
53 7 LEU CD2 13C . 24.591 0.039 . . . .
54 7 LEU CG 13C . 27.301 0.008 . . . .
55 7 LEU H 1H . 7.645 0.002 . . . .
56 7 LEU HA 1H . 4.873 0.003 . . . .
57 7 LEU HB2 1H . 1.458 0.007 . . . .
58 7 LEU HB3 1H . 1.322 0.005 . . . .
59 7 LEU HD1 1H . 0.736 0.003 . . . .
60 7 LEU HD2 1H . 0.744 0.004 . . . .
61 7 LEU HG 1H . 1.382 0.012 . . . .
62 7 LEU N 15N . 121.810 0.022 . . . .
63 8 TRP C 13C . 174.938 0.000 . . . .
64 8 TRP CA 13C . 55.699 0.090 . . . .
65 8 TRP CB 13C . 29.915 0.088 . . . .
66 8 TRP CD1 13C . 129.843 0.082 . . . .
67 8 TRP CE3 13C . 120.816 0.165 . . . .
68 8 TRP CH2 13C . 122.879 0.061 . . . .
69 8 TRP CZ2 13C . 113.368 0.122 . . . .
70 8 TRP CZ3 13C . 120.240 0.082 . . . .
71 8 TRP H 1H . 9.069 0.005 . . . .
72 8 TRP HA 1H . 4.748 0.003 . . . .
73 8 TRP HB2 1H . 2.917 0.005 . . . .
74 8 TRP HB3 1H . 2.495 0.006 . . . .
75 8 TRP HD1 1H . 7.641 0.003 . . . .
76 8 TRP HE1 1H . 9.755 0.014 . . . .
77 8 TRP HE3 1H . 7.550 0.006 . . . .
78 8 TRP HH2 1H . 7.049 0.006 . . . .
79 8 TRP HZ2 1H . 7.441 0.004 . . . .
80 8 TRP HZ3 1H . 6.951 0.014 . . . .
81 8 TRP N 15N . 128.700 0.062 . . . .
82 8 TRP NE1 15N . 130.967 0.051 . . . .
83 9 VAL C 13C . 176.003 0.000 . . . .
84 9 VAL CA 13C . 60.638 0.066 . . . .
85 9 VAL CB 13C . 35.465 0.042 . . . .
86 9 VAL CG1 13C . 21.572 0.028 . . . .
87 9 VAL CG2 13C . 22.065 0.039 . . . .
88 9 VAL H 1H . 9.936 0.004 . . . .
89 9 VAL HA 1H . 5.340 0.005 . . . .
90 9 VAL HB 1H . 1.992 0.006 . . . .
91 9 VAL HG1 1H . 1.348 0.005 . . . .
92 9 VAL HG2 1H . 0.994 0.004 . . . .
93 9 VAL N 15N . 122.598 0.054 . . . .
94 10 ASP C 13C . 176.534 0.000 . . . .
95 10 ASP CA 13C . 54.431 0.080 . . . .
96 10 ASP CB 13C . 42.954 0.046 . . . .
97 10 ASP H 1H . 9.105 0.005 . . . .
98 10 ASP HA 1H . 5.308 0.007 . . . .
99 10 ASP HB2 1H . 3.361 0.002 . . . .
100 10 ASP HB3 1H . 2.544 0.004 . . . .
101 10 ASP N 15N . 124.692 0.061 . . . .
102 11 ARG C 13C . 176.282 0.000 . . . .
103 11 ARG CA 13C . 57.838 0.047 . . . .
104 11 ARG CB 13C . 29.563 0.038 . . . .
105 11 ARG CD 13C . 41.437 0.026 . . . .
106 11 ARG CG 13C . 26.305 0.025 . . . .
107 11 ARG H 1H . 8.224 0.005 . . . .
108 11 ARG HA 1H . 3.694 0.004 . . . .
109 11 ARG HB2 1H . 1.938 0.010 . . . .
110 11 ARG HB3 1H . 1.643 0.008 . . . .
111 11 ARG HD2 1H . 3.385 0.004 . . . .
112 11 ARG HE 1H . 6.722 0.005 . . . .
113 11 ARG HG2 1H . 1.901 0.008 . . . .
114 11 ARG HG3 1H . 1.538 0.006 . . . .
115 11 ARG N 15N . 122.040 0.041 . . . .
116 11 ARG NE 15N . 132.599 0.102 . . . .
117 12 SER C 13C . 175.548 0.000 . . . .
118 12 SER CA 13C . 60.103 0.029 . . . .
119 12 SER CB 13C . 64.801 0.035 . . . .
120 12 SER H 1H . 8.045 0.007 . . . .
121 12 SER HA 1H . 4.358 0.003 . . . .
122 12 SER HB2 1H . 4.081 0.007 . . . .
123 12 SER HB3 1H . 3.926 0.003 . . . .
124 12 SER N 15N . 112.074 0.039 . . . .
125 13 GLY C 13C . 173.976 0.000 . . . .
126 13 GLY CA 13C . 45.713 0.050 . . . .
127 13 GLY H 1H . 7.843 0.005 . . . .
128 13 GLY HA2 1H . 4.166 0.003 . . . .
129 13 GLY HA3 1H . 3.612 0.005 . . . .
130 13 GLY N 15N . 112.016 0.043 . . . .
131 14 THR C 13C . 173.578 0.000 . . . .
132 14 THR CA 13C . 64.256 0.082 . . . .
133 14 THR CB 13C . 70.133 0.045 . . . .
134 14 THR CG2 13C . 21.386 0.017 . . . .
135 14 THR H 1H . 8.499 0.004 . . . .
136 14 THR HA 1H . 3.918 0.006 . . . .
137 14 THR HB 1H . 3.303 0.002 . . . .
138 14 THR HG2 1H . 0.454 0.003 . . . .
139 14 THR N 15N . 116.688 0.043 . . . .
140 15 PHE C 13C . 173.973 0.000 . . . .
141 15 PHE CA 13C . 57.059 0.102 . . . .
142 15 PHE CB 13C . 42.297 0.054 . . . .
143 15 PHE CD1 13C . 131.493 0.149 . . . .
144 15 PHE H 1H . 8.881 0.005 . . . .
145 15 PHE HA 1H . 5.056 0.005 . . . .
146 15 PHE HB2 1H . 3.275 0.004 . . . .
147 15 PHE HB3 1H . 2.535 0.008 . . . .
148 15 PHE HD1 1H . 7.235 0.009 . . . .
149 15 PHE HZ 1H . 7.346 0.000 . . . .
150 15 PHE N 15N . 122.857 0.078 . . . .
151 16 LYS C 13C . 176.402 0.000 . . . .
152 16 LYS CA 13C . 54.683 0.053 . . . .
153 16 LYS CB 13C . 36.638 0.032 . . . .
154 16 LYS CD 13C . 30.306 0.017 . . . .
155 16 LYS CE 13C . 42.392 0.013 . . . .
156 16 LYS CG 13C . 25.246 0.047 . . . .
157 16 LYS H 1H . 8.476 0.003 . . . .
158 16 LYS HA 1H . 6.016 0.005 . . . .
159 16 LYS HB2 1H . 1.813 0.007 . . . .
160 16 LYS HB3 1H . 1.704 0.004 . . . .
161 16 LYS HD2 1H . 1.598 0.005 . . . .
162 16 LYS HE2 1H . 2.870 0.004 . . . .
163 16 LYS HG2 1H . 1.494 0.008 . . . .
164 16 LYS HG3 1H . 1.354 0.005 . . . .
165 16 LYS N 15N . 118.951 0.073 . . . .
166 17 VAL C 13C . 171.225 0.000 . . . .
167 17 VAL CA 13C . 60.144 0.031 . . . .
168 17 VAL CB 13C . 35.696 0.021 . . . .
169 17 VAL CG1 13C . 22.791 0.033 . . . .
170 17 VAL CG2 13C . 19.311 0.042 . . . .
171 17 VAL H 1H . 8.738 0.005 . . . .
172 17 VAL HA 1H . 4.433 0.004 . . . .
173 17 VAL HB 1H . 1.527 0.003 . . . .
174 17 VAL HG1 1H . 0.826 0.004 . . . .
175 17 VAL HG2 1H . -0.057 0.003 . . . .
176 17 VAL N 15N . 120.365 0.047 . . . .
177 18 ASP C 13C . 175.709 0.000 . . . .
178 18 ASP CA 13C . 53.486 0.053 . . . .
179 18 ASP CB 13C . 42.073 0.018 . . . .
180 18 ASP H 1H . 8.336 0.004 . . . .
181 18 ASP HA 1H . 5.371 0.005 . . . .
182 18 ASP HB2 1H . 2.550 0.004 . . . .
183 18 ASP HB3 1H . 2.388 0.005 . . . .
184 18 ASP N 15N . 127.524 0.043 . . . .
185 19 ALA C 13C . 177.156 0.000 . . . .
186 19 ALA CA 13C . 52.192 0.079 . . . .
187 19 ALA CB 13C . 24.681 0.069 . . . .
188 19 ALA H 1H . 9.589 0.006 . . . .
189 19 ALA HA 1H . 4.917 0.007 . . . .
190 19 ALA HB 1H . 1.070 0.005 . . . .
191 19 ALA N 15N . 124.099 0.036 . . . .
192 20 GLU C 13C . 176.245 0.000 . . . .
193 20 GLU CA 13C . 54.958 0.033 . . . .
194 20 GLU CB 13C . 32.816 0.051 . . . .
195 20 GLU CG 13C . 36.357 0.036 . . . .
196 20 GLU H 1H . 8.726 0.005 . . . .
197 20 GLU HA 1H . 4.939 0.006 . . . .
198 20 GLU HB2 1H . 2.077 0.008 . . . .
199 20 GLU HB3 1H . 1.996 0.006 . . . .
200 20 GLU HG2 1H . 2.362 0.006 . . . .
201 20 GLU HG3 1H . 2.168 0.007 . . . .
202 20 GLU N 15N . 122.675 0.071 . . . .
203 21 PHE C 13C . 174.792 0.000 . . . .
204 21 PHE CA 13C . 59.225 0.047 . . . .
205 21 PHE CB 13C . 40.204 0.051 . . . .
206 21 PHE CD1 13C . 131.312 0.056 . . . .
207 21 PHE H 1H . 9.571 0.004 . . . .
208 21 PHE HA 1H . 4.510 0.006 . . . .
209 21 PHE HB2 1H . 3.665 0.004 . . . .
210 21 PHE HB3 1H . 3.382 0.004 . . . .
211 21 PHE HD1 1H . 7.261 0.008 . . . .
212 21 PHE HE1 1H . 7.135 0.011 . . . .
213 21 PHE HZ 1H . 7.050 0.000 . . . .
214 21 PHE N 15N . 125.395 0.055 . . . .
215 22 ILE C 13C . 175.625 0.000 . . . .
216 22 ILE CA 13C . 61.284 0.086 . . . .
217 22 ILE CB 13C . 38.971 0.042 . . . .
218 22 ILE CD1 13C . 13.449 0.052 . . . .
219 22 ILE CG1 13C . 27.355 0.041 . . . .
220 22 ILE CG2 13C . 17.804 0.039 . . . .
221 22 ILE H 1H . 8.238 0.003 . . . .
222 22 ILE HA 1H . 4.205 0.003 . . . .
223 22 ILE HB 1H . 1.646 0.005 . . . .
224 22 ILE HD1 1H . 0.641 0.005 . . . .
225 22 ILE HG12 1H . 1.118 0.005 . . . .
226 22 ILE HG13 1H . 0.826 0.007 . . . .
227 22 ILE HG2 1H . 0.731 0.007 . . . .
228 22 ILE N 15N . 123.593 0.066 . . . .
229 23 GLY C 13C . 170.724 0.000 . . . .
230 23 GLY CA 13C . 46.126 0.052 . . . .
231 23 GLY H 1H . 5.914 0.003 . . . .
232 23 GLY HA2 1H . 3.999 0.003 . . . .
233 23 GLY HA3 1H . 3.515 0.005 . . . .
234 23 GLY N 15N . 104.746 0.075 . . . .
235 24 CYS C 13C . 172.682 0.000 . . . .
236 24 CYS CA 13C . 56.656 0.067 . . . .
237 24 CYS CB 13C . 29.703 0.059 . . . .
238 24 CYS H 1H . 8.875 0.005 . . . .
239 24 CYS HA 1H . 5.479 0.008 . . . .
240 24 CYS HB2 1H . 3.055 0.006 . . . .
241 24 CYS HB3 1H . 2.926 0.004 . . . .
242 24 CYS N 15N . 120.550 0.064 . . . .
243 25 ALA CA 13C . 52.935 0.071 . . . .
244 25 ALA CB 13C . 22.010 0.072 . . . .
245 25 ALA H 1H . 8.768 0.002 . . . .
246 25 ALA HA 1H . 4.602 0.004 . . . .
247 25 ALA HB 1H . 1.378 0.004 . . . .
248 25 ALA N 15N . 127.773 0.042 . . . .
249 26 LYS C 13C . 176.111 0.000 . . . .
250 26 LYS CA 13C . 56.648 0.100 . . . .
251 26 LYS CB 13C . 30.718 0.025 . . . .
252 26 LYS CD 13C . 25.683 0.007 . . . .
253 26 LYS CE 13C . 42.340 0.070 . . . .
254 26 LYS HA 1H . 3.947 0.002 . . . .
255 26 LYS HB2 1H . 2.010 0.003 . . . .
256 26 LYS HB3 1H . 1.819 0.005 . . . .
257 26 LYS HD2 1H . 1.406 0.002 . . . .
258 26 LYS HD3 1H . 1.313 0.001 . . . .
259 26 LYS HE2 1H . 2.990 0.000 . . . .
260 26 LYS HG2 1H . 1.699 0.014 . . . .
261 27 GLY C 13C . 173.591 0.000 . . . .
262 27 GLY CA 13C . 46.220 0.025 . . . .
263 27 GLY H 1H . 8.734 0.007 . . . .
264 27 GLY HA2 1H . 3.956 0.005 . . . .
265 27 GLY HA3 1H . 3.131 0.007 . . . .
266 27 GLY N 15N . 104.376 0.058 . . . .
267 28 LYS C 13C . 174.006 0.000 . . . .
268 28 LYS CA 13C . 54.119 0.039 . . . .
269 28 LYS CB 13C . 35.311 0.028 . . . .
270 28 LYS CD 13C . 29.574 0.092 . . . .
271 28 LYS CE 13C . 42.419 0.027 . . . .
272 28 LYS CG 13C . 25.366 0.052 . . . .
273 28 LYS H 1H . 7.911 0.003 . . . .
274 28 LYS HA 1H . 4.767 0.004 . . . .
275 28 LYS HB2 1H . 1.770 0.004 . . . .
276 28 LYS HB3 1H . 1.045 0.003 . . . .
277 28 LYS HD2 1H . 1.372 0.006 . . . .
278 28 LYS HE2 1H . 2.889 0.005 . . . .
279 28 LYS HG2 1H . 1.340 0.013 . . . .
280 28 LYS HG3 1H . 1.066 0.003 . . . .
281 28 LYS N 15N . 119.129 0.048 . . . .
282 29 ILE C 13C . 174.252 0.000 . . . .
283 29 ILE CA 13C . 59.994 0.061 . . . .
284 29 ILE CB 13C . 38.687 0.031 . . . .
285 29 ILE CG2 13C . 19.116 0.048 . . . .
286 29 ILE CG1 13C . 31.544 0.059 . . . .
287 29 ILE CD1 13C . 14.265 0.034 . . . .
288 29 ILE H 1H . 9.170 0.003 . . . .
289 29 ILE HA 1H . 4.434 0.005 . . . .
290 29 ILE HB 1H . 1.748 0.006 . . . .
291 29 ILE HG2 1H . 0.796 0.004 . . . .
292 29 ILE HG12 1H . 1.465 0.006 . . . .
293 29 ILE HD1 1H . 0.903 0.005 . . . .
294 29 ILE N 15N . 123.435 0.075 . . . .
295 30 HIS C 13C . 174.233 0.000 . . . .
296 30 HIS CA 13C . 55.636 0.049 . . . .
297 30 HIS CB 13C . 32.066 0.072 . . . .
298 30 HIS CD2 13C . 118.454 0.084 . . . .
299 30 HIS H 1H . 9.100 0.007 . . . .
300 30 HIS HA 1H . 5.089 0.009 . . . .
301 30 HIS HB2 1H . 2.621 0.010 . . . .
302 30 HIS HD2 1H . 6.514 0.006 . . . .
303 30 HIS N 15N . 128.342 0.038 . . . .
304 31 LEU C 13C . 174.582 0.000 . . . .
305 31 LEU CA 13C . 52.938 0.030 . . . .
306 31 LEU CB 13C . 45.921 0.043 . . . .
307 31 LEU CD1 13C . 24.527 0.064 . . . .
308 31 LEU CD2 13C . 22.637 0.036 . . . .
309 31 LEU CG 13C . 25.887 0.060 . . . .
310 31 LEU H 1H . 8.717 0.004 . . . .
311 31 LEU HA 1H . 4.936 0.006 . . . .
312 31 LEU HB2 1H . 1.278 0.007 . . . .
313 31 LEU HB3 1H . 0.623 0.005 . . . .
314 31 LEU HD1 1H . -0.139 0.004 . . . .
315 31 LEU HD2 1H . -0.540 0.006 . . . .
316 31 LEU HG 1H . 0.987 0.004 . . . .
317 31 LEU N 15N . 123.269 0.053 . . . .
318 32 HIS C 13C . 175.859 0.000 . . . .
319 32 HIS CA 13C . 53.904 0.052 . . . .
320 32 HIS CB 13C . 31.865 0.088 . . . .
321 32 HIS CD2 13C . 118.170 0.081 . . . .
322 32 HIS H 1H . 9.331 0.004 . . . .
323 32 HIS HA 1H . 4.961 0.007 . . . .
324 32 HIS HB2 1H . 3.331 0.006 . . . .
325 32 HIS HB3 1H . 2.701 0.004 . . . .
326 32 HIS HD2 1H . 6.675 0.007 . . . .
327 32 HIS N 15N . 122.769 0.050 . . . .
328 33 LYS C 13C . 177.618 0.000 . . . .
329 33 LYS CA 13C . 57.931 0.063 . . . .
330 33 LYS CB 13C . 33.642 0.051 . . . .
331 33 LYS CD 13C . 25.806 0.112 . . . .
332 33 LYS CE 13C . 41.584 0.043 . . . .
333 33 LYS CG 13C . 26.283 0.035 . . . .
334 33 LYS H 1H . 8.846 0.006 . . . .
335 33 LYS HA 1H . 4.359 0.004 . . . .
336 33 LYS HB2 1H . 2.506 0.006 . . . .
337 33 LYS HB3 1H . 2.011 0.005 . . . .
338 33 LYS HD2 1H . 1.865 0.002 . . . .
339 33 LYS HE2 1H . 3.158 0.005 . . . .
340 33 LYS HE3 1H . 2.797 0.008 . . . .
341 33 LYS HG2 1H . 1.636 0.005 . . . .
342 33 LYS HG3 1H . 1.161 0.007 . . . .
343 33 LYS N 15N . 126.527 0.062 . . . .
344 34 ALA C 13C . 178.018 0.000 . . . .
345 34 ALA CA 13C . 54.931 0.081 . . . .
346 34 ALA CB 13C . 18.814 0.047 . . . .
347 34 ALA H 1H . 8.242 0.002 . . . .
348 34 ALA HA 1H . 4.068 0.005 . . . .
349 34 ALA HB 1H . 1.415 0.004 . . . .
350 34 ALA N 15N . 123.414 0.049 . . . .
351 35 ASN C 13C . 176.315 0.000 . . . .
352 35 ASN CA 13C . 53.030 0.028 . . . .
353 35 ASN CB 13C . 37.158 0.025 . . . .
354 35 ASN H 1H . 7.691 0.004 . . . .
355 35 ASN HA 1H . 4.542 0.007 . . . .
356 35 ASN HB2 1H . 3.262 0.004 . . . .
357 35 ASN HB3 1H . 2.829 0.004 . . . .
358 35 ASN HD21 1H . 7.544 0.004 . . . .
359 35 ASN HD22 1H . 7.117 0.002 . . . .
360 35 ASN N 15N . 114.280 0.066 . . . .
361 35 ASN ND2 15N . 109.834 0.023 . . . .
362 36 GLY C 13C . 173.837 0.000 . . . .
363 36 GLY CA 13C . 45.270 0.026 . . . .
364 36 GLY H 1H . 8.314 0.005 . . . .
365 36 GLY HA2 1H . 4.295 0.013 . . . .
366 36 GLY HA3 1H . 3.683 0.009 . . . .
367 36 GLY N 15N . 108.795 0.065 . . . .
368 37 VAL C 13C . 175.360 0.000 . . . .
369 37 VAL CA 13C . 63.019 0.054 . . . .
370 37 VAL CB 13C . 32.710 0.017 . . . .
371 37 VAL CG1 13C . 21.910 0.064 . . . .
372 37 VAL CG2 13C . 22.542 0.051 . . . .
373 37 VAL H 1H . 7.496 0.005 . . . .
374 37 VAL HA 1H . 3.916 0.005 . . . .
375 37 VAL HB 1H . 2.128 0.003 . . . .
376 37 VAL HG1 1H . 0.874 0.004 . . . .
377 37 VAL HG2 1H . 0.793 0.006 . . . .
378 37 VAL N 15N . 122.871 0.056 . . . .
379 38 LYS C 13C . 176.198 0.000 . . . .
380 38 LYS CA 13C . 55.846 0.052 . . . .
381 38 LYS CB 13C . 33.128 0.026 . . . .
382 38 LYS CD 13C . 29.796 0.019 . . . .
383 38 LYS CE 13C . 42.031 0.055 . . . .
384 38 LYS CG 13C . 26.396 0.049 . . . .
385 38 LYS H 1H . 8.341 0.003 . . . .
386 38 LYS HA 1H . 5.179 0.006 . . . .
387 38 LYS HB2 1H . 1.618 0.004 . . . .
388 38 LYS HD2 1H . 1.451 0.004 . . . .
389 38 LYS HE2 1H . 2.530 0.004 . . . .
390 38 LYS HG2 1H . 1.222 0.006 . . . .
391 38 LYS HG3 1H . 0.839 0.003 . . . .
392 38 LYS N 15N . 127.579 0.082 . . . .
393 39 ILE C 13C . 174.063 0.000 . . . .
394 39 ILE CA 13C . 59.341 0.053 . . . .
395 39 ILE CB 13C . 42.607 0.049 . . . .
396 39 ILE CD1 13C . 15.006 0.050 . . . .
397 39 ILE CG1 13C . 26.831 0.037 . . . .
398 39 ILE CG2 13C . 19.370 0.072 . . . .
399 39 ILE H 1H . 8.811 0.005 . . . .
400 39 ILE HA 1H . 4.755 0.003 . . . .
401 39 ILE HB 1H . 1.842 0.005 . . . .
402 39 ILE HD1 1H . 0.866 0.006 . . . .
403 39 ILE HG12 1H . 1.273 0.006 . . . .
404 39 ILE HG13 1H . 0.868 0.004 . . . .
405 39 ILE HG2 1H . 0.808 0.007 . . . .
406 39 ILE N 15N . 115.382 0.051 . . . .
407 40 ALA C 13C . 176.013 0.000 . . . .
408 40 ALA CA 13C . 50.667 0.000 . . . .
409 40 ALA CB 13C . 20.894 0.029 . . . .
410 40 ALA H 1H . 8.553 0.003 . . . .
411 40 ALA HA 1H . 4.758 0.005 . . . .
412 40 ALA HB 1H . 0.797 0.005 . . . .
413 40 ALA N 15N . 125.879 0.049 . . . .
414 41 VAL C 13C . 174.830 0.000 . . . .
415 41 VAL CA 13C . 59.821 0.025 . . . .
416 41 VAL CB 13C . 34.944 0.070 . . . .
417 41 VAL CG1 13C . 21.536 0.046 . . . .
418 41 VAL CG2 13C . 21.751 0.042 . . . .
419 41 VAL H 1H . 9.041 0.005 . . . .
420 41 VAL HA 1H . 4.225 0.004 . . . .
421 41 VAL HB 1H . 1.778 0.004 . . . .
422 41 VAL HG1 1H . 0.850 0.005 . . . .
423 41 VAL HG2 1H . 0.803 0.004 . . . .
424 41 VAL N 15N . 123.329 0.092 . . . .
425 42 ALA C 13C . 179.102 0.000 . . . .
426 42 ALA CA 13C . 53.439 0.059 . . . .
427 42 ALA CB 13C . 19.249 0.049 . . . .
428 42 ALA H 1H . 8.944 0.004 . . . .
429 42 ALA HA 1H . 4.174 0.004 . . . .
430 42 ALA HB 1H . 1.444 0.006 . . . .
431 42 ALA N 15N . 131.026 0.079 . . . .
432 43 ALA C 13C . 177.249 0.000 . . . .
433 43 ALA CA 13C . 56.056 0.000 . . . .
434 43 ALA CB 13C . 17.857 0.015 . . . .
435 43 ALA H 1H . 8.075 0.005 . . . .
436 43 ALA HA 1H . 3.723 0.006 . . . .
437 43 ALA HB 1H . 0.582 0.007 . . . .
438 43 ALA N 15N . 123.563 0.059 . . . .
439 44 ASP C 13C . 176.125 0.000 . . . .
440 44 ASP CA 13C . 54.758 0.000 . . . .
441 44 ASP CB 13C . 39.632 0.030 . . . .
442 44 ASP H 1H . 8.237 0.004 . . . .
443 44 ASP HA 1H . 4.796 0.007 . . . .
444 44 ASP HB2 1H . 3.121 0.006 . . . .
445 44 ASP HB3 1H . 2.847 0.007 . . . .
446 44 ASP N 15N . 108.757 0.037 . . . .
447 45 LYS C 13C . 177.534 0.000 . . . .
448 45 LYS CA 13C . 55.812 0.051 . . . .
449 45 LYS CB 13C . 32.382 0.000 . . . .
450 45 LYS CD 13C . 29.162 0.057 . . . .
451 45 LYS CE 13C . 42.300 0.000 . . . .
452 45 LYS CG 13C . 25.634 0.088 . . . .
453 45 LYS H 1H . 7.937 0.004 . . . .
454 45 LYS HA 1H . 4.461 0.006 . . . .
455 45 LYS HB2 1H . 1.969 0.014 . . . .
456 45 LYS HB3 1H . 1.775 0.005 . . . .
457 45 LYS HD2 1H . 1.603 0.006 . . . .
458 45 LYS HE2 1H . 2.929 0.004 . . . .
459 45 LYS HG2 1H . 1.485 0.002 . . . .
460 45 LYS HG3 1H . 1.393 0.006 . . . .
461 45 LYS N 15N . 115.295 0.035 . . . .
462 46 LEU C 13C . 177.190 0.000 . . . .
463 46 LEU CA 13C . 54.109 0.084 . . . .
464 46 LEU CB 13C . 45.312 0.058 . . . .
465 46 LEU CD1 13C . 24.942 0.037 . . . .
466 46 LEU CD2 13C . 26.974 0.047 . . . .
467 46 LEU CG 13C . 27.988 0.082 . . . .
468 46 LEU H 1H . 7.661 0.003 . . . .
469 46 LEU HA 1H . 4.972 0.006 . . . .
470 46 LEU HB2 1H . 2.189 0.006 . . . .
471 46 LEU HB3 1H . 2.013 0.003 . . . .
472 46 LEU HD1 1H . 1.255 0.005 . . . .
473 46 LEU HD2 1H . 1.075 0.004 . . . .
474 46 LEU HG 1H . 1.838 0.005 . . . .
475 46 LEU N 15N . 120.619 0.024 . . . .
476 47 SER C 13C . 174.519 0.000 . . . .
477 47 SER CA 13C . 59.179 0.018 . . . .
478 47 SER CB 13C . 64.710 0.033 . . . .
479 47 SER H 1H . 8.765 0.005 . . . .
480 47 SER HA 1H . 4.271 0.005 . . . .
481 47 SER HB2 1H . 4.287 0.004 . . . .
482 47 SER HB3 1H . 4.069 0.004 . . . .
483 47 SER N 15N . 115.390 0.041 . . . .
484 48 ASN C 13C . 178.936 0.000 . . . .
485 48 ASN CA 13C . 56.242 0.000 . . . .
486 48 ASN CB 13C . 37.365 0.010 . . . .
487 48 ASN H 1H . 9.146 0.004 . . . .
488 48 ASN HA 1H . 4.433 0.004 . . . .
489 48 ASN HB2 1H . 2.872 0.004 . . . .
490 48 ASN HD21 1H . 7.507 0.004 . . . .
491 48 ASN HD22 1H . 7.262 0.003 . . . .
492 48 ASN N 15N . 121.587 0.043 . . . .
493 48 ASN ND2 15N . 108.941 0.214 . . . .
494 49 GLU C 13C . 179.590 0.000 . . . .
495 49 GLU CA 13C . 60.292 0.042 . . . .
496 49 GLU CB 13C . 29.273 0.040 . . . .
497 49 GLU CG 13C . 36.984 0.024 . . . .
498 49 GLU H 1H . 9.141 0.004 . . . .
499 49 GLU HA 1H . 4.054 0.002 . . . .
500 49 GLU HB2 1H . 2.107 0.005 . . . .
501 49 GLU HB3 1H . 1.876 0.004 . . . .
502 49 GLU HG2 1H . 2.410 0.004 . . . .
503 49 GLU HG3 1H . 2.257 0.005 . . . .
504 49 GLU N 15N . 120.624 0.053 . . . .
505 50 ASP C 13C . 178.666 0.000 . . . .
506 50 ASP CA 13C . 58.263 0.053 . . . .
507 50 ASP CB 13C . 42.617 0.052 . . . .
508 50 ASP H 1H . 7.854 0.003 . . . .
509 50 ASP HA 1H . 4.453 0.005 . . . .
510 50 ASP HB2 1H . 3.192 0.014 . . . .
511 50 ASP HB3 1H . 3.031 0.005 . . . .
512 50 ASP N 15N . 121.829 0.022 . . . .
513 51 LEU C 13C . 178.754 0.000 . . . .
514 51 LEU CA 13C . 58.048 0.034 . . . .
515 51 LEU CB 13C . 41.186 0.034 . . . .
516 51 LEU CD1 13C . 23.459 0.092 . . . .
517 51 LEU CD2 13C . 26.647 0.068 . . . .
518 51 LEU CG 13C . 27.468 0.111 . . . .
519 51 LEU H 1H . 8.125 0.003 . . . .
520 51 LEU HA 1H . 4.142 0.006 . . . .
521 51 LEU HB2 1H . 2.111 0.005 . . . .
522 51 LEU HB3 1H . 1.200 0.005 . . . .
523 51 LEU HD1 1H . 1.077 0.004 . . . .
524 51 LEU HD2 1H . 0.919 0.004 . . . .
525 51 LEU HG 1H . 2.019 0.010 . . . .
526 51 LEU N 15N . 119.819 0.059 . . . .
527 52 ALA C 13C . 180.589 0.000 . . . .
528 52 ALA CA 13C . 54.836 0.068 . . . .
529 52 ALA CB 13C . 17.919 0.058 . . . .
530 52 ALA H 1H . 8.397 0.006 . . . .
531 52 ALA HA 1H . 4.586 0.005 . . . .
532 52 ALA HB 1H . 1.512 0.005 . . . .
533 52 ALA N 15N . 121.449 0.032 . . . .
534 53 TYR C 13C . 176.610 0.000 . . . .
535 53 TYR CA 13C . 61.599 0.040 . . . .
536 53 TYR CB 13C . 37.335 0.048 . . . .
537 53 TYR CD1 13C . 132.260 0.079 . . . .
538 53 TYR CE1 13C . 117.816 0.072 . . . .
539 53 TYR H 1H . 7.687 0.003 . . . .
540 53 TYR HA 1H . 4.113 0.006 . . . .
541 53 TYR HB2 1H . 3.254 0.007 . . . .
542 53 TYR HB3 1H . 2.994 0.004 . . . .
543 53 TYR HD1 1H . 6.875 0.009 . . . .
544 53 TYR HE1 1H . 6.614 0.005 . . . .
545 53 TYR N 15N . 120.917 0.053 . . . .
546 54 VAL C 13C . 180.040 0.000 . . . .
547 54 VAL CA 13C . 66.822 0.037 . . . .
548 54 VAL CB 13C . 32.069 0.074 . . . .
549 54 VAL CG1 13C . 24.145 0.035 . . . .
550 54 VAL CG2 13C . 23.811 0.043 . . . .
551 54 VAL H 1H . 8.085 0.002 . . . .
552 54 VAL HA 1H . 2.964 0.006 . . . .
553 54 VAL HB 1H . 2.296 0.003 . . . .
554 54 VAL HG1 1H . 1.322 0.004 . . . .
555 54 VAL HG2 1H . 0.933 0.006 . . . .
556 54 VAL N 15N . 119.406 0.040 . . . .
557 55 GLU C 13C . 179.387 0.000 . . . .
558 55 GLU CA 13C . 59.795 0.041 . . . .
559 55 GLU CB 13C . 30.630 0.039 . . . .
560 55 GLU CG 13C . 36.929 0.042 . . . .
561 55 GLU H 1H . 8.817 0.003 . . . .
562 55 GLU HA 1H . 4.014 0.005 . . . .
563 55 GLU HB2 1H . 2.456 0.004 . . . .
564 55 GLU HB3 1H . 1.914 0.005 . . . .
565 55 GLU HG2 1H . 2.719 0.005 . . . .
566 55 GLU HG3 1H . 2.589 0.005 . . . .
567 55 GLU N 15N . 123.049 0.025 . . . .
568 56 LYS C 13C . 179.099 0.000 . . . .
569 56 LYS CA 13C . 59.008 0.037 . . . .
570 56 LYS CB 13C . 32.301 0.092 . . . .
571 56 LYS CD 13C . 29.605 0.000 . . . .
572 56 LYS CE 13C . 42.417 0.000 . . . .
573 56 LYS CG 13C . 25.247 0.030 . . . .
574 56 LYS H 1H . 7.744 0.003 . . . .
575 56 LYS HA 1H . 3.933 0.002 . . . .
576 56 LYS HB2 1H . 1.915 0.007 . . . .
577 56 LYS HB3 1H . 1.877 0.009 . . . .
578 56 LYS HD2 1H . 1.626 0.009 . . . .
579 56 LYS HE2 1H . 2.942 0.004 . . . .
580 56 LYS HG2 1H . 1.461 0.003 . . . .
581 56 LYS HG3 1H . 1.319 0.004 . . . .
582 56 LYS N 15N . 120.380 0.036 . . . .
583 57 ILE C 13C . 178.090 0.000 . . . .
584 57 ILE CA 13C . 62.836 0.043 . . . .
585 57 ILE CB 13C . 37.743 0.026 . . . .
586 57 ILE CD1 13C . 12.534 0.033 . . . .
587 57 ILE CG1 13C . 27.229 0.024 . . . .
588 57 ILE CG2 13C . 18.050 0.024 . . . .
589 57 ILE H 1H . 7.493 0.004 . . . .
590 57 ILE HA 1H . 3.938 0.005 . . . .
591 57 ILE HB 1H . 1.605 0.005 . . . .
592 57 ILE HD1 1H . 0.313 0.009 . . . .
593 57 ILE HG12 1H . 0.888 0.004 . . . .
594 57 ILE HG2 1H . 0.652 0.003 . . . .
595 57 ILE N 15N . 114.317 0.041 . . . .
596 58 THR C 13C . 176.325 0.000 . . . .
597 58 THR CA 13C . 62.611 0.055 . . . .
598 58 THR CB 13C . 71.781 0.053 . . . .
599 58 THR CG2 13C . 22.921 0.027 . . . .
600 58 THR H 1H . 7.882 0.003 . . . .
601 58 THR HA 1H . 4.209 0.003 . . . .
602 58 THR HB 1H . 3.373 0.002 . . . .
603 58 THR HG2 1H . 1.313 0.003 . . . .
604 58 THR N 15N . 108.479 0.026 . . . .
605 59 GLY C 13C . 174.099 0.000 . . . .
606 59 GLY CA 13C . 45.834 0.040 . . . .
607 59 GLY H 1H . 8.167 0.003 . . . .
608 59 GLY HA2 1H . 4.088 0.005 . . . .
609 59 GLY HA3 1H . 3.748 0.004 . . . .
610 59 GLY N 15N . 110.931 0.085 . . . .
611 60 PHE C 13C . 175.220 0.000 . . . .
612 60 PHE CA 13C . 55.444 0.069 . . . .
613 60 PHE CB 13C . 39.659 0.038 . . . .
614 60 PHE CD1 13C . 130.565 0.062 . . . .
615 60 PHE CE1 13C . 130.578 0.022 . . . .
616 60 PHE H 1H . 8.048 0.004 . . . .
617 60 PHE HA 1H . 4.898 0.007 . . . .
618 60 PHE HB2 1H . 3.182 0.004 . . . .
619 60 PHE HB3 1H . 2.872 0.006 . . . .
620 60 PHE HD1 1H . 7.172 0.006 . . . .
621 60 PHE HE1 1H . 7.466 0.006 . . . .
622 60 PHE HZ 1H . 7.057 0.000 . . . .
623 60 PHE N 15N . 120.087 0.045 . . . .
624 61 SER CA 13C . 57.205 0.114 . . . .
625 61 SER CB 13C . 63.701 0.033 . . . .
626 61 SER H 1H . 8.411 0.007 . . . .
627 61 SER HA 1H . 4.655 0.012 . . . .
628 61 SER HB2 1H . 3.950 0.005 . . . .
629 61 SER HB3 1H . 3.848 0.011 . . . .
630 61 SER N 15N . 112.899 0.088 . . . .
631 62 LEU C 13C . 176.920 0.000 . . . .
632 62 LEU CA 13C . 53.858 0.117 . . . .
633 62 LEU CB 13C . 42.012 0.046 . . . .
634 62 LEU CD1 13C . 26.950 0.055 . . . .
635 62 LEU CD2 13C . 23.963 0.046 . . . .
636 62 LEU CG 13C . 27.920 0.102 . . . .
637 62 LEU H 1H . 11.032 0.004 . . . .
638 62 LEU HA 1H . 4.883 0.005 . . . .
639 62 LEU HB2 1H . 2.071 0.006 . . . .
640 62 LEU HB3 1H . 1.501 0.007 . . . .
641 62 LEU HD1 1H . 1.068 0.006 . . . .
642 62 LEU HD2 1H . 0.963 0.005 . . . .
643 62 LEU HG 1H . 1.695 0.005 . . . .
644 62 LEU N 15N . 132.417 0.046 . . . .
645 63 GLU C 13C . 178.287 0.000 . . . .
646 63 GLU CA 13C . 59.821 0.044 . . . .
647 63 GLU CB 13C . 30.487 0.034 . . . .
648 63 GLU CG 13C . 35.321 0.033 . . . .
649 63 GLU H 1H . 7.758 0.003 . . . .
650 63 GLU HA 1H . 3.678 0.005 . . . .
651 63 GLU HB2 1H . 2.092 0.003 . . . .
652 63 GLU HB3 1H . 1.911 0.003 . . . .
653 63 GLU HG2 1H . 2.246 0.004 . . . .
654 63 GLU N 15N . 121.863 0.034 . . . .
655 64 LYS C 13C . 176.586 0.000 . . . .
656 64 LYS CA 13C . 57.696 0.045 . . . .
657 64 LYS CB 13C . 31.879 0.027 . . . .
658 64 LYS CD 13C . 29.385 0.046 . . . .
659 64 LYS CE 13C . 42.021 0.020 . . . .
660 64 LYS CG 13C . 24.031 0.033 . . . .
661 64 LYS H 1H . 8.323 0.005 . . . .
662 64 LYS HA 1H . 4.006 0.003 . . . .
663 64 LYS HB2 1H . 1.450 0.006 . . . .
664 64 LYS HB3 1H . 1.282 0.006 . . . .
665 64 LYS HD2 1H . 1.360 0.006 . . . .
666 64 LYS HE2 1H . 2.722 0.001 . . . .
667 64 LYS HG2 1H . 0.903 0.005 . . . .
668 64 LYS HG3 1H . 0.534 0.004 . . . .
669 64 LYS N 15N . 115.653 0.043 . . . .
670 65 PHE C 13C . 175.318 0.000 . . . .
671 65 PHE CA 13C . 57.532 0.035 . . . .
672 65 PHE CB 13C . 40.579 0.070 . . . .
673 65 PHE CD1 13C . 131.095 0.102 . . . .
674 65 PHE CE1 13C . 131.039 0.104 . . . .
675 65 PHE H 1H . 7.751 0.003 . . . .
676 65 PHE HA 1H . 4.682 0.008 . . . .
677 65 PHE HB2 1H . 3.170 0.006 . . . .
678 65 PHE HB3 1H . 2.738 0.007 . . . .
679 65 PHE HD1 1H . 7.180 0.004 . . . .
680 65 PHE HE1 1H . 7.438 0.003 . . . .
681 65 PHE HZ 1H . 7.039 0.000 . . . .
682 65 PHE N 15N . 116.421 0.049 . . . .
683 66 LYS C 13C . 176.208 0.000 . . . .
684 66 LYS CA 13C . 57.072 0.052 . . . .
685 66 LYS CB 13C . 34.064 0.031 . . . .
686 66 LYS CD 13C . 30.617 0.057 . . . .
687 66 LYS CE 13C . 42.197 0.036 . . . .
688 66 LYS CG 13C . 27.502 0.044 . . . .
689 66 LYS H 1H . 7.274 0.003 . . . .
690 66 LYS HA 1H . 4.163 0.003 . . . .
691 66 LYS HB2 1H . 1.816 0.008 . . . .
692 66 LYS HD2 1H . 1.711 0.006 . . . .
693 66 LYS HD3 1H . 1.562 0.004 . . . .
694 66 LYS HE2 1H . 2.634 0.010 . . . .
695 66 LYS HG2 1H . 1.584 0.005 . . . .
696 66 LYS HG3 1H . 1.247 0.008 . . . .
697 66 LYS N 15N . 119.693 0.068 . . . .
698 67 ALA C 13C . 177.011 0.000 . . . .
699 67 ALA CA 13C . 52.586 0.072 . . . .
700 67 ALA CB 13C . 19.440 0.044 . . . .
701 67 ALA H 1H . 9.108 0.005 . . . .
702 67 ALA HA 1H . 4.410 0.005 . . . .
703 67 ALA HB 1H . 1.422 0.005 . . . .
704 67 ALA N 15N . 125.402 0.071 . . . .
705 68 ASN CA 13C . 55.142 0.028 . . . .
706 68 ASN CB 13C . 40.670 0.021 . . . .
707 68 ASN H 1H . 8.206 0.004 . . . .
708 68 ASN HA 1H . 4.479 0.003 . . . .
709 68 ASN HB2 1H . 2.744 0.007 . . . .
710 68 ASN HB3 1H . 2.655 0.004 . . . .
711 68 ASN HD21 1H . 7.437 0.002 . . . .
712 68 ASN HD22 1H . 6.791 0.001 . . . .
713 68 ASN N 15N . 126.147 0.091 . . . .
714 68 ASN ND2 15N . 112.781 0.034 . . . .
stop_
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