1H, 13C, and 15N Chemical Shift Assignments for amyloidogenic SEM1(49-67) peptide
ID | Entity ID | Seq ID | Comp ID | Atom ID | Atom type | Val | Val err | Ambig. code |
---|---|---|---|---|---|---|---|---|
1 | 1 | 1 | SER | HA | H | 4.326802 | 0.007464887 | |
2 | 1 | 1 | SER | HB2 | H | 3.691009 | ||
3 | 1 | 1 | SER | HB3 | H | 3.691009 | ||
4 | 1 | 1 | SER | C | C | 172.9578 | ||
5 | 1 | 1 | SER | CA | C | 55.59857 | ||
6 | 1 | 1 | SER | CB | C | 61.11402 | 0.04379010 | |
7 | 1 | 2 | GLY | H | H | 8.663947 | 0.007136325 | |
8 | 1 | 2 | GLY | HA2 | H | 3.953757 | 0.0003793433 | |
9 | 1 | 2 | GLY | HA3 | H | 3.953757 | 0.0003793433 | |
10 | 1 | 2 | GLY | C | C | 171.1037 | ||
11 | 1 | 2 | GLY | CA | C | 42.58126 | ||
12 | 1 | 2 | GLY | N | N | 109.4346 | ||
13 | 1 | 3 | GLN | H | H | 8.355214 | 0.003976552 | |
14 | 1 | 3 | GLN | HA | H | 4.246421 | 0.03744926 | |
15 | 1 | 3 | GLN | HB2 | H | 1.884254 | 0.006727210 | |
16 | 1 | 3 | GLN | HB3 | H | 1.995471 | 0.003158635 | |
17 | 1 | 3 | GLN | HG2 | H | 2.290214 | 0.005914244 | |
18 | 1 | 3 | GLN | HG3 | H | 2.290214 | 0.005914244 | |
19 | 1 | 3 | GLN | HE21 | H | 6.782434 | ||
20 | 1 | 3 | GLN | HE22 | H | 6.782434 | ||
21 | 1 | 3 | GLN | C | C | 173.3781 | 0.02024019 | |
22 | 1 | 3 | GLN | CA | C | 53.18286 | 0.008590343 | |
23 | 1 | 3 | GLN | CB | C | 26.74705 | 0.008278188 | |
24 | 1 | 3 | GLN | CG | C | 31.07191 | ||
25 | 1 | 3 | GLN | N | N | 120.3000 | ||
26 | 1 | 4 | LYS | H | H | 8.439953 | 0.006035883 | |
27 | 1 | 4 | LYS | HA | H | 4.238411 | 0.004892039 | |
28 | 1 | 4 | LYS | HB2 | H | 1.695112 | 0.0003116543 | |
29 | 1 | 4 | LYS | HB3 | H | 1.751172 | 0.004643424 | |
30 | 1 | 4 | LYS | HG2 | H | 1.365896 | 0.007420611 | |
31 | 1 | 4 | LYS | HG3 | H | 1.365896 | 0.007420611 | |
32 | 1 | 4 | LYS | HD2 | H | 1.592731 | 0.001338198 | |
33 | 1 | 4 | LYS | HD3 | H | 1.592731 | 0.001338198 | |
34 | 1 | 4 | LYS | HE2 | H | 2.925394 | 0.005115176 | |
35 | 1 | 4 | LYS | HE3 | H | 2.925394 | 0.005115176 | |
36 | 1 | 4 | LYS | HZ1 | H | 7.432928 | ||
37 | 1 | 4 | LYS | HZ2 | H | 7.432928 | ||
38 | 1 | 4 | LYS | HZ3 | H | 7.432928 | ||
39 | 1 | 4 | LYS | C | C | 174.3296 | 0.01486745 | |
40 | 1 | 4 | LYS | CA | C | 59.24833 | ||
41 | 1 | 4 | LYS | CB | C | 30.31997 | 0.03402517 | |
42 | 1 | 4 | LYS | CG | C | 22.06726 | 0.008380832 | |
43 | 1 | 4 | LYS | CD | C | 26.36939 | 0.01768792 | |
44 | 1 | 4 | LYS | CE | C | 39.45698 | 0.0009519708 | |
45 | 1 | 4 | LYS | N | N | 123.3209 | ||
46 | 1 | 5 | GLY | H | H | 8.377037 | 0.005959611 | |
47 | 1 | 5 | GLY | HA2 | H | 3.891223 | 0.01088268 | |
48 | 1 | 5 | GLY | HA3 | H | 3.891223 | 0.01088268 | |
49 | 1 | 5 | GLY | C | C | 171.2115 | ||
50 | 1 | 5 | GLY | CA | C | 42.60503 | ||
51 | 1 | 5 | GLY | N | N | 110.3558 | ||
52 | 1 | 6 | LYS | H | H | 8.159299 | 0.003281858 | |
53 | 1 | 6 | LYS | HA | H | 4.239327 | 0.01176598 | |
54 | 1 | 6 | LYS | HB2 | H | 1.659868 | 0.007900867 | |
55 | 1 | 6 | LYS | HB3 | H | 1.729099 | 0.004969257 | |
56 | 1 | 6 | LYS | HG2 | H | 1.326141 | 0.007009688 | |
57 | 1 | 6 | LYS | HG3 | H | 1.326141 | 0.007009688 | |
58 | 1 | 6 | LYS | HD2 | H | 1.580165 | 0.007757768 | |
59 | 1 | 6 | LYS | HD3 | H | 1.580165 | 0.007757768 | |
60 | 1 | 6 | LYS | HE2 | H | 2.925068 | 0.001128388 | |
61 | 1 | 6 | LYS | HE3 | H | 2.925068 | 0.001128388 | |
62 | 1 | 6 | LYS | HZ1 | H | 7.423178 | ||
63 | 1 | 6 | LYS | HZ2 | H | 7.423178 | ||
64 | 1 | 6 | LYS | HZ3 | H | 7.423178 | ||
65 | 1 | 6 | LYS | C | C | 173.2845 | ||
66 | 1 | 6 | LYS | CA | C | 53.87879 | ||
67 | 1 | 6 | LYS | CB | C | 30.34070 | 0.009272294 | |
68 | 1 | 6 | LYS | CG | C | 24.65710 | ||
69 | 1 | 6 | LYS | CD | C | 26.375 | 0.07851737 | |
70 | 1 | 6 | LYS | CE | C | 39.31692 | ||
71 | 1 | 6 | LYS | N | N | 121.0061 | ||
72 | 1 | 7 | GLN | H | H | 8.460346 | 0.002179622 | |
73 | 1 | 7 | GLN | HA | H | 4.325603 | 0.002250871 | |
74 | 1 | 7 | GLN | HB2 | H | 1.926391 | 0.005259413 | |
75 | 1 | 7 | GLN | HB3 | H | 2.021910 | 0.003328330 | |
76 | 1 | 7 | GLN | HG2 | H | 2.282642 | 0.001692948 | |
77 | 1 | 7 | GLN | HG3 | H | 2.282642 | 0.001692948 | |
78 | 1 | 7 | GLN | HE21 | H | 6.793695 | ||
79 | 1 | 7 | GLN | HE22 | H | 6.793695 | ||
80 | 1 | 7 | GLN | C | C | 173.3292 | 0.1152749 | |
81 | 1 | 7 | GLN | CA | C | 53.14577 | 0.08963311 | |
82 | 1 | 7 | GLN | CB | C | 26.80076 | 0.01484513 | |
83 | 1 | 7 | GLN | CG | C | 31.10259 | 0.001801494 | |
84 | 1 | 7 | GLN | N | N | 122.3754 | ||
85 | 1 | 8 | GLN | H | H | 8.424642 | 0.004502988 | |
86 | 1 | 8 | GLN | HA | H | 4.236396 | 0.005726008 | |
87 | 1 | 8 | GLN | HB2 | H | 1.902259 | 0.003860831 | |
88 | 1 | 8 | GLN | HB3 | H | 1.982592 | 0.006390360 | |
89 | 1 | 8 | GLN | HG2 | H | 2.273677 | 0.005441200 | |
90 | 1 | 8 | GLN | HG3 | H | 2.273677 | 0.005441200 | |
91 | 1 | 8 | GLN | HE21 | H | 6.788520 | ||
92 | 1 | 8 | GLN | HE22 | H | 6.788520 | ||
93 | 1 | 8 | GLN | C | C | 177.9145 | 0.06821282 | |
94 | 1 | 8 | GLN | CA | C | 53.42310 | 0.1239861 | |
95 | 1 | 8 | GLN | CB | C | 26.87199 | 0.003299660 | |
96 | 1 | 8 | GLN | CG | C | 30.94517 | ||
97 | 1 | 8 | GLN | N | N | 121.9438 | ||
98 | 1 | 9 | THR | H | H | 8.177625 | 0.002037710 | |
99 | 1 | 9 | THR | HA | H | 4.269274 | 0.002919870 | |
100 | 1 | 9 | THR | HB | H | 4.116970 | 0.003467721 | |
101 | 1 | 9 | THR | HG21 | H | 1.114396 | 0.008096804 | |
102 | 1 | 9 | THR | HG22 | H | 1.114396 | 0.008096804 | |
103 | 1 | 9 | THR | HG23 | H | 1.114396 | 0.008096804 | |
104 | 1 | 9 | THR | C | C | 172.9289 | ||
105 | 1 | 9 | THR | CA | C | 59.32442 | ||
106 | 1 | 9 | THR | CB | C | 67.11913 | ||
107 | 1 | 9 | THR | CG2 | C | 18.99202 | 0.04278497 | |
108 | 1 | 9 | THR | N | N | 115.8920 | ||
109 | 1 | 10 | GLU | H | H | 8.371307 | 0.002953315 | |
110 | 1 | 10 | GLU | HA | H | 4.345550 | 0.0005613347 | |
111 | 1 | 10 | GLU | HB2 | H | 2.015250 | 0.009315916 | |
112 | 1 | 10 | GLU | HB3 | H | 2.015250 | 0.009315916 | |
113 | 1 | 10 | GLU | HG2 | H | 2.328739 | 0.01255910 | |
114 | 1 | 10 | GLU | HG3 | H | 2.328739 | 0.01255910 | |
115 | 1 | 10 | GLU | C | C | 177.7577 | ||
116 | 1 | 10 | GLU | CA | C | 55.65849 | ||
117 | 1 | 10 | GLU | CB | C | 26.84515 | 0.03457221 | |
118 | 1 | 10 | GLU | CG | C | 30.98961 | 0.02775789 | |
119 | 1 | 10 | GLU | CD | C | 178.1459 | ||
120 | 1 | 10 | GLU | N | N | 122.9841 | ||
121 | 1 | 11 | SER | H | H | 8.329306 | 0.003698396 | |
122 | 1 | 11 | SER | HA | H | 4.376964 | 0.01599942 | |
123 | 1 | 11 | SER | HB2 | H | 3.768991 | 0.01592327 | |
124 | 1 | 11 | SER | HB3 | H | 3.768991 | 0.01592327 | |
125 | 1 | 11 | SER | C | C | 171.8181 | 0.04293514 | |
126 | 1 | 11 | SER | CA | C | 55.53235 | ||
127 | 1 | 11 | SER | CB | C | 61.14879 | 0.004894832 | |
128 | 1 | 11 | SER | N | N | 117.5628 | ||
129 | 1 | 12 | LYS | H | H | 8.389244 | 0.009107964 | |
130 | 1 | 12 | LYS | HA | H | 4.255401 | 0.009794527 | |
131 | 1 | 12 | LYS | HB2 | H | 1.700337 | 0.0001779602 | |
132 | 1 | 12 | LYS | HB3 | H | 1.789558 | 0.01205835 | |
133 | 1 | 12 | LYS | HG2 | H | 1.350499 | 0.008341580 | |
134 | 1 | 12 | LYS | HG3 | H | 1.350499 | 0.008341580 | |
135 | 1 | 12 | LYS | HD2 | H | 1.602273 | 0.005196976 | |
136 | 1 | 12 | LYS | HD3 | H | 1.602273 | 0.005196976 | |
137 | 1 | 12 | LYS | HE2 | H | 2.906806 | 0.002289189 | |
138 | 1 | 12 | LYS | HE3 | H | 2.906806 | 0.002289189 | |
139 | 1 | 12 | LYS | HZ1 | H | 7.429148 | ||
140 | 1 | 12 | LYS | HZ2 | H | 7.429148 | ||
141 | 1 | 12 | LYS | HZ3 | H | 7.429148 | ||
142 | 1 | 12 | LYS | C | C | 174.0476 | 0.1700200 | |
143 | 1 | 12 | LYS | CA | C | 59.25074 | 0.09638163 | |
144 | 1 | 12 | LYS | CB | C | 30.34639 | 0.03673528 | |
145 | 1 | 12 | LYS | CG | C | 22.05603 | ||
146 | 1 | 12 | LYS | CD | C | 26.41467 | 0.01452277 | |
147 | 1 | 12 | LYS | CE | C | 39.37991 | 0.02705704 | |
148 | 1 | 12 | LYS | N | N | 123.4860 | ||
149 | 1 | 13 | GLY | H | H | 8.312879 | 0.002372181 | |
150 | 1 | 13 | GLY | HA2 | H | 3.900366 | 0.03328901 | |
151 | 1 | 13 | GLY | HA3 | H | 3.900366 | 0.03328901 | |
152 | 1 | 13 | GLY | C | C | 171.4010 | 0.02362830 | |
153 | 1 | 13 | GLY | CA | C | 46.96730 | 7.703190 | |
154 | 1 | 13 | GLY | N | N | 109.8918 | ||
155 | 1 | 14 | SER | H | H | 8.053619 | 0.005127005 | |
156 | 1 | 14 | SER | HA | H | 4.332454 | 0.003359962 | |
157 | 1 | 14 | SER | HB2 | H | 3.690815 | 0.007258597 | |
158 | 1 | 14 | SER | HB3 | H | 3.690815 | 0.007258597 | |
159 | 1 | 14 | SER | C | C | 171.4716 | 0.09514693 | |
160 | 1 | 14 | SER | CA | C | 55.51757 | 0.01632430 | |
161 | 1 | 14 | SER | CB | C | 61.03828 | 0.1724792 | |
162 | 1 | 14 | SER | N | N | 115.6116 | ||
163 | 1 | 15 | PHE | H | H | 8.148329 | 0.003101419 | |
164 | 1 | 15 | PHE | HA | H | 4.609861 | 0.002186206 | |
165 | 1 | 15 | PHE | HB2 | H | 3.077026 | 0.01468404 | |
166 | 1 | 15 | PHE | HB3 | H | 2.956775 | 0.01081458 | |
167 | 1 | 15 | PHE | HD1 | H | 7.172758 | 0.008257485 | |
168 | 1 | 15 | PHE | HD2 | H | 7.172758 | 0.008257485 | |
169 | 1 | 15 | PHE | HE1 | H | 7.221096 | 0.001444152 | |
170 | 1 | 15 | PHE | HE2 | H | 7.221096 | 0.001444152 | |
171 | 1 | 15 | PHE | HZ | H | 6.717986 | 0.005903942 | |
172 | 1 | 15 | PHE | C | C | 172.7985 | 0.04264461 | |
173 | 1 | 15 | PHE | CA | C | 54.96435 | 0.02818966 | |
174 | 1 | 15 | PHE | CB | C | 36.98251 | 0.01548001 | |
175 | 1 | 15 | PHE | CG | C | 136.1857 | 0.01590700 | |
176 | 1 | 15 | PHE | CD1 | C | 129.0967 | 0.08691605 | |
177 | 1 | 15 | PHE | CD2 | C | 129.0967 | 0.08691605 | |
178 | 1 | 15 | PHE | CE1 | C | 127.1174 | 0.04496606 | |
179 | 1 | 15 | PHE | CE2 | C | 127.1174 | 0.04496606 | |
180 | 1 | 15 | PHE | CZ | C | 130.4383 | ||
181 | 1 | 15 | PHE | N | N | 121.7293 | ||
182 | 1 | 16 | SER | H | H | 8.084013 | 0.002698034 | |
183 | 1 | 16 | SER | HA | H | 4.354621 | 0.003939748 | |
184 | 1 | 16 | SER | HB2 | H | 3.702194 | 0.01115444 | |
185 | 1 | 16 | SER | HB3 | H | 3.702194 | 0.01115444 | |
186 | 1 | 16 | SER | C | C | 171.1302 | 0.06384532 | |
187 | 1 | 16 | SER | CA | C | 55.44815 | ||
188 | 1 | 16 | SER | CB | C | 61.21620 | 0.004293387 | |
189 | 1 | 16 | SER | N | N | 117.3807 | ||
190 | 1 | 17 | ILE | H | H | 7.995955 | 0.002212053 | |
191 | 1 | 17 | ILE | HA | H | 4.015921 | 0.006676882 | |
192 | 1 | 17 | ILE | HB | H | 1.673567 | 0.004844587 | |
193 | 1 | 17 | ILE | HG12 | H | 1.028775 | 0.001970407 | |
194 | 1 | 17 | ILE | HG13 | H | 1.028775 | 0.001970407 | |
195 | 1 | 17 | ILE | HG21 | H | 0.7622065 | 0.01060987 | |
196 | 1 | 17 | ILE | HG22 | H | 0.7622065 | 0.01060987 | |
197 | 1 | 17 | ILE | HG23 | H | 0.7622065 | 0.01060987 | |
198 | 1 | 17 | ILE | HD11 | H | 0.6389086 | 0.007952904 | |
199 | 1 | 17 | ILE | HD12 | H | 0.6389086 | 0.007952904 | |
200 | 1 | 17 | ILE | HD13 | H | 0.6389086 | 0.007952904 | |
201 | 1 | 17 | ILE | C | C | 172.8884 | 0.06203792 | |
202 | 1 | 17 | ILE | CA | C | 58.42304 | 0.007391531 | |
203 | 1 | 17 | ILE | CB | C | 36.22970 | ||
204 | 1 | 17 | ILE | CG1 | C | 24.67540 | 0.004940619 | |
205 | 1 | 17 | ILE | CD1 | C | 10.28268 | 0.005015655 | |
206 | 1 | 17 | ILE | CG2 | C | 14.63041 | 0.003052630 | |
207 | 1 | 17 | ILE | N | N | 122.7015 | ||
208 | 1 | 18 | GLN | H | H | 8.181992 | 0.005136954 | |
209 | 1 | 18 | GLN | HA | H | 4.243358 | 0.004519011 | |
210 | 1 | 18 | GLN | HB2 | H | 1.947960 | 0.001689176 | |
211 | 1 | 18 | GLN | HB3 | H | 1.912862 | 0.001179646 | |
212 | 1 | 18 | GLN | HG2 | H | 2.178421 | 0.01060951 | |
213 | 1 | 18 | GLN | HG3 | H | 2.178421 | 0.01060951 | |
214 | 1 | 18 | GLN | HE21 | H | 6.718527 | ||
215 | 1 | 18 | GLN | HE22 | H | 6.718527 | ||
216 | 1 | 18 | GLN | C | C | 177.8848 | 0.04039243 | |
217 | 1 | 18 | GLN | CA | C | 53.26870 | 0.5244361 | |
218 | 1 | 18 | GLN | CB | C | 26.83730 | 0.001306096 | |
219 | 1 | 18 | GLN | CG | C | 31.10439 | 0.02407962 | |
220 | 1 | 18 | GLN | N | N | 124.4529 | ||
221 | 1 | 19 | TYR | H | H | 7.904573 | 0.006861148 | |
222 | 1 | 19 | TYR | HA | H | 4.382918 | 0.001739699 | |
223 | 1 | 19 | TYR | HB2 | H | 3.036356 | 0.002595398 | |
224 | 1 | 19 | TYR | HB3 | H | 2.785984 | 0.01103914 | |
225 | 1 | 19 | TYR | HD1 | H | 7.031104 | 0.005013801 | |
226 | 1 | 19 | TYR | HD2 | H | 7.031104 | 0.005013801 | |
227 | 1 | 19 | TYR | HE1 | H | 6.723 | ||
228 | 1 | 19 | TYR | HE2 | H | 6.723 | ||
229 | 1 | 19 | TYR | CA | C | 55.72105 | 0.07114336 | |
230 | 1 | 19 | TYR | CB | C | 36.42429 | 0.01298664 | |
231 | 1 | 19 | TYR | CG | C | 128.9500 | 0.008132853 | |
232 | 1 | 19 | TYR | CD1 | C | 130.4686 | 0.01328327 | |
233 | 1 | 19 | TYR | CD2 | C | 130.4686 | 0.01328327 | |
234 | 1 | 19 | TYR | CE1 | C | 115.439 | ||
235 | 1 | 19 | TYR | CE2 | C | 115.439 | ||
236 | 1 | 19 | TYR | CZ | C | 154.3139 | 0.02608214 | |
237 | 1 | 19 | TYR | N | N | 125.6817 |