NMR structure of Casocidin-II antimicrobial peptide in 60% TFE
ID | Entity ID | Seq ID | Comp ID | Atom ID | Atom type | Val | Val err | Ambig. code |
---|---|---|---|---|---|---|---|---|
1 | 1 | 1 | THR | HA | H | 4.14 | 0.01 | 1 |
2 | 1 | 1 | THR | HB | H | 4.57 | 0.01 | 1 |
3 | 1 | 1 | THR | HG21 | H | 1.46 | 0.01 | 1 |
4 | 1 | 1 | THR | HG22 | H | 1.46 | 0.01 | 1 |
5 | 1 | 1 | THR | HG23 | H | 1.46 | 0.01 | 1 |
6 | 1 | 2 | LYS | H | H | 8.94 | 0.01 | 1 |
7 | 1 | 2 | LYS | HA | H | 4.30 | 0.01 | 1 |
8 | 1 | 2 | LYS | HB2 | H | 1.93 | 0.01 | 2 |
9 | 1 | 2 | LYS | HB3 | H | 1.89 | 0.01 | 2 |
10 | 1 | 2 | LYS | HG2 | H | 1.56 | 0.01 | 2 |
11 | 1 | 2 | LYS | HG3 | H | 1.53 | 0.01 | 2 |
12 | 1 | 2 | LYS | HD2 | H | 1.76 | 0.01 | 1 |
13 | 1 | 2 | LYS | HD3 | H | 1.76 | 0.01 | 1 |
14 | 1 | 2 | LYS | HE2 | H | 3.04 | 0.01 | 1 |
15 | 1 | 2 | LYS | HE3 | H | 3.04 | 0.01 | 1 |
16 | 1 | 3 | LEU | H | H | 7.87 | 0.01 | 1 |
17 | 1 | 3 | LEU | HA | H | 4.40 | 0.01 | 1 |
18 | 1 | 3 | LEU | HB2 | H | 1.70 | 0.01 | 2 |
19 | 1 | 3 | LEU | HB3 | H | 1.67 | 0.01 | 2 |
20 | 1 | 3 | LEU | HD11 | H | 0.99 | 0.01 | 2 |
21 | 1 | 3 | LEU | HD12 | H | 0.99 | 0.01 | 2 |
22 | 1 | 3 | LEU | HD13 | H | 0.99 | 0.01 | 2 |
23 | 1 | 3 | LEU | HD21 | H | 0.94 | 0.01 | 2 |
24 | 1 | 3 | LEU | HD22 | H | 0.94 | 0.01 | 2 |
25 | 1 | 3 | LEU | HD23 | H | 0.94 | 0.01 | 2 |
26 | 1 | 4 | THR | H | H | 7.76 | 0.01 | 1 |
27 | 1 | 4 | THR | HA | H | 4.24 | 0.01 | 1 |
28 | 1 | 4 | THR | HB | H | 4.49 | 0.01 | 1 |
29 | 1 | 4 | THR | HG21 | H | 1.34 | 0.01 | 1 |
30 | 1 | 4 | THR | HG22 | H | 1.34 | 0.01 | 1 |
31 | 1 | 4 | THR | HG23 | H | 1.34 | 0.01 | 1 |
32 | 1 | 5 | GLU | H | H | 8.28 | 0.01 | 1 |
33 | 1 | 5 | GLU | HA | H | 4.13 | 0.01 | 1 |
34 | 1 | 5 | GLU | HB2 | H | 2.23 | 0.01 | 1 |
35 | 1 | 5 | GLU | HB3 | H | 2.23 | 0.01 | 1 |
36 | 1 | 5 | GLU | HG2 | H | 2.56 | 0.01 | 1 |
37 | 1 | 5 | GLU | HG3 | H | 2.56 | 0.01 | 1 |
38 | 1 | 6 | GLU | H | H | 8.32 | 0.01 | 1 |
39 | 1 | 6 | GLU | HA | H | 4.18 | 0.01 | 1 |
40 | 1 | 6 | GLU | HB2 | H | 2.31 | 0.01 | 2 |
41 | 1 | 6 | GLU | HB3 | H | 2.19 | 0.01 | 2 |
42 | 1 | 6 | GLU | HG2 | H | 2.61 | 0.01 | 2 |
43 | 1 | 6 | GLU | HG3 | H | 2.55 | 0.01 | 2 |
44 | 1 | 7 | GLU | H | H | 8.22 | 0.01 | 1 |
45 | 1 | 7 | GLU | HA | H | 4.10 | 0.01 | 1 |
46 | 1 | 7 | GLU | HB2 | H | 2.49 | 0.01 | 2 |
47 | 1 | 7 | GLU | HB3 | H | 2.36 | 0.01 | 2 |
48 | 1 | 7 | GLU | HG2 | H | 2.62 | 0.01 | 1 |
49 | 1 | 7 | GLU | HG3 | H | 2.62 | 0.01 | 1 |
50 | 1 | 8 | LYS | H | H | 8.35 | 0.01 | 1 |
51 | 1 | 8 | LYS | HA | H | 4.00 | 0.01 | 1 |
52 | 1 | 8 | LYS | HB2 | H | 1.99 | 0.01 | 1 |
53 | 1 | 8 | LYS | HB3 | H | 1.99 | 0.01 | 1 |
54 | 1 | 8 | LYS | HG2 | H | 1.46 | 0.01 | 2 |
55 | 1 | 8 | LYS | HG3 | H | 1.48 | 0.01 | 2 |
56 | 1 | 8 | LYS | HD2 | H | 1.75 | 0.01 | 1 |
57 | 1 | 8 | LYS | HD3 | H | 1.75 | 0.01 | 1 |
58 | 1 | 8 | LYS | HE2 | H | 2.99 | 0.01 | 1 |
59 | 1 | 8 | LYS | HE3 | H | 2.99 | 0.01 | 1 |
60 | 1 | 9 | ASN | H | H | 8.23 | 0.01 | 1 |
61 | 1 | 9 | ASN | HA | H | 4.57 | 0.01 | 1 |
62 | 1 | 9 | ASN | HB2 | H | 3.02 | 0.01 | 2 |
63 | 1 | 9 | ASN | HB3 | H | 2.88 | 0.01 | 2 |
64 | 1 | 9 | ASN | HD21 | H | 7.43 | 0.01 | 2 |
65 | 1 | 9 | ASN | HD22 | H | 6.74 | 0.01 | 2 |
66 | 1 | 10 | ARG | H | H | 8.18 | 0.01 | 1 |
67 | 1 | 10 | ARG | HA | H | 4.21 | 0.01 | 1 |
68 | 1 | 10 | ARG | HB2 | H | 2.09 | 0.01 | 2 |
69 | 1 | 10 | ARG | HB3 | H | 2.07 | 0.01 | 2 |
70 | 1 | 10 | ARG | HG2 | H | 1.92 | 0.01 | 2 |
71 | 1 | 10 | ARG | HG3 | H | 1.74 | 0.01 | 2 |
72 | 1 | 10 | ARG | HD2 | H | 3.27 | 0.01 | 1 |
73 | 1 | 10 | ARG | HD3 | H | 3.27 | 0.01 | 1 |
74 | 1 | 10 | ARG | HE | H | 7.15 | 0.01 | 1 |
75 | 1 | 11 | LEU | H | H | 8.43 | 0.01 | 1 |
76 | 1 | 11 | LEU | HA | H | 4.22 | 0.01 | 1 |
77 | 1 | 11 | LEU | HB2 | H | 1.95 | 0.01 | 2 |
78 | 1 | 11 | LEU | HB3 | H | 1.93 | 0.01 | 2 |
79 | 1 | 11 | LEU | HG | H | 1.66 | 0.01 | 1 |
80 | 1 | 11 | LEU | HD11 | H | 1.00 | 0.01 | 2 |
81 | 1 | 11 | LEU | HD12 | H | 1.00 | 0.01 | 2 |
82 | 1 | 11 | LEU | HD13 | H | 1.00 | 0.01 | 2 |
83 | 1 | 11 | LEU | HD21 | H | 0.93 | 0.01 | 2 |
84 | 1 | 11 | LEU | HD22 | H | 0.93 | 0.01 | 2 |
85 | 1 | 11 | LEU | HD23 | H | 0.93 | 0.01 | 2 |
86 | 1 | 12 | ASN | H | H | 8.31 | 0.01 | 1 |
87 | 1 | 12 | ASN | HA | H | 4.52 | 0.01 | 1 |
88 | 1 | 12 | ASN | HB2 | H | 3.05 | 0.01 | 2 |
89 | 1 | 12 | ASN | HB3 | H | 2.87 | 0.01 | 2 |
90 | 1 | 12 | ASN | HD21 | H | 7.67 | 0.01 | 2 |
91 | 1 | 12 | ASN | HD22 | H | 6.77 | 0.01 | 2 |
92 | 1 | 13 | PHE | H | H | 8.15 | 0.01 | 1 |
93 | 1 | 13 | PHE | HA | H | 4.34 | 0.01 | 1 |
94 | 1 | 13 | PHE | HB2 | H | 3.42 | 0.01 | 2 |
95 | 1 | 13 | PHE | HB3 | H | 3.35 | 0.01 | 2 |
96 | 1 | 13 | PHE | HD1 | H | 7.26 | 0.01 | 3 |
97 | 1 | 13 | PHE | HD2 | H | 7.26 | 0.01 | 3 |
98 | 1 | 13 | PHE | HE1 | H | 7.31 | 0.01 | 3 |
99 | 1 | 13 | PHE | HE2 | H | 7.31 | 0.01 | 3 |
100 | 1 | 13 | PHE | HZ | H | 7.28 | 0.01 | 1 |
101 | 1 | 14 | LEU | H | H | 8.51 | 0.01 | 1 |
102 | 1 | 14 | LEU | HA | H | 4.03 | 0.01 | 1 |
103 | 1 | 14 | LEU | HB2 | H | 2.03 | 0.01 | 2 |
104 | 1 | 14 | LEU | HB3 | H | 1.98 | 0.01 | 2 |
105 | 1 | 14 | LEU | HG | H | 1.66 | 0.01 | 1 |
106 | 1 | 14 | LEU | HD11 | H | 1.00 | 0.01 | 2 |
107 | 1 | 14 | LEU | HD12 | H | 1.00 | 0.01 | 2 |
108 | 1 | 14 | LEU | HD13 | H | 1.00 | 0.01 | 2 |
109 | 1 | 14 | LEU | HD21 | H | 0.95 | 0.01 | 2 |
110 | 1 | 14 | LEU | HD22 | H | 0.95 | 0.01 | 2 |
111 | 1 | 14 | LEU | HD23 | H | 0.95 | 0.01 | 2 |
112 | 1 | 15 | LYS | H | H | 8.51 | 0.01 | 1 |
113 | 1 | 15 | LYS | HA | H | 3.97 | 0.01 | 1 |
114 | 1 | 15 | LYS | HB2 | H | 2.07 | 0.01 | 2 |
115 | 1 | 15 | LYS | HB3 | H | 2.00 | 0.01 | 2 |
116 | 1 | 15 | LYS | HG2 | H | 1.48 | 0.01 | 1 |
117 | 1 | 15 | LYS | HG3 | H | 1.48 | 0.01 | 1 |
118 | 1 | 15 | LYS | HD2 | H | 1.72 | 0.01 | 1 |
119 | 1 | 15 | LYS | HD3 | H | 1.72 | 0.01 | 1 |
120 | 1 | 15 | LYS | HE2 | H | 3.00 | 0.01 | 1 |
121 | 1 | 15 | LYS | HE3 | H | 3.00 | 0.01 | 1 |
122 | 1 | 16 | LYS | H | H | 7.87 | 0.01 | 1 |
123 | 1 | 16 | LYS | HA | H | 4.18 | 0.01 | 1 |
124 | 1 | 16 | LYS | HB2 | H | 2.05 | 0.01 | 2 |
125 | 1 | 16 | LYS | HB3 | H | 1.94 | 0.01 | 2 |
126 | 1 | 16 | LYS | HG2 | H | 1.48 | 0.01 | 1 |
127 | 1 | 16 | LYS | HG3 | H | 1.48 | 0.01 | 1 |
128 | 1 | 16 | LYS | HD2 | H | 1.69 | 0.01 | 1 |
129 | 1 | 16 | LYS | HD3 | H | 1.69 | 0.01 | 1 |
130 | 1 | 16 | LYS | HE2 | H | 3.01 | 0.01 | 1 |
131 | 1 | 16 | LYS | HE3 | H | 3.01 | 0.01 | 1 |
132 | 1 | 17 | ILE | H | H | 8.31 | 0.01 | 1 |
133 | 1 | 17 | ILE | HA | H | 3.90 | 0.01 | 1 |
134 | 1 | 17 | ILE | HB | H | 1.85 | 0.01 | 1 |
135 | 1 | 17 | ILE | HG12 | H | 1.31 | 0.01 | 2 |
136 | 1 | 17 | ILE | HG13 | H | 1.14 | 0.01 | 2 |
137 | 1 | 17 | ILE | HG21 | H | 0.80 | 0.01 | 1 |
138 | 1 | 17 | ILE | HG22 | H | 0.80 | 0.01 | 1 |
139 | 1 | 17 | ILE | HG23 | H | 0.80 | 0.01 | 1 |
140 | 1 | 17 | ILE | HD11 | H | 0.72 | 0.01 | 1 |
141 | 1 | 17 | ILE | HD12 | H | 0.72 | 0.01 | 1 |
142 | 1 | 17 | ILE | HD13 | H | 0.72 | 0.01 | 1 |
143 | 1 | 18 | SER | H | H | 8.16 | 0.01 | 1 |
144 | 1 | 18 | SER | HA | H | 4.29 | 0.01 | 1 |
145 | 1 | 18 | SER | HB2 | H | 4.10 | 0.01 | 2 |
146 | 1 | 18 | SER | HB3 | H | 4.03 | 0.01 | 2 |
147 | 1 | 19 | GLN | H | H | 7.79 | 0.01 | 1 |
148 | 1 | 19 | GLN | HA | H | 4.21 | 0.01 | 1 |
149 | 1 | 19 | GLN | HB2 | H | 2.24 | 0.01 | 2 |
150 | 1 | 19 | GLN | HB3 | H | 2.19 | 0.01 | 2 |
151 | 1 | 19 | GLN | HG2 | H | 2.63 | 0.01 | 2 |
152 | 1 | 19 | GLN | HG3 | H | 2.46 | 0.01 | 2 |
153 | 1 | 19 | GLN | HE21 | H | 7.36 | 0.01 | 2 |
154 | 1 | 19 | GLN | HE22 | H | 6.66 | 0.01 | 2 |
155 | 1 | 20 | ARG | H | H | 7.81 | 0.01 | 1 |
156 | 1 | 20 | ARG | HA | H | 4.16 | 0.01 | 1 |
157 | 1 | 20 | ARG | HB2 | H | 1.86 | 0.01 | 1 |
158 | 1 | 20 | ARG | HB3 | H | 1.86 | 0.01 | 1 |
159 | 1 | 20 | ARG | HG2 | H | 1.53 | 0.01 | 1 |
160 | 1 | 20 | ARG | HG3 | H | 1.53 | 0.01 | 1 |
161 | 1 | 20 | ARG | HD2 | H | 3.12 | 0.01 | 1 |
162 | 1 | 20 | ARG | HD3 | H | 3.12 | 0.01 | 1 |
163 | 1 | 20 | ARG | HE | H | 7.08 | 0.01 | 1 |
164 | 1 | 21 | TYR | H | H | 7.97 | 0.01 | 1 |
165 | 1 | 21 | TYR | HA | H | 4.52 | 0.01 | 1 |
166 | 1 | 21 | TYR | HB2 | H | 3.23 | 0.01 | 2 |
167 | 1 | 21 | TYR | HB3 | H | 3.02 | 0.01 | 2 |
168 | 1 | 21 | TYR | HD1 | H | 7.17 | 0.01 | 3 |
169 | 1 | 21 | TYR | HD2 | H | 7.17 | 0.01 | 3 |
170 | 1 | 21 | TYR | HE1 | H | 6.81 | 0.01 | 3 |
171 | 1 | 21 | TYR | HE2 | H | 6.81 | 0.01 | 3 |
172 | 1 | 22 | GLN | H | H | 7.97 | 0.01 | 1 |
173 | 1 | 22 | GLN | HA | H | 4.18 | 0.01 | 1 |
174 | 1 | 22 | GLN | HB2 | H | 2.15 | 0.01 | 1 |
175 | 1 | 22 | GLN | HB3 | H | 2.15 | 0.01 | 1 |
176 | 1 | 22 | GLN | HG2 | H | 2.47 | 0.01 | 2 |
177 | 1 | 22 | GLN | HG3 | H | 2.41 | 0.01 | 2 |
178 | 1 | 22 | GLN | HE21 | H | 7.23 | 0.01 | 2 |
179 | 1 | 22 | GLN | HE22 | H | 6.57 | 0.01 | 2 |
180 | 1 | 23 | LYS | H | H | 7.88 | 0.01 | 1 |
181 | 1 | 23 | LYS | HA | H | 4.19 | 0.01 | 1 |
182 | 1 | 23 | LYS | HB2 | H | 1.75 | 0.01 | 2 |
183 | 1 | 23 | LYS | HB3 | H | 1.69 | 0.01 | 2 |
184 | 1 | 23 | LYS | HG2 | H | 1.36 | 0.01 | 2 |
185 | 1 | 23 | LYS | HG3 | H | 1.31 | 0.01 | 2 |
186 | 1 | 23 | LYS | HD2 | H | 1.65 | 0.01 | 1 |
187 | 1 | 23 | LYS | HD3 | H | 1.65 | 0.01 | 1 |
188 | 1 | 23 | LYS | HE2 | H | 2.97 | 0.01 | 1 |
189 | 1 | 23 | LYS | HE3 | H | 2.97 | 0.01 | 1 |
190 | 1 | 24 | PHE | H | H | 7.77 | 0.01 | 1 |
191 | 1 | 24 | PHE | HA | H | 4.61 | 0.01 | 1 |
192 | 1 | 24 | PHE | HB2 | H | 3.23 | 0.01 | 2 |
193 | 1 | 24 | PHE | HB3 | H | 3.06 | 0.01 | 2 |
194 | 1 | 24 | PHE | HD1 | H | 7.29 | 0.01 | 3 |
195 | 1 | 24 | PHE | HD2 | H | 7.29 | 0.01 | 3 |
196 | 1 | 24 | PHE | HE1 | H | 7.32 | 0.01 | 3 |
197 | 1 | 24 | PHE | HE2 | H | 7.32 | 0.01 | 3 |
198 | 1 | 25 | ALA | H | H | 7.85 | 0.01 | 1 |
199 | 1 | 25 | ALA | HA | H | 4.36 | 0.01 | 1 |
200 | 1 | 25 | ALA | HB1 | H | 1.36 | 0.01 | 1 |
201 | 1 | 25 | ALA | HB2 | H | 1.36 | 0.01 | 1 |
202 | 1 | 25 | ALA | HB3 | H | 1.36 | 0.01 | 1 |
203 | 1 | 26 | LEU | H | H | 7.59 | 0.01 | 1 |
204 | 1 | 26 | LEU | HA | H | 4.57 | 0.01 | 1 |
205 | 1 | 26 | LEU | HB2 | H | 1.67 | 0.01 | 2 |
206 | 1 | 26 | LEU | HB3 | H | 1.64 | 0.01 | 2 |
207 | 1 | 26 | LEU | HG | H | 1.74 | 0.01 | 1 |
208 | 1 | 26 | LEU | HD11 | H | 1.01 | 0.01 | 2 |
209 | 1 | 26 | LEU | HD12 | H | 1.01 | 0.01 | 2 |
210 | 1 | 26 | LEU | HD13 | H | 1.01 | 0.01 | 2 |
211 | 1 | 26 | LEU | HD21 | H | 0.97 | 0.01 | 2 |
212 | 1 | 26 | LEU | HD22 | H | 0.97 | 0.01 | 2 |
213 | 1 | 26 | LEU | HD23 | H | 0.97 | 0.01 | 2 |
214 | 1 | 27 | PRO | HA | H | 4.33 | 0.01 | 1 |
215 | 1 | 27 | PRO | HB2 | H | 2.27 | 0.01 | 2 |
216 | 1 | 27 | PRO | HB3 | H | 1.76 | 0.01 | 2 |
217 | 1 | 27 | PRO | HG2 | H | 2.05 | 0.01 | 1 |
218 | 1 | 27 | PRO | HG3 | H | 2.05 | 0.01 | 1 |
219 | 1 | 27 | PRO | HD2 | H | 3.80 | 0.01 | 2 |
220 | 1 | 27 | PRO | HD3 | H | 3.61 | 0.01 | 2 |
221 | 1 | 28 | GLN | H | H | 8.21 | 0.01 | 1 |
222 | 1 | 28 | GLN | HA | H | 4.14 | 0.01 | 1 |
223 | 1 | 28 | GLN | HB2 | H | 2.02 | 0.01 | 1 |
224 | 1 | 28 | GLN | HB3 | H | 2.02 | 0.01 | 1 |
225 | 1 | 28 | GLN | HG2 | H | 2.27 | 0.01 | 1 |
226 | 1 | 28 | GLN | HG3 | H | 2.27 | 0.01 | 1 |
227 | 1 | 28 | GLN | HE21 | H | 7.27 | 0.01 | 2 |
228 | 1 | 28 | GLN | HE22 | H | 6.48 | 0.01 | 2 |
229 | 1 | 29 | TYR | H | H | 7.66 | 0.01 | 1 |
230 | 1 | 29 | TYR | HA | H | 4.58 | 0.01 | 1 |
231 | 1 | 29 | TYR | HB2 | H | 3.16 | 0.01 | 2 |
232 | 1 | 29 | TYR | HB3 | H | 3.06 | 0.01 | 2 |
233 | 1 | 29 | TYR | HD1 | H | 7.14 | 0.01 | 3 |
234 | 1 | 29 | TYR | HD2 | H | 7.14 | 0.01 | 3 |
235 | 1 | 29 | TYR | HE1 | H | 6.84 | 0.01 | 3 |
236 | 1 | 29 | TYR | HE2 | H | 6.84 | 0.01 | 3 |
237 | 1 | 30 | LEU | H | H | 7.62 | 0.01 | 1 |
238 | 1 | 30 | LEU | HA | H | 4.39 | 0.01 | 1 |
239 | 1 | 30 | LEU | HB2 | H | 1.67 | 0.01 | 2 |
240 | 1 | 30 | LEU | HB3 | H | 1.65 | 0.01 | 2 |
241 | 1 | 30 | LEU | HG | H | 1.63 | 0.01 | 1 |
242 | 1 | 30 | LEU | HD11 | H | 0.93 | 0.01 | 2 |
243 | 1 | 30 | LEU | HD12 | H | 0.93 | 0.01 | 2 |
244 | 1 | 30 | LEU | HD13 | H | 0.93 | 0.01 | 2 |
245 | 1 | 30 | LEU | HD21 | H | 0.96 | 0.01 | 2 |
246 | 1 | 30 | LEU | HD22 | H | 0.96 | 0.01 | 2 |
247 | 1 | 30 | LEU | HD23 | H | 0.96 | 0.01 | 2 |
248 | 1 | 31 | LYS | H | H | 7.67 | 0.01 | 1 |
249 | 1 | 31 | LYS | HA | H | 4.37 | 0.01 | 1 |
250 | 1 | 31 | LYS | HB2 | H | 1.97 | 0.01 | 2 |
251 | 1 | 31 | LYS | HB3 | H | 1.84 | 0.01 | 2 |
252 | 1 | 31 | LYS | HG2 | H | 1.48 | 0.01 | 1 |
253 | 1 | 31 | LYS | HG3 | H | 1.48 | 0.01 | 1 |
254 | 1 | 31 | LYS | HE2 | H | 2.97 | 0.01 | 1 |
255 | 1 | 31 | LYS | HE3 | H | 2.97 | 0.01 | 1 |