Table 2.
Interatomic Distances Measured by NMR or from the Wild-Type MD Simulations
| Atom Pairs | X Raya (Å) | NMR (Native, Å) | NMR (Fibril, Å) | WT MD (Run 1, Å) | WT MD (Run 2, Å) | WT MD (Run 3, Å) |
|---|---|---|---|---|---|---|
| L12@C-Y105@Cα | 5.7 | <6 | <6 | 6.2 | 5.6 | 6.4 |
| P24@C-L17@Cα | 4.6 | <6 | >6 | 4.8 | 5.2 | 5.4 |
| H31@C-S46@Cα | 5.1 | <6 | <6 | 5.4 | 5.4 | 5.4 |
| F33@C-Y69@Cα | 4.3 | <6 | <6 | 4.6 | 4.6 | 4.5 |
| A36@C-D39@Cα | 4.5 | <6b | >6b | 7.2 | 7.2 | 7.2 |
| G47@C-V30@Cα | 4.8 | <6 | <6c | 4.8 | 6.3 | 4.9 |
| L55@C-M13@Cα | 4.7 | <6 | <6 | 4.4 | 6.3 | 5.2 |
| I73@C-V30@Cα | 5.4 | <6 | <6c | 5.6 | 5.4 | 5.1 |
| I73@C-A91@Cα | 5.1 | <6 | <6d | 5.1 | 5.5 | 5 |
| F87@C-Y114@Cα | 6.1 | <6 | >6 | 6.9 | 7.3 | 7.1 |
| F95@C-Y69@Cα | 5 | <6 | <6 | 6 | 4.8 | 4.8 |
| I107@C-V14@Cα | 4.4 | <6 | <6d | 4.6 | 4.8 | 4.4 |
| L110@C-Y116@Cα | 4.5 | <6 | <6 | 9.8 | 5.7 | 5.9 |
| L111@C-Y116@Cα | 5.3 | <6 | <6 | 9.2 | 4.8 | 5.1 |
| V121@C-Y105@Cα | 4.7 | <6 | <6 | 10 | 5.4 | 4.8 |
a
Chain A of PDB: 1TTA was used.
b
This distance was dependent on the mixing time.
c
This distance was dependent on the TTR variant.
d
This distance was calculated for V30M TTR.