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Summary of the NMR-derived constraints used for MD with TAV calculations
| Interproton upper distance bounds from ROEs | Peptide |
||||
|---|---|---|---|---|---|
| IPK | IPR | KKP | Tat1 | Tat2 | |
| total number | 51 | 49 | 57 | 24 | 34 |
| intraresidue | 40 | 38 | 40 | 18 | 28 |
| i, i+1 | 11 | 10 | 16 | 6 | 6 |
| i, i+2 | 0 | 1 | 1 | 0 | 0 |
| Total dihedral angle restraints (phi) | 9 | 8 | 8 | 3 | 3 |
