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Comparison of the Experimental and MD-Deriveda 3JHNα Couplings for 1, 1*, 1-α, and 1-β
| 1 | 1* | 1-α | 1-β | |
|---|---|---|---|---|
| Ile2 | 6.6 (7.4 ± 1.9) | (8.3 ± 1.7) | 7.9 (7.1 ± 2.0) | 6.6 (7.0 ± 1.6) |
| Thr3 | 7.0 (8.3 ± 1.7) | (6.4 ± 2.0) | 7.4 (7.0 ± 2.0) | 6.5 (8.3 ± 1.2) |
| Asn5 | 7.0 (7.6 ± 1.6) | (8.9 ± 1.3) | 7.5 (6.2 ± 1.3) | 9.6 (8.6 ± 1.2) |
| Thr7 | 7.0 (4.5 ± 1.7) | (8.9 ± 1.3) | 7.5 (5.3 ± 1.3) | 6.3 (7.0 ± 2.0) |
In Hz, computed value with standard deviations in parentheses. Experimental values for 1 and 1-β obtained from ref 15.
