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Scalar coupling χ2using DFT2 parameters for Ala5 in each backbone parameter combination
| ff99SBφ | mod1φ | mod2φ | mod3φ | mod4φ | mod5φ | |
|---|---|---|---|---|---|---|
| ff99SBψ | 1.70±0.09 | 1.22±0.03 | 1.20±0.08 | 1.11±0.01 | 1.20±0.02 | 1.51±0.02 |
| mod1ψ | 1.59±0.05 | 1.79±0.03 | 1.31±0.02 | 1.39±0.03 | 1.40±0.05 | 1.41±0.05 |
| mod2ψ | 1.89±0.30 | 1.41±0.06 | 1.31±0.05 | 2.14±0.64 | 1.79±0.35 | 1.45±0.16 |
| mod3ψ | 1.71±0.03 | 1.46±0.03 | 1.52±0.19 | 1.36±0.04 | 1.56±0.05 | 2.03±0.05 |
| mod4ψ | 2.04±0.21 | 1.76±0.08 | 1.66±0.05 | 1.46±0.13 | 1.89±0.04 | 2.25±0.37 |
