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. 2015 Apr 16;11(6):2729–2742. doi: 10.1021/ct501025q

Table 7. r(UUUU)a.

  NMR parmbsc0 parm99χ_Yil ff10 parmTor
1–2 stack none 5.5% 15.7% 13.8% 21.0%
2–3 stack none 6.3% 22.1% 12.3% 20.6%
3–4 stack none 4.5% 9.1% 8.3% 21.4%
1–3 stack none 50.6% 36.1% 33.2% 15.4%
1–4 stack none 1.8% 2.3% 2.9% 7.2%
2–4 stack none 30.8% 11.5% 12.8% 7.2%
1–3–2 intercalation none 0.0% 3.1% 0.3% 3.8%
3–1–4 intercalation none 0.1% 4.2% 3.3% 1.5%
random coil possible 27.6% 21.6% 30.2% 28.1%
β RMSD (Hz) T 0.1 0.1 0.1 6.4
ϵ RMSD (Hz) cf. Table 2 1.3 1.2 1.5 2.2
γ RMSD (Hz) cf. Table 2 0.9 1.4 0.7 0.5
suger pucker RMSD (Hz) cf. Table 2 2.3 0.6 1.2 0.7
a

Cf. Table 6.