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

Table 9. r(GACC)a.

  NMR parm99 parmbsc0 parm99χ_Yil ff10 parmTor
1–2 stack present 42.6% 55.4% 51.4% 35.4% 17.4%
2–3 stack present 33.1% 27.4% 68.0% 68.3% 76.6%
3–4 stack present 11.9% 11.7% 47.4% 31.1% 13.3%
1–3 stack none 19.5% 12.1% 5.0% 12.2% 3.1%
1–4 stack none 4.6% 4.3% 9.7% 21.9% 17.9%
2–4 stack none 17.7% 13.2% 7.3% 8.5% 3.3%
1–3–2 intercalation none 0.1% 0.1% 7.7% 10.7% 30.1%
3–1–4 intercalation none 0.1% 0.0% 4.2% 4.9% 13.8%
random coil none 14.9% 14.0% 3.3% 3.2% 3.7%
β RMSD (Hz) T 1.0 1.2 0.4 0.6 3.3
ϵ RMSD (Hz) cf. Table 2 3.5 3.4 2.3 2.6 5.1
γ RMSD (Hz) cf. Table 2 1.4 0.9 1.1 0.8 1.3
suger pucker RMSD (Hz) cf. Table 2 3.2 2.8 0.4 1.3 1.7
a

Cf. Table 6.