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. Author manuscript; available in PMC: 2015 Jul 21.
Published in final edited form as: J Am Chem Soc. 2009 Apr 22;131(15):5495–5505. doi: 10.1021/ja808286x

Table 2.

Properties of calculated 25 lowest energy structures of 10 and 12.

Neu2en/L-Glu-6 (10) L-Glu/Neu2en-6 (12)
r.m.s.d. for Neu2en and L-Glu backbone, Å 0.867 ±0.384 0.699 ±0.220
r.m.s.d. for Non-H atoms, including side chains, Å 1.520 ±0.375 1.422 ±0.280
Inter-residue amide H bonds 3 4
Total Number of NOEs 82 76
Final Energy, kcal/mol 352.289 354.169