Table 1 Summary of LeuEnk H-bonding.

From: Reconstructing the infrared spectrum of a peptide from representative conformers of the full canonical ensemble

Cluster

〈sA〉

〈sD〉

Most probable (sA, sD)

w%

1

1.82 ± 0.64

1.69 ± 0.78

(1,1) 49%

13.0%

2

1.71 ± 0.56

1.92 ± 0.74

(1,3) 52%

4.6%

3

1.41 ± 0.26

1.67 ± 0.58

(1,1) 37%

9.8%

4

1.54 ± 0.40

1.69 ± 0.57

(1,1) 40%

14.2%

5

1.59 ± 0.42

1.77 ± 0.48

(1,2) 30%

20.1%

6

1.53 ± 0.40

1.65 ± 0.41

(1,1) 34%

2.5%

7

1.34 ± 0.29

1.74 ± 0.31

(1,2) 42%

29.3%

8

1.95 ± 0.01

0.95 ± 0.01

(2,1) 60%

0.2%

9

1.67 ± 0.42

1.82 ± 0.58

(2,1) 30%

6.3%

  1. 〈sD〉 and 〈sA〉 denotes the weighted averaged number of donated and accepted NH⋯O and its standard deviation. w quantifies the weight of each cluster with respect to the relative population of each cluster to the total number of conformers found in the REMD trajectory at 300 K. Most probable (two-dimensional) H-bonding configurations are given as tuples along with their joint probability.
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