Hirano, "Conformational analysis of 1,2-dimethoxyethane by ab initio molecular orbital and molecular mechanics calculations: stabilization of the TGG' rotamer
by the 1,5 C[H.sub.3]/O nonbonding attractive interaction," The Journal of Physical Chemistry, vol.
In contrast, when adjusted for the rotamer
(see Results), we have some confidence that lysine 132 in Air-CCAPR1-Like and lysine 113 in Air-AAR1 -Like were indeed oriented toward the inner core of the protein (Fig.
angles ([degrees]) 1.12 Protein residues 2077 Ramachandran plot Most favoured (%) 96.6 Allowed (%) 3.2 Outliers (%) 0.3 Rotamer
outliers (%) 0.3 Clashscore 0.46 MolProbity score (g) 0.88 B-factors ([[Angstrom].sup.2]) 45.4 Protein 41.3 Ligands 29.7 (a) Information in parenthesis refers to the last resolution shell.
It is worth mentioning that, even in the most sterically allowed and populated rotamer
of [beta]-branched residues (trans for Val and gauche for Ile), the two Cr atoms are gauche to both N and C atoms of their own backbone (1-4 interactions).
Pandit, "The effect of geminal substitution ring size and rotamer
distribution on the intra molecular nucleophilic catalysis of the hydrolysis of monophenyl esters of dibasic acids and the solvolysis of the intermediate anhydrides," Journal of the American Chemical Society, vol.
On the basis of electron diffraction data  and experimental fluorescence spectra , the antigauche is the minimum-energy form on the potential energy surface of the 2,27-bithiophene, being more stable than the syngauche rotamer
by 1.16 [+ or -] 0.13 kcal/mol (enthalpy difference extrapolated from the dependence of the relative abundance in the 58-130[degrees]C range of temperatures)  and 0.18 kcal/mol at 100[degrees]C (energy difference) .
Filament expansion likely involves a change in DNA base rotamer
conformation, as observed for RecA-bound DNA by NMR .
Tsai, "Determination and rotamer
separation of enalapril maleate by capillary electrophoresis," Journal of Chromatography A, vol.
In this regard, it was suggested to calculate the energy difference between conformer (I) and its rotamer
that results from rotating the O1-C1 bond 180@ (the new dihedral angle H1-O1-C1-C2= 180@) (Fig.
 Rizzo, V., Morelli, A., Pinciroli, V., Sciangula, D., and D'Alessio, R., 1999, "Equilibrium and kinetics of rotamer
interconversion in immunosuppressant prodigiosin derivatives in solution," J.
There is evidence in the literature to indicate that the two peaks observed in the NMR spectrum are most probably due to rotation about the N-N bond, altering the field on the amide carbonyl (47) (48) and thereby giving rise to two rotamer
forms, as illustrated in the inset of Fig.
On the 1H-NMR spectrum at room temperature, the aldehydic proton (CHO) showed two singlets, 7.77 and 8.00 ppm (in a 5:1 ratio), each one corresponding to one rotamer
. Similarly, the methyl group protons (C[H.sub.3] on the ethylenic carbon) showed two singlets, one per rotamer
, at 2.08 and 1.98 ppm (in a 5:1 ratio).