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Jan Jensen edited Delta_sigma_i__HB_is__.tex
almost 9 years ago
Commit id: 8ee3faf3a6920456237ee3bad8f35b2fae1d2f82
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diff --git a/Delta_sigma_i__HB_is__.tex b/Delta_sigma_i__HB_is__.tex
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--- a/Delta_sigma_i__HB_is__.tex
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$\Delta\sigma^i_{HB}$ is the effect of hydrogen bonding to the amide H
($\Delta\sigma^i_{1^\circ HB}$) and O
($\Delta\sigma^i_{2^\circ HB}$) atoms of residue $i$
and $i-1$, respectively, on the chemical shielding of the backbone atoms (i.e. this term is zero for C$\beta$)
and has two contribution.
$$\Delta \sigma^i_{HB}=\Delta\sigma^i_{1^\circ HB}(r_{\mathrm{HO}},\theta_{\mathrm{H}},\rho_{\mathrm{H}})+\Delta\sigma^i_{2^\circ HB}(r_{\mathrm{OH}},\theta_{\mathrm{O}},\rho_{\mathrm{O}})$$
Here $r_{\mathrm{HO}}$ refers to the O-H HB distance involving the amide H and $\theta_{\mathrm{H}}$ and $\rho_{\mathrm{H}}$ are the corresponding angles (Figure \ref{fig:HB}). Similarly, $r_{\mathrm{OH}}$ refers to the OH HB distance involving the amide O and $\theta_{\mathrm{O}}$ and $\rho_{\mathrm{O}}$ are the corresponding angles. For H^{N}, N, C$\alpha$, and H$\alpha$ is computed using the amide proton of residue $i$, i.e. $\Delta\sigma^i_{1^\circ HB}(r_{\mathrm{H(i)O}},\theta_{\mathrm{H}i},\rho_{\mathrm{H}i})$, while for Cā, which is bonded to the N atom of the subsequent residue, $\Delta\sigma^i_{1^\circ HB}$ is computed using the amide proton of residue $i+1$. is computed for the amide C, H$\alpha$ and C$\alpha$ using the amide O of residue i, while for the amide H and N, it is computed using the amide O atom of the preceding $(i-1)$ residue.
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