deletions | additions       diff --git a/section_Theory_ProCS15_computes_the__.tex b/section_Theory_ProCS15_computes_the__.tex  index f4bc076..1b1e73f 100644  --- a/section_Theory_ProCS15_computes_the__.tex  +++ b/section_Theory_ProCS15_computes_the__.tex 
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\label{eqn:sigmabb}  \Delta\sigma^{i-1}_{BB}=\sigma^{i-1}_{BB}(\phi^{i-1},\psi^{i-1},\chi^{i-1}_1,\chi^{i-1}_2,...)-\sigma^A(\phi_{\mathrm{std}},\psi_{\mathrm{std}})  \end{equation}  Here $\sigma^{i-1}_{BB}$ is the chemical shielding computed for an AXA tripeptide where X is residue $i-1$, and $\sigma^A$ is from the corresponding calculation on the AAA tripeptide but using $\phi_{\mathrm{std}}$ = -120° and $\psi_{\mathrm{std}}$ = 140° for all $\phi$ and $\psi$ angles. For example, if residue $i$ is a Ser and residue $i-1$ is a Val then the effect of the Val side chain side-chain  on the C$\beta$ chemical shielding of the Ser residue is computedby  as the difference in the chemical shielding of the C$\beta$ atom in the C-terminal Ala residue computed for an AVA and AAA tripeptide. This approach assumes that the effect of the $i-1$ side chain on the chemical shielding values of the atoms in residue $i$ are independent of the conformations $\phi_i$ and $\psi_i$ angles and the nature of residue $i$. $\sigma^{i+1}_{BB}$ is the corresponding change in chemical shielding of an atom in residue $i$ due to the presence of the side-chain of residue $i+1$.      
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