Improved analysis of NMR chemical shift perturbations through an error estimation method.
Biophys Chem
; 310: 107255, 2024 Jul.
Article
em En
| MEDLINE
| ID: mdl-38728808
ABSTRACT
In solution NMR, chemical shift perturbation (CSP) experiments are widely employed to study intermolecular interactions. However, excluding the nonsignificant peak shift is difficult because little is known about errors in CSP. Here, to address this issue, we introduce a method for estimating errors in CSP based on the noise level. First, we developed a technique that involves line shape fitting to estimate errors in peak position via Monte Carlo simulations. Second, this technique was applied to estimate errors in CSP. In intermolecular interaction analysis of VAP-A with SNX2, error estimation of CSP enabled the evaluation of small but significant changes in peak position and yielded detailed insights that are unattainable with conventional CSP analysis. Third, this technique was successfully applied to estimate errors in residual dipolar couplings. In conclusion, our error estimation method improves CSP analysis by excluding the nonsignificant peak shift.
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Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Método de Monte Carlo
Idioma:
En
Revista:
Biophys Chem
Ano de publicação:
2024
Tipo de documento:
Article
País de afiliação:
Japão