Molecular dynamics (MD) simulations of four water-solvated DNA duplexes were used to generate a database of ~27000 dinucleotide conformations. Analyzing this database, we investigated the relationship between so-called BI-BII transitions and short-range interproton distances. Four H-H distances were found particularly sensitive to BI-BII transitions: internucleotide H1?(n)-H68(n+1), H2?(n)-H68(n+1), and H2?(n)-H68(n+1), and intranucleotide H2?(n)-H68(n). Determination of these distances using classical NOESY spectroscopy can thus provide valuable indications on the existence of BII substates, complementing the existing method based on ³¹P chemical shifts and ³¹P-¹H spin-spin coupling constants.