Table 1.

NMR experimental observables compared to their simulated counterpart

		MD_ref	MD_δP
ds(H2′) ds(H2′′) ds(H6/8)	R	0.90	0.93
	Δ_d	0.3	0.3
‘Other’ distances	R	0.75	0.56
	Δ_d	0.35	0.5
BII percentage	R	0.70	0.93
	RMSD	21	15

Experimental NMR observables for the Jun-Fos oligomer include internucleotide distances measured from NOE spectra and the percentage of BII conformation for every phosphate. These observables are compared to their simulated counterpart, whether obtained with a conventional refinement protocol (MD_ref) or with the δP-based method (MD_δP). The NOE distances are divided into a group of distances restrained in the two MDs [ds(H2′), ds(H2′′) and ds(H6/8)] and the distances (‘Other’ distances) restrained in MD_ref but not in MD_δP. The correlation coefficients (R) and the average differences (Δ_d in Å) between NMR and simulated distances are given for each distance category, across MDs. The RMSD between the experimental and simulated BII percentages was calculated as: RMSD = [Σ(%BII_theo – %BII_exp)² / N]^½, with N = 22, number of phosphate. The best and worst values of the RMSD would be 0 and 100, respectively.