Table 1.

Measured and predicted NOEs for GXM10-Ac₃

1H1-1H NOE	NMR Obs.	MD (R6) [Å]	MD Drange [Å]
[I]H1 – [II]H1	M	2.5	1.8 – 2.4 // 2.4 – 4.0
[I]H1 – [II]H5A	W	4.8	3.6 – ~6.0
[I]H1 – [II]H5E	W	5.9	4.8 – <6.0
[I]H2 – [II]H1	S	2.4	1.9 – 3.2
[I]H2 – [III]H5	W	2.5	1.9 – 3.5
[I]H3 – [III]H1	S	2.5	2.0 – 3.0
[III]H1 – [IV]H1	M	2.4	1.8 – 2.4 // 2.4 – 4.4
[III]H2 – [IV]H1	S	2.4	1.9 – 3.2
[III]H2 – [IV]H2	W	3.8	4.1 – 4.7
[III]H3 – [II]H5A	W	3.5	2.7 – 4.7
[III]H3 – [II]H5E	W	2.7	2.0 – 3.6 // 3.6 – <6.0
[III]H3 – [V]H1	S	2.4	1.9 – 3.0
[V]H1 – [IV]H1	M	2.2	1.7 – 3.1 // 3.7 – 4.5
[V]H2 – [IV]H1	S	2.5	2.0 – 3.5
[V]H2 – [VII]H1	S	2.3	1.8 – 2.9
[VII]H1 – [VIII]H1	S	2.3	1.7 – 3.6
[VII]H2 – [VIII]H1	S	2.5	1.9 – 3.5
[VII]H2 – [IX]H3	W	4.4	3.6 – 5.2
[VII]H3 – [IX]H1	S	2.3	1.9 – 2.9
[IX]H1 – [X]H1	M	2.4	1.7 – 2.8 // 2.8 – 4.2
[IX]H2 – [X]H1	S	2.5	1.9 – 3.3

NOE signals were classified based on their intensities as S (strong); M (medium); or W (weak). H–H distance analysis from MD was done utilizing (R6) = <r⁻⁶>^−1/6. Most H–H distances clustered around a single population, but in a few cases, two populations were clearly distinguished. Cluster limits are indicated in the D_range column. All ranges are in bold, except minor populations (relative to the main cluster) indicated with “normal” font (two ranges in bold indicate similar populations).