xplor group,
I am working with a particularly horrible protein.
For various reasons, my best spectrum by far is the N15 noesy.
This spectrum was collected on a completely deuterated sample
except that the aromatic residues and ILV methyls are protonated.
Such a sample allows me to use long mixing times ( 300 ms ) without
worying too much about spin diffusion.
I found four types of long range contacts:
HN - HN
HN - aromatic ring protons
HN - aromatic HB protons
HN - methyl protons
The aromatic and methyl protons are rather redundant.
In some instances I would love to write very ambiguous constraints such as:
HN of residue 10 is near -A- methyl
or
HN of residue 10 is near -A- aromatic ring.
Could xplor and MARVIN be used to fold the protein?
Thanks in advance!
-John
