I actually have two questions and any help would be greatly appreciated.
I am using CNS to calculate NMR structures and everything seems straight
forward except the chemical shift and HNHA restraints. Below is an
example of my chemical shift restraint file:
assign ( resid 2 and name C) (resid 3 and name N) ( resid 3 and name
CA) ( resid 4 and name C) ( resid 4 and name N) 52.72 41.96
assign ( resid 3 and name C) (resid 4 and name N) ( resid 4 and name
CA) ( resid 5 and name C) ( resid 5 and name N) 55.12 28.70
assign ( resid 4 and name C) (resid 5 and name N) ( resid 5 and name
CA) ( resid 6 and name C) ( resid 6 and name N) 61.11 31.94
assign ( resid 5 and name C) (resid 6 and name N) ( resid 6 and name
CA) ( resid 7 and name C) ( resid 7 and name N) 54.02 42.39
assign ( resid 6 and name C) (resid 7 and name N) ( resid 7 and name
CA) ( resid 8 and name C) ( resid 8 and name N) 52.27 31.61
The log file indicates that all my restraints are violations. Do I have
the format incorrect? I have a similiar problem with the HNHA coupling
data, below is an example.
assign (resid 3 and name HN) (resid 3 and name N) (resid 3 and
name CA) (resid 3 and name HA) 7.55501 0.335305
assign (resid 4 and name HN) (resid 4 and name N) (resid 4 and
name CA) (resid 4 and name HA) 6.14128 0.26553
assign (resid 5 and name HN) (resid 5 and name N) (resid 5 and
name CA) (resid 5 and name HA) 7.6759 0.304425
assign (resid 6 and name HN) (resid 6 and name N) (resid 6 and
name CA) (resid 6 and name HA) 5.31553 0.348605
assign (resid 7 and name HN) (resid 7 and name N) (resid 7 and
name CA) (resid 7 and name HA) 9.13408 0.326495
assign (resid 8 and name HN) (resid 8 and name N) (resid 8 and
name CA) (resid 8 and name HA) 3.34732 0.42354
Again the log file complains that all the restraints are violated! Any
suggestions? Is the format wrong? Please e-mail me at byerly.5 at osu.edu.
Thanks
Doug Byerly
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