restraints

Doug Byerly byerly.5 at osu.edu
Tue May 1 13:54:25 EST 2001


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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