AMBER Archive (2007)

Subject: AMBER: chem shift format

From: McElheny, Dan (dmcelh1_at_uic.edu)
Date: Fri Nov 16 2007 - 15:46:57 CST

Hi

does anyone have an example of a chemical shift restraint (&shf) for amber?

eg, analogous to the input:

##### NOE FORCE CONSTANT
 &rst
      rk2= 20.0, rk3= 20.0, ir6= 1, ialtd= 0,
 &end
# 4 PRO HA 5 THR QG2 6.20 (# )
 &rst
  ixpk= 0, nxpk= 0, iat= -1, -1, r1= 1.30, r2= 1.80, r3= 3.0, r4= 3.50,
 igr1= 18,
 igr2= 22,
 &end
#

thanks in advance.
dan

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