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restraints

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  • byerly.5@osu.edu
    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
    Message 1 of 1 , May 1 11:54 AM
      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@....
      Thanks

      Doug Byerly

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