remarks file: nmr_relaxation/sample.tbl

{* ----------------------------------------------------------------------  *}
{* Four mixing times.                                                      *}
{* Volume/error input as                                                   *}
{* value    error on minus side    error on plus side,                     *}
{* so four triplets of numbers are read.                                   *}


class  50 
class  100 
class  150
class  200
error_input
    input=plusminus  mode=absolute
end
assign (resid  12 and name hn)(resid 11 and name hn)
    29.7 0.3 0.3   44.0 0.3 0.3   47.7 0.3 0.3   46.7 0.3 0.3 
assign...

{* ----------------------------------------------------------------------  *}
{* Ambiguous cross peak:                                                   *}
{* the sum of all peaks possible from the selection is compared.           *}

assign (resid 7 and name hn)
       ((resid 6 and name ha) or (resid 7 and name ha))
    2.7 0.3 0.3    8.5 0.5 0.5    12.6 0.3 0.3    14.5 0.3 0.3

{* ----------------------------------------------------------------------  *}
{* Methyl group (hb#) or ambiguous cross peak:                             *}
{* if the hb# is defined as methyl group (with UNREsolved ... METHyl END), *} 
{*    one peak volume will be calculated;                                  *}
{* if the beta protons are treated as separate spins, a volume will be     *}
{*    calculated for every possible pair and summed up.                    *}
  
assign (resid 7 and name hn) (resid 8 and name hb#) 
    2.7 0.3 0.3    8.5 0.5 0.5    12.6 0.3 0.3    14.5 0.3 0.3

{* ----------------------------------------------------------------------  *}
{* One mixing time, volume/error input as                                  *}
{*   central value      range.                                             *}

class  150
error_input
    input=range  mode=absolute
end
assign (resid 3 and name  hn) (resid 2 and name hn)   2.99 0.3

{* ----------------------------------------------------------------------  *}
{* Four mixing times, a uniform error of 1.0 is assumed.                   *}
 
class  50 
class  100 
class  150
class  200
error_input
    input=uniform  mode=absolute  value=1.0
end
assign (resid 3 and name hn)(resid 18 and name hb#) 1.2 2.8 5.0 4.5

{* ----------------------------------------------------------------------  *}
{* Four mixing times, uniform error value, relative error (10 %).          *}

class  50 
class  100 
class  150
class  200
error_input
    input=uniform  mode=relative  value=0.1      
end
assign (resid 3 and name hn)(resid 18 and name hb#) 3.0 6.0 8.0 9.0