remarks file: nmr_relaxation/multiplesolvent.inp

vector ident (store1)                           {* Non-exchangable protons.*}
                   (name h* and not (name hn or name ht3       
                 or (resn lys and name hz#)                
                 or (resn arg and (name he or name hh#))            
                 or (resn asn and name hd2#)
                 or (resn gln and name he2#)
                 or (resn ser and name hg)
                 or (resn thr and name hg1)
                 or (resn tyr and name hh)
                 or (resn trp and name he1)
                 or (resn his and name hd1)))

vector ident (store2)                              {* Exchangable protons. *}
                   (name hn or name ht3       
                 or (resn lys and name hz#)                
                 or (resn arg and (name he or name hh#))            
                 or (resn asn and name hd2#)
                 or (resn gln and name he2#)
                 or (resn ser and name hg)
                 or (resn thr and name hg1)
                 or (resn tyr and name hh)
                 or (resn trp and name he1)
                 or (resn his and name hd1)) 
  

relaxation

    nrestraints 200                        {*Expected number of restraints.*}

{*========================== Specify the physical parameters of the system.*}

    group      H2O                  {*A group of spectra, DMSO, is defined.*}
    select     H2O  (name h*)                          {*All protons relax.*}
    unresolved H2O                       
        methyl                             {*Methyl protons are unresolved.*}
    end
    average 3                               {*R-3 average to methyl groups.*}
    omega      H2O  500.0e6                 {*Spectrometer frequency in Hz.*}
    taucorrel  H2O                          {*Correlation times in seconds.*}
        model lipari                                    {*Order parameters.*}
        vector (name hn or name ha) 
               (name hn or name ha)                     0.75e-9 0.85 
        vector (name hn or name ha) 
               (name h* and not (name hn or name ha))   0.75e-9 0.80 
        vector (name h* and not (name hn or name ha)) 
               (name h* and not (name hn or name ha))   0.75e-9 0.65
    end 
    occupancy H2O   (store2)  0.9


    group      D2O                 {* A group of spectra, D2O, is defined. *}
    select     D2O  (store1)  
    unresolved D2O                       
        methyl                           {* Methyl protons are unresolved. *}
    end
    omega      D2O  500.0e6               {* Spectrometer frequency in Hz. *}
    taucorrel  D2O                            {* Correlation times ( in s) *}
        model lipari                          {* and order parameters.     *}
        vector (store1 and (name hn or name ha)) 
               (store1 and (name hn or name ha))       0.75e-9 0.85 
        vector (store1 and (name hn or name ha)) 
               (store1 and not (name hn or name ha))   0.75e-9 0.80 
        vector (store1 and not (name hn or name ha)) 
               (store1 and not (name hn or name ha))   0.75e-9 0.65
    end 

    average 3                              {* r-3 average to methyl groups *}

    classification H300                    {*Define a classification, D300.*}
    {===>} @h300.tbl                       {*Read NOESY volume file which  *}
    clgroup     H300 H2O                   {*belongs to group H2O.         *}
    taumix      H300 0.30                  {*Mixing time, in seconds.      *}
    minint      H300 0.05                  {*Minimum measurable intensity. *}

    classification D200                    {*Define a classification, D200.*}
    {===>} @d200.tbl                       {*Read NOESY volume file which  *}
    clgroup     D200 D2O                   {*belongs to group D2O.         *}
    taumix      D200 0.20                  {*Mixing time, in seconds.      *}
    minint      D200 0.05                  {*Minimum measurable intensity. *}

end