Start a new ARIA project with NMRView data:

You can start directly with NMRView .xpk files for the NOE lists and NMRView chemical shift files. You have to specify in which order the heteronuclei and the proton frequencies can be found in the .xpk files. Thus, please take a look at your .xpk files first before filling out the following form. You have to specify in which of the 2, 3 or 4 ppm columns (counted from left to right and from 1 to 4) the heteronuclei and protons can be found (If you make a mistake here, all the assignments will be messed up!).

1. Edit the directory names:

For 2D spectra:
Your NMRView .xpk file should look like this:
label dataset sw sf 
1H 1D 
noe_150.nv
{8333.33 } {8333.33 }
{599.8730 } {599.8730 }
 1H.L  1H.P  1H.W  1H.B  1H.E  1H.J  1H.U  1D.L  1D.P  1D.W  1D.B  1D.E  1D.J  1D.U  vol  int  stat  comment  flag0 
0  {?}   11.644   0.000   0.000   ?   0.000   {?}   {?}   4.699   0.022   0.000   ?   0.000   {?}  0.00000 0.10041 0 {?} 0
1  {?}   11.523   0.015   0.015   ++   0.000  {?}   {?}   1.896   0.013   0.004   ?   0.000   {?}  0.00000 0.10952 0 {?} 0
2  {?}   11.492   0.013   0.013   ++   0.000  {?}   {?}   0.917   0.031   0.011   ++   0.000   {?}  0.00000 0.12198 0 {?} 0
3  {?}   11.457   0.003   0.001   ?   0.000   {?}   {?}   2.094   0.005   0.005   ?   0.000   {?}  0.00000 0.10246 0 {?} 0
4  {69.hn}   8.730   0.025   0.036   ++   0.000   {?}   {59.hb#}   1.268   0.036   0.048   ++   0.000   {?}  0.30747 0.30747 0 {?} 0


For 3D spectra:
Your NMRView .xpk file should look like this:
label dataset sw sf 
1H 1D 15N 
noe_hsqc.nv
{4166.67 } {8333.33 } {1960.78 }
{599.8730 } {599.8730 } { 60.7910 }
 1H.L  1H.P  1H.W  1H.B  1H.E  1H.J  1H.U  1D.L  1D.P  1D.W  1D.B  1D.E  1D.J  1D.U  15N.L  15N.P  15N.W  15N.B  15N.E  15N.J  15N.U  vol  int  stat  comment  flag0 
0  {30.hn}   8.688   0.034   0.105   ?   0.000   {?}   {30.hn}   8.688   0.112   0.272   ?   0.000   {?}   {30.n}   130.032   0.505   1.402   ?   0.000   {?}  161.73499 161.73499 0 {?} 0
1  {30.HN}   8.691   0.026   0.042   ++   0.000   {?}   {29.HN}   7.553   0.087   0.145   ++   0.000   {?}   {30.N}   130.017   0.451   0.763   ++   0.000   {?}  3.27768 3.27768 0 {?} 0


For 4D spectra:
Your NMRView .xpk file should look like this:
label dataset sw sf
H C HN N
4Dnoesy_040401.nv
{4797.89 } {3604.25 } {4000.00 } {1800.02 }
{599.7270 } {150.8070 } {599.7270 } { 60.7770 }
 H.L  H.P  H.W  H.B  H.E  H.J  H.U  C.L  C.P  C.W  C.B  C.E  C.J  C.U  HN.L  HN.P  HN.W  HN.B  HN.E  HN.J  HN.U  N.L  N.P  N.W  N.B  N.E  N.J  N.U  vol  int  stat  comment  flag0
0  {?}   2.394   0.056   0.035   ++   0.000   {?}   {?}   54.165   0.462   0.291   ++   0.000   {?}   {?}   10.432   0.036   0.026   ++   0.000   {?}   {?}   131.421   0.837   0.526   ++   0.000   {?}  0.00000 9.66268 0 {?} 0
1  {?}   3.138   0.062   0.012   ++   0.000   {?}   {?}   52.224   0.545   0.137   ++   0.000   {?}   {?}   10.348   0.015   0.008   ?   0.000   {?}   {?}   131.472   0.214   0.214   ++   0.000   {?}  0.00000 7.30449 0 {?} 0
2  {?}   1.137   0.060   0.008   ?   0.000   {?}   {?}   47.513   0.109   0.109
  ++   0.000   {?}   {?}   10.353   0.043   0.006   ?   0.000   {?}   {?}   131.549   0.175   0.175   ++   0.000   {?}  0.00000 7.10016 0 {?} 0
3  {?}   6.397   0.068   0.040   ++   0.000   {?}   {?}   34.333   0.593   1.120   ?   0.000   {?}   {?}   10.363   0.036   0.036   ++   0.000   {?}   {?}   131.546   0.651   0.651   ++   0.000   {?}  0.00000 -9.41311 0 {?} 0      



Chemical shift file:
Your NMRView chemical shift file should look like this:
 17.N      122.016 1
 17.HN       8.440 1
 17.CA      56.335 1
 17.HA       4.383 1
 17.CB      30.890 1
 17.HB2      1.795 2
 17.HB1      1.700 2
 17.HD2      3.207 2
 17.C      176.870 1

Sequence file:
You have two possibilities:
  • use a CNS sequence file which should only contain amino acids in 3-letter code (with spaces or linebreaks as dividers) like that: ASP GLU GLY TRP
  • use a PDB file


  • Some more general comments:


    Current ARIA program directory:           
    Path of the new project:                  
    Run number:	                          
    
    SPECTRUM 1: Name:                         
                .xpk file:	                  
                ppm file:	                  
                Heteronucleus 1:              
                Proton 1:                     
                Heteronucleus 2:              
                Proton 2:                     
                PPMD for Heteronucleus 1:     
                PPMD for Proton 1:            
                PPMD for Heteronucleus 2:     
                PPMD for Proton 2:            
                Use which peaks:              
    
    SPECTRUM 2: Name:                         
                .xpk file:		          
                ppm file:                     
                Heteronucleus 1:              
                Proton 1:                     
                Heteronucleus 2:              
                Proton 2:                     
                PPMD for Heteronucleus 1:     
                PPMD for Proton 1:            
                PPMD for Heteronucleus 2:     
                PPMD for Proton 2:            
                Use which peaks:              
    
    SPECTRUM 3: Name:                         
                .xpk file:                    
                ppm file:                     
                Heteronucleus 1:              
                Proton 1:                     
                Heteronucleus 2:              
                Proton 2:                     
                PPMD for Heteronucleus 1:     
                PPMD for Proton 1:            
                PPMD for Heteronucleus 2:     
                PPMD for Proton 2:            
                Use which peaks:              
    
    SPECTRUM 4: Name:                         
                .xpk file:                    
                ppm file:                     
                Heteronucleus 1:              
                Proton 1:                     
                Heteronucleus 2:              
                Proton 2:                     
                PPMD for Heteronucleus 1:     
                PPMD for Proton 1:            
                PPMD for Heteronucleus 2:     
                PPMD for Proton 2:            
                Use which peaks:              
    
    SPECTRUM 5: Name:                         
                .xpk file:                    
                ppm file:                     
                Heteronucleus 1:              
                Proton 1:                     
                Heteronucleus 2:              
                Proton 2:                     
                PPMD for Heteronucleus 1:     
                PPMD for Proton 1:            
                PPMD for Heteronucleus 2:     
                PPMD for Proton 2:            
                Use which peaks:              
    
    Sequence or PDB file:           
    Unambiguous distance restraints:
    Ambiguous distance restraints:  
    Dihedral angle restraints:      
    Karplus restraints 1:           
    Karplus restraints 2:           
    Karplus restraints 3:           
    Karplus restraints 4:           
    Karplus restraints 5:           
    Residual dipolar couplings 1:   
    Residual dipolar couplings 2:   
    Residual dipolar couplings 3:   
    Residual dipolar couplings 4:   
    Residual dipolar couplings 5:   
    Hbonds restraints:              
    CSI file:                       
    CSI dihedral restraints errors: 
    TALOS pred file:                
    TALOS error factor:             
    TALOS minimum error:            					  
    Segid of the protein:           
    
    




    2. Please save the updated parameters somewhere in a directory as new.html:





    3. Type ARIA on the UNIX command line in that directory where you have saved your new.html.