Start a new ARIA project with NMRView data:

This setup uses the conversion scripts written by Kristy Downing (Oxford). You can have a look at them:
/aria/python/nmrview2aria.pl
/aria/python/nmrview3aria.pl
Please note that we only support the format which is used in her group.

1. Edit the directory names:

For 2D spectra:
Your NMRView .xpk file should look like this:
label dataset sw sf 
D1 D2
ldlrabd2onoesy4.mat
{12500.00 } {12500.00 }
{750.0654 } {750.0654 }
 D1.L  D1.P  D1.W  D1.B  D1.E  D1.J  D2.L  D2.P  D2.W  D2.B  D2.E  D2.J  vol  int  stat 
0  27.HA   5.761   0.029   0.064   ++   0.000   18.HA   5.283   0.056   0.075   ++   0.000  825.21790 44.67960 0
1  66.HA   5.772   0.028   0.029   ++   0.000   67.HA   4.657   0.035
0.027   ++   0.000  27.96900 2.53040 1


For 3D spectra:
Your NMRView .xpk file should look like this:
label dataset sw sf 
D1 D2 
ldlrab3dnoesy1_sly3.mat
{2048.00 } {10000.00 }
{ 17.0000 } {600.2029 }
 D1.L  D1.P  D1.W  D1.B  D1.E  D1.J  D2.L  D2.P  D2.W  D2.B  D2.E  D2.J  vol  int  stat 
0  6.N   -6.485   0.152   0.314   +n   0.000   6.HA   3.575   0.105   0.171   ++   0.000  111.89540 14.13150 0
1  11.N   -10.514   0.503   0.452   ++   0.000   11.HN   8.486   0.094
0.190   ++   0.000  1524.58777 151.86369 0

Chemical shift file:
Your NMRView chemical shift file should look like this:
 77.HE1      7.487 1
 77.HD1      6.717 0
 78.N      -77.490 1
 78.HN       7.990 1
 78.HA       4.228 1
 78.HB       4.279 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




  • Current ARIA program directory:           
    Path of the new project:                  
    Run number:	                          
    
    SPECTRUM 1: Name:                         
                .xpk file:	                  
                ppm file:	                  
                dimensionality:               
    
    SPECTRUM 2: Name:                         
                .xpk file:		          
                ppm file:                     
                dimensionality:               
    
    SPECTRUM 3: Name:                         
                .xpk file:                    
                ppm file:                     
                dimensionality:               
    
    SPECTRUM 4: Name:                         
                .xpk file:                    
                ppm file:                     
                dimensionality:               
    
    SPECTRUM 5: Name:                         
                .xpk file:                    
                ppm file:                     
                dimensionality:               
    
    Sequence or PDB file:           
    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:              
    Chemical shift index file:      
    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.