Start a new ARIA project with ANSIG data:


1. Edit the directory names:

For 2D spectra:
Your ANSIG general NOE file contains lines like this:
2 1   Pro HA    4.532 1   Pro HB1   2.520   4515noesy         -1.0 3.7553E-01 8.0960E-01

Each line contains the following fields:
dimensionality, sequence number 1, residue 1, assignment 1, ppm 1, sequence number 2, residue 2, assignment 2, ppm 2, peaknumber, spectrum name, mixing time, absolute intensity, relative intensity

Your ANSIG crosspeaks export file contains lines like this:
 7.175730E-01 2.128294E+01 1.000000E+00noesy          0     6     3     6     0  6748     044  44 Val Val HG2# HB
Each line contains the following fields:
ppm 1, ppm 2, intensity, spectrum name, symmetry connection, F1 connnections (prev, next), F2 connnections (prev, next), corresponding connections (prev, next), aa 1, aa 2, residue number 1, residue number 2, atomname 1, atomname 2,

For 3D spectra:
Your ANSIG general NOE file contains lines like this:
3 1   Pro HA    4.532 1   Pro CA    62.79 1   Pro HB1   2.520   4515Cnoesy3       -1.0 3.7553E-01 8.0960E-01

Each line contains the following fields:
dimensionality, sequence number 1, residue 1, assignment 1, ppm 1, sequence number 2, residue 2, assignment 2, ppm 2, sequence number 3, residue 3, assignment 3, ppm 3, peaknumber, spectrum name, mixing time, absolute intensity, relative intensity

Your ANSIG crosspeaks export file contains lines like this:
 7.175730E-01 2.128294E+01 2.005964E+00 1.000000E+00hcchtoc          0     6     3     6     3     0     0  6748     044  44  44  Val Val Val HG2#CG2 HB
Each line contains the following fields:
ppm 1, ppm 2, ppm 3, intensity, spectrum name, symmetry connection, F1 connnections (prev, next), F2 connnections (prev, next), F3 connnections (prev, next), corresponding connections (prev, next), aa 1, aa 2, aa3, residue number 1, residue number 2, residue number 3, atomname 1, atomname 2, atomname 3

For 4D spectra:
Your ANSIG general NOE file contains lines like this:
4 1   Pro HA    4.532 1   Pro CA    62.79 1   Pro HB1 1   Pro CB    52.13   2.520   4515Cnoesy4       -1.0 3.7553E-01 8.0960E-01

Each line contains the following fields:
dimensionality, sequence number 1, residue 1, assignment 1, ppm 1, sequence number 2, residue 2, assignment2, ppm 2, sequence number 3, residue 3, assignment3, ppm 3, sequence number 4, residue 4, assignment4, ppm 4, peaknumber, spectrum name, mixing time, absolute intensity, relative intensity

Your ANSIG crosspeaks export file contains lines like this:
 7.175730E-01 2.128294E+01 2.005964E+00 3.534624E+01 1.000000E+00hcchtoc          0
6     3     6     3     0      0      0     0  6748     044  44  44  44  Val Val Val Val
HG2#CG2 HB CB
Each line contains the following fields:
ppm 1, ppm 2, ppm 3, ppm 4, intensity, spectrum name, symmetry connection, F1 connnections (prev, next), F2 connnections (prev, next), F3 connnections (prev, next), F4 connnections (prev, next), corresponding connections (prev, next), aa 1, aa 2, aa3, aa4, residue number 1, residue number 2, residue number 3, residue number 4, atomname 1, atomname 2, atomname 3, atomname 4

Sequence file:
There are three possibilities:
  • use an ANSIG .seq file
  • 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:                         
                NOE 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:                         
                NOE 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:                         
                NOE 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:                         
                NOE 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:                         
                NOE 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.