Start a new project with uncalibrated data:

This setup uses files in the CNS format (ASSIgn statement) and in a Regine output format. Take a look at the following examples and use the specified formats:

Format of the 2D Regine files:
Your Regine peak file contains lines like with 5 columns:

        1      8.535    5.528     13449000    310650000
        2      8.534    1.953     16301000    385720000
        3      9.405    5.329      7526900    160030000

with the columns:
peakNumber ppmProt1 ppmProt2 Intensity Volume

Format of the 3D Regine files:
Your .tbl file contains lines like with 6 columns:

        1  117.566    8.535    5.528     13449000    310650000
        2  117.582    8.534    1.953     16301000    385720000
        3  123.610    9.405    5.329      7526900    160030000
with the columns:
peakNumber ppmHet1 ppmProt1 ppmProt2 Intensity Volume


Format of the 4D Regine files:
Your .tbl file contains lines like with 7 columns:

        1  117.566    8.535    51.435   5.528     13449000    310650000
        2  117.582    8.534    45.235   1.953     16301000    385720000
        3  123.610    9.405    50.435   5.329      7526900    160030000
with the columns:
peakNumber ppmHet1 ppmProt1 ppmHet2 ppmProt2 Intensity Volume

Format of the ppm files:
Your ppm file contains lines like that:

Glu 132 C 176.955
with the columns:
3-lettercode residueNumber atomName ppm



1. Edit the directory and file names:

Current ARIA program directory:           
Path of the new project:                  
Run number:	                          
SPECTRUM 1: Name:                         
            peaks file:		          
            shifts file:	          
            PPMD for Heteronucleus 1:     
            PPMD for Proton 1:            
            PPMD for Heteronucleus 2:     
            PPMD for Proton 2:            
SPECTRUM 2: Name:                         
            peaks file:		          
            shifts file:	          
            PPMD for Heteronucleus 1:     
            PPMD for Proton 1:            
            PPMD for Heteronucleus 2:     
            PPMD for Proton 2:            
SPECTRUM 3: Name:                         
            peaks file:		          
            shifts file:	          
            PPMD for Heteronucleus 1:     
            PPMD for Proton 1:            
            PPMD for Heteronucleus 2:     
            PPMD for Proton 2:            
SPECTRUM 4: Name:                         
            peaks file:		          
            shifts file:	          
            PPMD for Heteronucleus 1:     
            PPMD for Proton 1:            
            PPMD for Heteronucleus 2:     
            PPMD for Proton 2:            
SPECTRUM 5: Name:                         
            peaks file:		          
            shifts file:	          
            PPMD for Heteronucleus 1:     
            PPMD for Proton 1:            
            PPMD for Heteronucleus 2:     
            PPMD for Proton 2:            
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:                     


You have to specify absolute paths for all files and directories. Unused fields should be blank. You need to specify a sequence as a sequence or as a PDB file. The deltas for the chemical shifts in F1 and F2 have to be specified for every input spectrum. Be careful not to use pathnames with more than 80 characters (otherwise CNS will complain). If you don't have ambiguous data, leave the corresponding field blank.


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.