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
- The segid must have 4 characters or must be blank.
- You have to specify absolute paths for all files and directories.
- Don't use pathnames with more than 80 characters (otherwise CNS will complain).
- Unused fields should be blank.
- Always be careful and take a look at the generated .tbl files in the corresponding spectrum directory.