3D Peak List in SPARKY Format

 

 

ADAPT-NMR provides 3D peak lists in SPARKY format for all the experiments collected in 2D:

HNCO, HN(CO)CA, HNCA, HNCB, CBCA(CO)NH, and HN(CA)CO

 

It provides both assigned and non-assigned peak lists. The output can be uploaded to SPARKY program from edition or comparison with full 3D spectra. The example shown here represents a portion of the CBCA(CO)NH peak list from the RI-Brazzein protein.

 

a)     Non-assigned peak list

Assignment     w1       w2        w3     

   ?-?-?     7.826    32.039    116.080  

   ?-?-?     9.324    29.130    116.029  

   ?-?-?     8.868    36.809    127.984  

   ?-?-?     8.372    58.423    118.945  

   ?-?-?     8.111    28.686    120.113  

   ?-?-?     8.136    32.232    119.999  

   ?-?-?     9.072    52.226    118.013  

   ?-?-?     6.581    40.419    111.959  

   ?-?-?     7.826    59.383    116.080  

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b)    Assigned  peak list

           Assignment         w1         w2         w3

 

       C16H-K15CB-C16N      7.826     32.039    116.080

        N10H-E9CB-N10N      9.324     29.130    116.029

          V7H-K6CB-V7N      8.868     36.809    127.984

       C24H-Q23CA-C24N      8.372     58.423    118.945

       K44H-E43CB-K44N      8.111     28.686    120.113

       L30H-K29CB-L30N      8.136     32.232    119.999

       E43H-D42CA-E43N      9.072     52.226    118.013

       K32H-D31CB-K32N      6.581     40.419    111.959

       C16H-K15CA-C16N      7.826     59.383    116.080

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