"Simple PINE" peak list format

• For a 2D experiment, the first column in simple PINE format is an arbitrary index. The second, and third columns contain chemical shift information. The order of nuclei is arbitrary as PINE detects the nucleus type from the chemical shift ranges. For a 3D experiment, the first column in simple PINE format is an arbitrary index. The second, third, and fourth columns contain chemical shift information for each dimension. The order of nuclei can again be arbitrary.

• The intensity (volume or peak height) information, if provided, should be  in the 7th column for a 3D experiment (the 5th and 6th columns can be zero or any other arbitrary number ) and in the sixth column for a 2D experiment. The volume (or intensity) information is not mandatory but it is extremely recommended for HNCACB experiment.

Example of a Simple PINE format 3D peak list without volume or intensity information (download as a text file)

   1    7.995   67.594   122.178     

   2    8.445   67.559   119.022     

   3    8.439   66.085   123.648     

   4    8.439   66.085   113.714     

   5    8.178   66.050   121.389     

   6    6.931   65.278   103.456     

   7    9.314   62.436   127.593     

   8    7.525   62.401   125.011     

   9    9.418   62.366   127.737     

  10    8.550   62.366   120.671     

  11    7.140   62.366   118.914     

  12    8.432   62.296   121.317     

  13    8.641   62.155   121.819     

  14    7.714   61.383   109.231     

  15    7.545   61.313   105.931     

  16    8.374   61.103   113.570     

  17    7.558   60.927   115.005     

  18    7.825   60.717   121.353     

  19    9.098   60.647   127.127     

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Example of a Simple PINE format 3D peak list with volume or intensity information (download as a text file)

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