Native probabilistic sidechain assignment output format generated by PINE

  
  Important Note:

PINE produces a probabilistic assignment for every atom in each residue.  This means that it is possible for some atoms to have more than one candidate chemical shift assignment.   In these cases, an associated probability is assigned to each candidate assigned to an  atom.  The sum of all probabilities always adds to one.  See the sample output shown in the table below.

The probabilities are one columns ahead of the assignments. A probability of 1 indicates an extremely confident assignment. A value of 0 columns indicates that no candidate spin system with a reasonable probability was found to match that residue. A chemical shift assignment of 999.00 and its probability indicates the probability that no assignment is found for that particular atom in the peak lists.


The table shows portions of the backbone assignment with computed probabilities.
 



 

  
     
 

 
 

1 1 MET CA 1 54.4 0 54.7 0 54.8 0 54.9 0 55 0 55.1 0 55.2 0 55.3 0 999 0 55.4
2 1 MET CB 1 33 0 30.6 0 31 0 999 0 31.1 0 31.2 0 30.9 0 31.3 0 31.4 0 31.5
3 1 MET CG 1 30.8 0 31.1 0 31.2 0 31.3 0 31.4 0 31.5 0 31.6 0 999 0 16.9 0 17
4 1 MET HA 1 4.18 0 2.03 0 2.02 0 2.01 0 1.96 0 2 0 1.97 0 1.98 0 1.99 0 999
5 1 MET HB2 1 2.05 0 1.93 0 1.92 0 1.9 0 1.89 0 1.88 0 1.86 0 1.85 0 999 0 3.16
6 1 MET HB3 1 2.05 0 1.92 0 2 0 2.5 0 2.49 0 1.96 0 1.99 0 1.97 0 1.98 0 999
7 1 MET HG2 0.505 2.5 0.495 1.92 0 1.96 0 2.07 0 2.08 0 2.03 0 1.97 0 2.06 0 2.05 0 999
8 1 MET HG3 0.985 2.5 0.015 1.92 0 2.07 0 1.96 0 2.08 0 2.03 0 2.06 0 1.97 0 2.05 0 999
9 2 GLN CA 0.799 55.7 0.183 55.4 0.017 53.9 0 54.1 0 54.2 0 57 0 54.3 0 55.1 0 54.4 0 999
10 2 GLN CB 1 29.5 0 27.7 0 35.2 0 999 0 25.6 0 26.1 0 25.7 0 25.8 0 25.9 0 26
11 2 GLN CG 1 29.2 0 35.2 0 999 0 31.3 0 25.6 0 25.7 0 25.8 0 25.9 0 26 0 26.1
12 2 GLN HA 1 4.59 0 3.06 0 3.04 0 3.03 0 3.14 0 3.15 0 3.12 0 3.13 0 4.39 0 999
13 2 GLN HB2 0.997 3.08 0.003 3.02 0 2.99 0 2.98 0 2.96 0 2.97 0 999 0 2.95 0 2.94 0 2.93
14 2 GLN HB3 1 3.11 0 3.06 0 3.07 0 3.08 0 3.05 0 3.02 0 2.98 0 2.96 0 999 0 1.01
15 2 GLN HG2 1 3.14 0 3.1 0 3.09 0 3.06 0 3.04 0 3.03 0 3.07 0 3 0 2.96 0 999
16 2 GLN HG3 1 3.14 0 3.1 0 3.09 0 3.06 0 3.04 0 3.03 0 3.07 0 3 0 2.96 0 999
17 3 ILE