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.
 



 

  
     
 

 
 

ILE
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 CA 1 59.6 0 60.3 0 60.4 0 999 0 60.5 0 57 0 57.1 0 57.3 0 57.4 0 60.6
18 3 ILE CB 1 42 0 999 0 38.6 0 38.3 0 38.4 0 38.2 0 38.1 0 38.5 0 38 0 38.7
19 3 ILE CD1 1 14.2 0 17.7 0 17.5 0 9.2 0 999 0 17.1 0 16.3 0 17 0 16.9 0 999
20 3 ILE CG1 1 24.9 0 25.6 0 25.7 0 25.8 0 25.9 0 999 0 18.9 0 29.2 0 17.5 0 16.3
21 3 ILE CG2 0.996 17.8 0.003 14.1 0 14.3 0 999 0 18.7 0 16.3 0 19 0 19.2 0 19.1 0 18.9
22 3 ILE HA 1 4.11 0 4.26 0 4.25 0 4.27 0 4.24 0 4.23 0 4.22 0 999 0 4.31 0 3.58
23 3 ILE HB 1 1.72 0 0.55 0 0.54 0 0.52 0 0.51 0 0.78 0 0.49 0 0.47 0 0.73 0 999
24 3 ILE HD1 1 0.54 0 0.6 0 0.62 0 0.63 0 0.78 0 0.77 0 0.75 0 0.73 0 0.74 0 999
25 3 ILE HG12 1 1 0 0.79 0 0.76 0 0.81 0 0.54 0 0.52 0 0.73 0 1.24 0 999 0 1.23
26 3 ILE HG13 1 1 0 0.79 0 0.76 0 0.81 0 0.54 0 0.52 0 0.73 0 999 0 1.24 0 1.23
27 3 ILE HG2 1 0.57 0 0.54 0 0.52 0 1 0 1.01 0 0.78 0 0.77 0 0.73 0 0.74 0 999
28 4 PHE CA 1 55.1 0 55.4 0 55.5 0 999 0 56.5 0 56.6 0 56.7 0 56.8 0 57 0 57.1
29 4 PHE CB 1 41.2 0 45.5 0 999 0 40.2 0 40.1 0 39.6 0 39.7 0 39.8 0 39.9 0 40
30 4 PHE HA 1 5.59 0 2.99 0 3 0 2.98 0 2.97 0 999 0 2.96 0 2.95 0 2.93 0 2.94
31 4 PHE HB2 0.748 2.83 0.224 3 0.029 2.82 0 3.03 0 3.04 0 3.05 0 999 0 3.06 0 3.07 0 3.08
32 4 PHE HB3 0.94 2.83 0.031 3 0.029 2.82 0 2.75 0 999 0 2.74 0 2.73 0 2.71 0 2.7 0 2.69
33 5 VAL CA 1 60.5 0 999 0 62 0 62.2 0 62.3 0 62.4 0 62.5 0 62.1 0 61.9 0 61.8
34 5 VAL CB 1 34.2 0 27.7 0 999 0 36.4 0 36.3 0 36.2 0 36.1 0 35.8 0 35.9 0 36
35 5 VAL CG1 0.993 20.8 0.007 22.2 0 17.7 0 17.2 0 17.4 0 1px"> 999 0 17.1 0 17.5 0 17 0 17.6
36 5 VAL CG2 0.99 22.2 0.01 20.8 0 26.5 0 19 0 18.9 0 999 0 17.5 0 17.7 0 17 0 16.9
37 5 VAL HA 1 4.72 0 1.86 0 1.88 0 1.85 0 1.89 0 1.9 0 4.54 0 1.91 0 1.92 0 999
38 5 VAL HB 1 1.86 0 0.68 0 0.67 0 0.66 0 0.69 0 0.64 0 0.63 0 0.62 0 0.6 0 999
39 5 VAL HG1 0.875 0.68 0.101 0.69 0.019 0.67 0.002 0.63 0.002 0.66 0 0.73 0 0.74 0 0.33 0 999 0 0.52
40 5 VAL HG2 0.998 0.66 0.002 0.63 0 0.69 0 0.7 0 0.71 0 0.73 0 0.74 0 0.33 0 0.52 0 999
41 6 LYS CA 1 54.5 0 999 0 60.4 0 56.2 0 56.1 0 56.3 0 56 0 57.5 0 57.6 0 57.4
42 6 LYS CB 1 34.4 0 999 0 32.1 0 32.2 0 32.3 0 32.4 0 32.6 0 32.7 0 32.5 0 32.8
43 6 LYS CD 1 29.2 0 29.3 0 29.1 0 29.4 0 29 0 28.9 0 28.8 0 28.7 0 24.9 0 999
44 6 LYS CE 0.782 41.9 0.218 42 0 41.8 0 42.1 0 41.7 0 42.2 0 41.6 0 42.3 0 42.4 0 999
45 6 LYS CG 0.52 24.9 0.444 29.2 0.036 25 0 25.1 0 24.8 0 25.2 0 24.7 0 24.6 0 24.5 0 999
46 6 LYS HA 1 5.27 0 1.33 0 1.23 0 1.63 0 1.32 0 4.29 0 4.3 0 4.28 0 999 0 4.31
47 6 LYS HB2 0.977 1.33 0.015 1.63 0.008 1.32 0 1.23 0 1.42 0 1.52 0 1.83 0 1.82 0 999 0 1.81
48 6 LYS HB3 0.99 1.33 0.008 1.32 0.002 1.63 0 1.23 0 1.42 0 1.52 0 1.84 0 1.83 0 1.88 0 999
49 6 LYS HD2 1 1.52 0 1.23 0 1.63 0 1.42 0 2.85 0 1.67 0 1.68 0 1.69 0 1.7 0 999
50 6 LYS HD3 1 1.52 0 1.63 0 1.23 0 1.42 0 1.67 0 1.68 0 1.69 0 1.7 0 1.71 0 999
51 6 LYS HE2 1 2.85 0 999 0 2.96 0 3.01 0 3.02 0 3 0 3.03 0 2.99 0 2.98 0 2.97
52 6 LYS HE3 1 2.85 0 999 0 2.96 0 3.01 0 3.02 0 3 0 3.03 0 2.99 0 2.98 0 2.97
53 6 LYS HG2 0.556 1.52 0.444 1.23 0 1.42 0 1.41 0 1.33 0 1.4 0 1.43 0 2.85 0 1.45 0 999
54 6 LYS HG3 0.556 1.52 0.444 1.23 0 1.42 0 1.41 0 1.33 0 1.38 0 1.46 0 1.45 0 1.63 0 999
55 7 THR CA 1 60.5 0 60.8 0 70.5 0 70.4 0 61 0 999 0 61.1 0 61.3 0 61.4 0 61.6
56 7 THR CB 0.999 70.5 0 60.5 0 60.3 0 60.6 0 60.4 0 60.8 0 61 0 61.1 0 999 0 69.5
57 7 THR CG2 1 21.4 0 21.1 0 21 0 18.7 0 999 0 20.8 0 20.1 0 20.3 0 20.5 0 20.7
58 7 THR HA 1 4.87 0 4.76 0 999 0 4.25 0 4.26 0 4.27 0 4.24 0 4.28 0 4.23 0 4.22
59 7 THR HB 0.998 4.76 0.002 4.87 0 999 0 3.99 0 4.01 0 4.03 0 4.15 0 4.14 0 4.06 0 4.07
60 7 THR HG2 1 1.13 0 999 0 1.4 0 1.39 0 1.43 0 1.38 0 1.37 0 1.34 0 1.35 0 1.36
61 8 LEU CA 1 57.5 0 57.8 0 999 0 52.4 0 52.5 0 52.6 0 52.7 0 54.4 0 54.1 0 54.3
62 8 LEU CB 1 41.9 0 27 0 999 0 25.6 0 27.2 0 25.7 0 25.8 0 25.9 0 26.1 0 26
63 8 LEU CD1 1 23.7 0 25.3 0 25.1 0 25.2 0 25 0 25.6 0 24.9 0 999 0 25.7 0 24.8
64 8 LEU CD2 1 25.3 0 25.6 0 23.4 0 20.1 0 23.2 0 999 0 27.2 0 23 0 22.9 0 22.8
65 8 LEU CG 1 27.1 0 25.1 0 999 0 25 0 25.6 0 25.3 0 24.9 0 25.2 0 24.8 0 22.9
66 8 LEU HA 1 4.26 0 1.72 0 1.71 0 1.75 0 1.86 0 1.85 0 1.84 0 1.83 0 1.82 0 999
67 8 LEU HB2 1 1.71 0 1.75