Spin System Instruction

 
 
  • Pine can carry out assignments with either peak lists or spin systems. For peak list instructions please check out here.
  • Spin system assignment is accomplished by including a 'spin system file' and the "sequence file" as input to PINE.
  • The spin system file should be reported in the format below.
  • If the value of the  chemical shift is unknown, put in zero.
  • Notice that the header line that describes the nuclei should not be included in the file.  Only the red font part should be included.  
 		  
 

 

Example of a labeling information file

Index H(i) N(i) CA(i) CB(i) CA(i-1) CB(i-1) CO(i-1)

 

  
 
1 9.593 115.14 59.669 39.873 44.681 0 175.92
2 9.424 116.03 56.643 42.759 56.847 42.526 174.28
3 9.177 114.72 44.696 0 58.976 64.199 171.82
4 9.631 116.62 62.347 32.51 59.683 29.719 177.41
5 8.854 115.4 58.894 41.612 55.808 37.81 177.91
6 8.676 116.33 55.803 66.081 57.379 64.427 174.44
7 8.744 117.18 58.411 27.218 59.672 31.692 177.29
8 11.342 127.96 53.706 0 62.346 32.757 175.56
9 9.639 130.19 59.992 41.055 51.108 22.248 174.82
10 9.531 127.95 61.474 40.317 52.215 44.458 175.06
11 9.137 129.04 62.76 0 55.291 0 175.85
12 9.173 127.96 0 69.184 61.29 33.875 172.57
13 8.961 127.42 57.389 31.685 56.107 43.096 176.54
14 8.659 126.91 61.527 32.781 62.765 38.039 0
15 8.687 126.03 62.796 34.286 0 39.983 174.06
16 9.251 126 53.474 38.654 60.23 0 176.28
17 9.411 125.8 58.143 0 50.648 42.203 173.46
18 9.468 123.87 62.055 0 58.103 33.87 174.69
19 9.035 124.04 61.478 42.385 52.763 47.198 173.79
20 8.764 124.57 60.26 0 52.493 43.877 173.94
21 7.79 128.54 57.372 43.877 51.991 22.815 172.42
22 8.275 125.57 58.952 63.646 53.289 19.138 174.81
23 8.112 125.61 58.771 0 53.46 0 174.81
24 8.17 126.18 61.051 38.478 54.81 42.483 175.94
25 8.128 125.89 61.051 38.694 54.81 42.479 176.04
26 7.733 126.59 55.116 42.23 57.347 31.663 176.16
27 8.557 105.65 57.126 27.295 45.763 0 176.29
28 7.69 105.92 60.19 28.882 47.056 0 179.05
29 8.015 107.47 57.08 30.315 45.495 0 177.43
30 7.211 106.96 56.889 33.537 62.277 0 176.69
31 8.05 112.8 51.973 4 42.197 55.064 38.348 176.91
32 7.916 111.82 57.393 27.176 55.602 33.062 174.94
33 7.51 112.93 65.421 32.284 56.089 66.979 176.29
34 7.799 112.71 54.023 42.395 44.679 0 176.18
35 7.841 112.2 56.336 0 60.988 0 175.94
36 8.047 113.92 55.583 42.463 61.837 69.772 177.81
37 7.764 113.99 55.846 41.099 57.383 27.188 177.27
38 7.504 113.72 54.251 40.832 0 64.489 175.82
39 8.291 114.21 57.642 41.658 62.083 0 178.53
40 7.97 114.43 55.819 33.053 58.141 64.733 172.33
41 8.347 114.89 63.619 32.224 58.617 63.361 177.27
42 8.206 115.37