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 56.128 29.71 62.092 69.753 176.3
43 8.363 115.19 63.57 32.248 58.44 0 177.16
44 8.257 115.75 58.153 41.988 57.632 0 0
45 8.307 115.78 55.63 42.205 61.811 70.017 177.79
46 8.027 115.71 55.532 17.218 68.195 31.383 179.68
47 8.018 116.12 57.867 29.705 58.886 63.652 176.66
48 7.861 116.56 60.426 38.07 57.61 42.795 179.39
49 8.1 116.31 64.634 32.524 58.946 28.34 178.05
50 8.102 116.56 58.427 40.295 60.44 38.308 177.03
51 8.11 116.95 52.938 41.201 53.493 40.299 175.55
52 8.273 116.29 56.631 29.196 58.952 63.629 176.56
53 8.221 116.63 67.7 0 66.935 31.663 177.29
54 8.37 116.91 58.96 34.461 55.845 41.088 177.65
55 7.567 115.18 52.753 40.276 53.192 48.363 173.31
56 7.466 115.92 56.287 38.322 56.911 33.864 177.42
57 7.499 116.01 56.11 40.602 56.338 30.542 177.3
58 7.126 116.04 57.61 41.947 0 30.541 179.53
59 7.204 117 68.207 0 56.087 40.566 177.64
60 7.26 117.24 58.966 28.334 57.385 28.334 179.78
61 9.338 120.08 52.769 46.983 61.474 40.282 175.92
62 9.174 120.32 53.201 48.351 58.186 42.479 175.81
63 9.093 119.92 63.114 39.727 57.593 40.02 177.43
64 9.038 119.32 54.007 45.27 57.123 27.232 175.54
65 8.892 118.86 0 67.969 54.491 38.353 173.83
66 8.869 119.6 56.352 30.593 53.461 38.913 175.67
67 8.778 119.58 60.532 38.222 59.393 28.621 176.9
68 8.682 119 58.48 41.662 63.125 39.686 176.91
69 8.637 117.76 57.097 31.102 60.191 28.901 0
70 9.21 121.57 56.878 42.504 62.807 34.154 175.79
71 8.986 121.91 58.187 42.604 56.643 0 173.33
72 8.933 122.36 57.38 64.209 66.141 34.746 173.82
73 8.933 122.52 61.285 33.71 59.712 32.793 174.67
74 8.714 122.07 56.094 67.194 65.872 31.383 174.19
75 8.747 122.3 62.271 26.357 58.625 41.691 177.9