Resonance Assignment/Abacus/Peak Lists format

From Wiki

Share/Save/Bookmark< Resonance Assignment | Abacus(Redirected from Peak Lists format)
Jump to: navigation, search

Contents


1. SPARKY format.

Both referenced and not referenced peak lists can be provided in this format as input for FMCGUI.
Peaks referencing, if present, has format F#, were # is user defined PB-fragment ID. 

The volume/height, if present,  could be provided by digit number or by float number in E format (0.141E+10)


Example 1.1. Referenced HNCA  list:

     User         w1         w2         w3 

         F1     55.269    106.560      9.027 
         F1     43.558    106.560      9.026 
         F2     51.232    114.375      9.101 
         F2     59.634    114.375      9.096 
         F3     57.686    118.215      9.514 
         F3     59.071    118.215      9.519 
         F4     55.762    118.966      9.306 
         F4     59.071    118.966      9.306 
         F5     52.547    119.119      9.250 
         F5     59.071    119.119      9.249 
         F6     59.071    120.109      9.230 
         F6     55.128    120.109      9.232 
         F7     55.598    122.600      9.599 
         F9     56.184    122.430      9.316 
         F9     57.616    122.430      9.319 
        F11     58.719    122.464      9.158 
        F11     55.292    122.464      9.157 
        ....................................


Example 1.2. Not referenced N15-NOESY list.

     Assignment         w1         w2         w3   Data Height 

            ?-?-?      3.592    106.850      8.261      1435751 
            ?-?-?      4.244    106.850      8.259      1096259 
            ?-?-?      1.625    108.915      8.438       544482 
            ?-?-?      6.898    108.915      8.438       428124 
            ?-?-?      2.017    119.793      7.851       858875 
            ?-?-?      4.358    119.793      7.855      1260421 
            ?-?-?      4.573    126.081      8.518       590579 
            ?-?-?      3.891    126.081      8.522       651350 
            ?-?-?      5.665    125.092      8.261       793816 
            ?-?-?      3.567    125.092      8.264      1123055 
            ?-?-?      3.300    125.092      8.262       814461 
            ?-?-?      4.713    125.092      8.262      6211645 
            ?-?-?      6.976    125.092      8.262      2048095 
            ?-?-?      7.884    125.092      8.261       651915 
            ...................................................


Example 1.3. Not referenced HNCO list.

      w1        w2      w3 

  176.935    106.560   9.025 
  175.679    114.375   9.107 
  175.310    118.215   9.517 
  174.027    118.966   9.307 
  178.232    119.102   9.255 
  175.174    120.109   9.227 
  173.781    122.600   9.599 
  175.720    122.430   9.312 
  172.143    122.464   9.165 
  173.699    121.269   9.058 
  176.102    121.525   9.099 
  173.645    123.727   9.143 
  173.781    124.819   9.113 
  ..........................

Example 1.4. Referenced N15-HSQC list.

      User         w1         w2 

        F34    123.334      8.843 
        F99    122.498      7.685 
       F144    117.711      7.610 
       F163    121.227      8.178 
        F50    116.577      8.451 
         F1    106.560      9.025 
       F100    122.361      7.821 
       F101    121.372      7.868 
       F102    122.361      8.006 
       F103    122.378      8.048 
       F105    122.703      8.123 
       F106    122.327      8.231 
       F107    121.440      8.358 
       F109    120.570      8.577 
        F11    122.464      9.164 
       F111    120.535      8.306 
       F112    121.218      8.200 
       F113    120.843      8.157 
       F114    121.338      8.105 
       ...........................


Example 1.5. Nor referenced CBCACONH list.

..........



2. XEASY format.

Only not referenced peak lists could be provided in this format as input for FMCGUI.

The first line of the file should start with the character '#'.


Example 2.1. Not referenced Arom-NOESY list.

# Number of dimensions 3
#FORMAT xeasy3D
#INAME 1 C 
#INAME 2 H 
#INAME 3 HC
#CYANAFORMAT ChH
     1 132.896   7.221   7.216 1 U   0.141E+10  0.000E+00 e 0     0     0     0
     2 132.896   6.799   7.219 1 U   0.177E+09  0.000E+00 e 0     0     0     0
     3 132.896   4.695   7.217 1 U   0.205E+08  0.000E+00 e 0     0     0     0
     4 132.896   3.271   7.220 1 U   0.274E+08  0.000E+00 e 0     0     0     0
     5 132.896   3.006   7.219 1 U   0.180E+08  0.000E+00 e 0     0     0     0
     6 132.896   1.848   7.228 1 U   0.108E+08  0.000E+00 e 0     0     0     0
     7 132.896   1.436   7.233 1 U   0.112E+08  0.000E+00 e 0     0     0     0
     8 118.540   6.796   6.796 1 U   0.452E+10  0.000E+00 e 0     0     0     0
     9 118.540   7.221   6.792 1 U   0.228E+09  0.000E+00 e 0     0     0     0
    10 118.540   7.054   6.794 1 U   0.167E+09  0.000E+00 e 0     0     0     0
    11 118.540   4.708   6.795 1 U   0.641E+08  0.000E+00 e 0     0     0     0
    12 118.540   2.032   6.794 1 U   0.203E+08  0.000E+00 e 0     0     0     0
    13 118.540   0.537   6.797 1 U   0.380E+08  0.000E+00 e 0     0     0     0
    14 131.288   6.911   6.900 1 U   0.261E+09  0.000E+00 e 0     0     0     0
    15 131.288   7.170   6.899 1 U   0.897E+08  0.000E+00 e 0     0     0     0
    ............................................................................



3. "Standard" ABACUS format.

Only not referenced peak lists could be provided in this format as input for FMCGUI.


Example 3.1. Not referenced N15-NOESY list.

1   106.850   4.244   8.259   1096259 
2   108.915   1.625   8.438   544482 
3   108.915   6.898   8.438   428124 
4   119.793   2.017   7.851   858875 
5   119.793   4.358   7.855   1260421 
6   126.081   4.573   8.518   590579 
7   126.081   3.891   8.522   651350 
8   125.092   5.665   8.261   793816 
9   125.092   3.567   8.264   1123055 
......................................


Example 3.2. Not referenced C13-NOESY list.

1   61.234   2.083   4.157   0.124E+08 
2   61.234   7.471   4.152   0.751E+07 
3   31.252   4.219   2.974   0.814E+07 
4   31.252   4.222   3.029   0.985E+07 
5   50.670   4.728   3.651   0.114E+09 
6   17.853   2.445   0.865   0.506E+08 
7   17.853   3.055   0.868   0.189E+08 
8   17.853   3.837   0.868   0.285E+08 
9   17.853   7.122   0.873   0.278E+08 
10   17.853   6.847   0.868   0.185E+08 
11   17.853   8.292   0.860   0.263E+08 
12   17.853   8.393   0.860   0.198E+08 
........................................
Personal tools