Resonance Assignment/Abacus/Peak Lists format
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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 ........................................