3D Peak List in SPARKY Format
ADAPT-NMR provides 3D peak lists in SPARKY format for all the
experiments collected in 2D:
HNCO, HN(CO)CA, HNCA,
HNCB, CBCA(CO)NH, and HN(CA)CO
It
provides both assigned and non-assigned peak lists. The output can be uploaded
to SPARKY program from
edition or comparison with full 3D spectra. The example shown here represents a
portion of the CBCA(CO)NH peak list from the RI-Brazzein protein.
a)
Non-assigned
peak list
Assignment w1
w2 w3
?-?-?
7.826 32.039 116.080
?-?-?
9.324 29.130 116.029
?-?-?
8.868 36.809 127.984
?-?-?
8.372 58.423 118.945
?-?-?
8.111 28.686 120.113
?-?-?
8.136 32.232 119.999
?-?-?
9.072 52.226 118.013
?-?-?
6.581 40.419 111.959
?-?-?
7.826 59.383 116.080
...
...
...
b)
Assigned peak list
Assignment w1 w2 w3
C16H-K15CB-C16N 7.826
32.039 116.080
N10H-E9CB-N10N 9.324
29.130 116.029
V7H-K6CB-V7N 8.868
36.809 127.984
C24H-Q23CA-C24N 8.372
58.423 118.945
K44H-E43CB-K44N 8.111
28.686 120.113
L30H-K29CB-L30N 8.136
32.232 119.999
E43H-D42CA-E43N 9.072
52.226 118.013
K32H-D31CB-K32N 6.581
40.419 111.959
C16H-K15CA-C16N 7.826
59.383 116.080
...
...
...