Good morning -
I have a question regarding ambiguous assignments in nmrview's xpk file and its conversion to xeasy format.
Say I have an ambiguous peak (in nmrview format) that looks like this:
2 {10.HA1 45.HA2} 4.271 0.065 0.103 ? 0.000 {?} {15.HA 11.HA } 4.262 0.131 0.290 ? 0.000 {?} {10.CA 45.CA} 46.524 1.304 3.587 ? 0.000 {?} 5903.96924 15.33530 0 {?} 0
the output looks like:
3 4.271 46.524 4.262 1 T 5.904e+03 0.00e+00 a 0 159 156 461
159 156 159
159 781 461
159 781 159
783 781 461
783 781 159
783 156 461
783 156 159
making the following noes (which is not correct - the last two listed below):
10.HA1/10.CA has a possible noe to 15.HA or 11.HA
-and-
45.HA2/45.CA has a possible noe to 15.HA or 11.HA
-and-
10.HA1/45.CA has a possible noe to 15.HA or 11.HA
-and-
45.HA2/10.CA has a possible noe to 15.HA or 11.HA
but the xeasy output should look like:
3 4.271 46.524 4.262 1 T 5.904e+03 0.00e+00 a 0 159 156 461
159 156 159
783 781 461
783 781 159
making the following noes (which is correct):
10.HA1/10.CA has a possible noe to 15.HA or 11.HA
-and-
45.HA2/45.CA has a possible noe to 15.HA or 11.HA
Is there a way to make formatconvert recognize that the hetero atom should be linked to the donor atom? i.e. 10.HA1-10.CA not 10.HA1-45.CA and 45.HA2-45.CA and not 10.HA1-45.CA
Any input would be greatly appreciated, many thanks
Ben
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