Hi again Wim,
On 3/10/11 10:14 AM, "Wim Vranken" <[log in to unmask]> wrote:
>Hi Andrew,
>
>Glad it worked!
>
>> 1. The match resonances popup didn't have a good option for doing
>> everything all at once; where there were one or more residues with no
>> "mismatched" shifts there was a gap
>
>You should be able to do both more quickly: you can select the whole
>sequence range when connecting the CCPN to the 'format' sequence in
>the popup (just select the top option, if I remember correctly, where
>it just says "Link to chain ' '" and it will assume all sequence
>fragments are sequentially numbered).
I tried that, for some strange reason it was giving me sequential
mismatches, though - it introduced residues numbered 1 and 2 (my sequence
starts at 76) and then the corresponding "matches" were all off. This may
not be a general problem, though.
>>2. After fixing the atom types (Hba/Hbb -> HB2/HB3 in your example),
>> I got
>> a number of popups about having only one prochiral and asking if the
>> second should be assigned to the same shift or left unassigned. Is it
>> possible to add an option to leave everything missing as unassigned?
>>
>You can do this when running linkResonances manually, for the 'Status
>other atom for all single prochiral atoms' question select the 'Always
>ignore' option.
I'm not sure quite how I missed that!
Thanks,
Andrew
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