Dear MArc,
On Fri, 8 Oct 2004, Marc Lenoir wrote:
> Hi,
>
> I wanted to create a restraint file for CNS from Analysis and I had a couple
> of problems:
>
> I imported a spectrum and I started to assign the crosspeaks. However,
> I didn't get why the streospecific protons have the numbers 2 and 3 (i.e.
> HB2 and HB3). Going to CNS latter on, it is not consistent with the name
> given by CNS (HB2 and HB1 are defined in the topology file of CNS for every
> amino acid). Also the HN proton (called HN in CNS) is called H in
> analysis... Is there any reason for this?
>
.
.
.
CCPN uses IUPAC names. CNS does not - it uses its own names. HB2 and HB3
are the correct IUPAC names for methylene beta protons, as H is the
IUPAC name for the backbone HN. Output files written by CCPN programs
for the specific use of CNS (e.g. ARIA peak lists) or output through
FormatConverter should convert the CCPN names to the appropriate naming
system (CNS in this case). Hopefully it does.
The other questions I'll leave to others who might be able to get an
answer more quickly
Yours,
Rasmus
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