thesisandpapers

In case of some formatting problems, you can easily change formats on bmrb website: http://www.bmrb.wisc.edu/software/starch/ Usually it's easy even to "make" Sparky format in excel (if you don't know how to do it in terminal), use "Concatenate" command to add text together, for example: Q1N-HN-CA-CB-C, then Sparky format looks like: Assignment w1 w2 w3 w4 w5 Q1N-HN-CA-CB-C 123.046 8.298 53.18113 26.51555 175.4883 G2N-HN-CA-CB-C 103.031 5.632 41.25012 80.24249 176.281 BMRB asks for: Input file must contain column names in the first line. First column must contain residue sequence numbers, second column: residue labels (pref.  PDB Ligand Expo  Component Identifiers). Names of the first two columns are ignored, names of subsequent columns are used for atom names. Data lines (starting from the 2nd line) must contain residue sequence number, label, followed by shift values. ...

Are you exporting peak height from ccpn peak list? Be careful! I think the error is connected with peak picking - if you do that in the program, then should be all right, but if you are importing peaks then you can get a random number in peak height.. That's what I had vs. what should be there:   How to avoid the error: Select all in peak list. Recalc Fit. Parabolic. No. Done.

This is how we do it in our lab. We then calculate T2. First, update your CCPNMR if you are using new TopSpin.  Bruker changed their format in TopSpin 3.5 and there is an update which fixes the problem that that caused. If you have any errors in ccpn do not hesitate to send it with your email address, Wayne is kindly responding for that. Open your pseudo 3D spectra. For T1 point values use vd list (seconds), for T1 rho vp list (in microseconds), for hetNOE 0,1. Somehow I had order problem before update: values for T1 started at second value and finished at first in ccpn order. So instead of 0.05, 1.2, 6, ..., 0.5, 1.8 I put: 1.2, 6, ..., 0.5, 1.8, 0.05. But after updated ccpn it was in right order. Molecule - Add Sequence Experiments - NMR series - add series Other - Format conventer - import - single files - peaks - sparky The right format should look like that: Assignment         w1       ...