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NMR "goodies"


This page is under continuous construction. If you find bugs or would like to suggest improvements email j dot r dot lewandowski at warwick dot ac dot uk.

Disclaimer: All of the pulse programs and macros were tested on our 600 MHz Bruker Avance II+ or 850 MHz Bruker Avance III spectrometers. They should be generally free of any major errors but use them at your own risk.

Bruker Pulse Programs

Dual receiver: 1H-detected 3D, nested 13C-detected 2D

Pulse programs in Bruker format. Description in Gallo, Franks, Lewandowski J Magn Reson (2019) 305 219.

13C' and 15N R1 and R relaxation rates measurements (based on S3E-DCP)

Pulse sequences for measuring 13C' and 15N R1 and R using an experiment based on DCP with S3E block to remove splitting due to 1JCC (Lamley et al. PCCP DOI: 10.1039/C5CP03484A) will posted here soon. Until then contact the authors.

Bruker Decoupling Programs

Swept Low Power TPPM

Sequence: Swept Low Power TPPM (slpTPPM), example: sltppm_40pTr41 

Set up: 1. Set the pcpd to 2x rotor period, 2. The amplitude for the 1H field should be close to 1/4 of the spinning frequency. Ideally one should optimize decoupling strength over echo.

What is it useful for: Heteronuclear decoupling at spinning frequencies > 40 kHz in fully protonated systems. We also use it for solvent saturation in proton detected experiments (usually 50-200 ms).

If you use it, please cite: Lewandowski, J.R. et al. J. Am. Chem. Soc. 132, 8252-4 (2010).

AU Macros

Temperature calibration

caltemp - Calculate approximate temperature of your protein based on the chemical shift of water. Assumes use of the DSS (4,4-Dimethyl-4-silapentane-1-sulfonic acid) as the internal reference. The macro takes into account the pH and salt concentration. For the original references see: Hoogen, Y. T. van den, et al. (1988) Eur. J. Biochem., 171, 155-162 (original formula) and Wishart, D. S.,et al. (1995) J. Biomol. NMR, 6, 135-140 (dependence of water chemical shift on the pH and salt concentration).