BioNMR - Analysis of NMR relaxation with MATHEMATICA

Dr. Leo Spyracopoulos offers a download of the following Mathematica notebooks for analysis of NMR relaxation data from his website.

Inertia Tensor: This notebook will read a pdb file and calculate the components of the inertia tensor. A trace through the Calpha atoms of the protein is shown, along with the principal components of the inertia tensor; this trace can be rotated in real time.
Schurr Analysis: This noteboook will read backbone amide 15N-T1,-T2, and NOE data collected at a single magnetic field strength and calculate S2, a local overall correlation time, and an internal correlation time on a per residue basis.
Relaxation Decay: This notebook will read a sparky peak intensity file generated from the rh command and fit the peak heights to a two-parameter exponential decay to extract T1 or T2.
Lipari-Szabo-Clore Analysis: This noteboook will read backbone amide 15N-T1,-T2, and NOE data collected at a single magnetic field strength and perform a "model free" analysis with model selection via Akaike's Information Criteria.
Spectral Density Analysis: This noteboook will read backbone amide 15N-T1,-T2, and NOE data collected at a single magnetic field strength and perform a quasi-spectral density analysis. Errors for the spectral density values are estimated using Monte Carlo analysis.