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Related Concept Videos

NMR Spectroscopy: Spin–Spin Coupling01:08

NMR Spectroscopy: Spin–Spin Coupling

The spin state of an NMR-active nucleus can have a slight effect on its immediate electronic environment. This effect propagates through the intervening bonds and affects the electronic environments of NMR-active nuclei up to three bonds away; occasionally, even farther. This phenomenon is called spin–spin coupling or J-coupling. Coupling interactions are mutual and result in small changes in the absorption frequencies of both nuclei involved. While nuclei of the same element are involved in...
Nuclear Overhauser Enhancement (NOE)01:06

Nuclear Overhauser Enhancement (NOE)

Irradiation of a spin-active nucleus causes an increase or decrease in the signal intensity of neighboring nuclei that are not necessarily chemically bonded or involved in J-coupling. This phenomenon, called the nuclear Overhauser enhancement (NOE), results from through-space interactions between the nuclear spins. The NOE effect decreases with increasing internuclear distance and is generally not observed beyond 4 angstroms. In NOE, dipole-dipole interactions between neighboring spin-active...
¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

Spin systems where the difference in chemical shifts of the coupled nuclei is greater than ten times J are called first-order spin systems. These nuclei are weakly coupled, and their chemical shifts and coupling constant can generally be estimated from the well-separated signals in the spectrum.
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are slanted or...
Interpreting ¹H NMR Signal Splitting: The (n + 1) Rule01:10

Interpreting ¹H NMR Signal Splitting: The (n + 1) Rule

In the AX proton spin system, proton A can sense the two spin states of a coupled proton X, resulting in a doublet NMR signal with two peaks of equal (1:1) intensity. When proton A is coupled to two equivalent protons (AX2 spin system), the spin states of each X can be aligned with or against the external field, creating three possible scenarios. This results in a 1:2:1  triplet signal, where the central peak corresponds to the chemical shift of A and is twice as large or intense as the others.
Double Resonance Techniques: Overview01:12

Double Resonance Techniques: Overview

Double resonance techniques in Nuclear Magnetic Resonance (NMR) spectroscopy involve the simultaneous application of two different frequencies or radiofrequency pulses to manipulate and observe two distinct nuclear spins. One important application of double resonance is spin decoupling, which selectively suppresses coupling with one type of nucleus while observing the NMR signal from another nucleus, simplifying the spectrum and enhancing resolution.
Spin decoupling is usually achieved by...

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Related Experiment Video

Updated: May 30, 2026

Site Directed Spin Labeling and EPR Spectroscopic Studies of Pentameric Ligand-Gated Ion Channels
11:19

Site Directed Spin Labeling and EPR Spectroscopic Studies of Pentameric Ligand-Gated Ion Channels

Published on: July 4, 2016

Computer modeling of nitroxide spin labels on proteins.

Ma'mon M Hatmal1, Yiyu Li, Balachandra G Hegde

  • 1Department of Pharmacology and Pharmaceutical Sciences, University of Southern California, Los Angeles, CA 90089, USA.

Biopolymers
|July 28, 2011
PubMed
Summary

A new computational algorithm, PRONOX, rapidly calculates interlabel distances using electron paramagnetic resonance (EPR) and double electron-electron resonance (DEER) methods. This tool accurately predicts protein structures, aiding in determining complex protein tertiary structures.

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Published on: August 18, 2012

Area of Science:

  • Structural biology
  • Biophysics
  • Computational chemistry

Background:

  • Electron paramagnetic resonance (EPR) with site-directed spin labeling is crucial for determining protein structures intractable by other methods.
  • Measuring interlabel distances via double electron-electron resonance (DEER) is a key aspect of EPR-based structural determination.
  • Computational approaches can significantly aid in interpreting experimental DEER data by calculating interlabel distances.

Purpose of the Study:

  • To introduce PRONOX, a novel algorithm for the rapid computation of interlabel distances.
  • To validate PRONOX's accuracy by comparing its calculated distances with experimental DEER data.
  • To assess PRONOX's utility in determining protein tertiary structures.

Main Methods:

  • Development of the PRONOX algorithm for calculating interlabel distances based on spin label conformer distributions.
  • Incorporation of experimentally determined label distribution features and weighting of favorable conformers within PRONOX.
  • Validation of PRONOX using DEER data from amphiphysin, annexin B12, FCHo2 (F-BAR), endophilin, and α-synuclein.

Main Results:

  • PRONOX accurately reproduced 44 experimentally determined interlabel distances (r(2) = 0.94, slope = 0.98).
  • For amphiphysin, PRONOX predicted 9 out of 11 distances within 2.5 Å of experimental values.
  • The algorithm demonstrated high speed and accuracy in distance calculations.

Conclusions:

  • PRONOX provides a fast and accurate computational method for calculating interlabel distances.
  • The algorithm's performance suggests its potential for fitting DEER data to determine protein tertiary structures.
  • PRONOX can facilitate structural biology research by improving the interpretation of EPR/DEER experiments.