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¹H NMR: Complex Splitting

¹H NMR: Complex Splitting

A proton M that is coupled to a proton X results in doublet signals for M. However, NMR-active nuclei can be simultaneously coupled to more than one nonequivalent nucleus. When M is coupled to a second proton A, such as in styrene oxide, each peak in the doublet is split into another doublet.
Splitting diagrams or splitting tree diagrams are routinely used to depict such complex couplings. While drawing splitting diagrams, the splitting with the larger coupling constant is usually applied...

¹H NMR: Interpreting Distorted and Overlapping Signals

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...

¹H NMR of Conformationally Flexible Molecules: Temporal Resolution

¹H NMR of Conformationally Flexible Molecules: Temporal Resolution

At room temperature, the chair conformer of cyclohexane undergoes rapid ring flipping between two equivalent chair conformers at a rate of approximately 105 times per second. These two chair conformers are in equilibrium. The rapid ring flipping results in the interconversion of the axial proton to an equatorial proton and an equatorial to the axial proton. Such interconversions are too rapid and cannot be detected on the NMR timescale. Hence, the NMR spectrometer cannot distinguish between the...

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

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...

2D NMR: Overview of Homonuclear Correlation Techniques

2D NMR: Overview of Homonuclear Correlation Techniques

Homonuclear correlation spectroscopy (COSY) is a powerful technique used in Nuclear Magnetic Resonance (NMR) spectroscopy to study the correlations between nuclei of the same type within a molecule. It provides information about scalar couplings between adjacent nuclei, which helps determine connectivity and structural information. There are several COSY variants, each with its unique strengths and experimental parameters.
COSY90 is the standard two-dimensional (2D) COSY experiment that...

NMR Spectrometers: Resolution and Error Correction

NMR Spectrometers: Resolution and Error Correction

When magnetic nuclei in a sample achieve resonance and undergo relaxation, the signal detected in NMR is an approximately exponential free induction decay. Fourier transform of an exponential decay yields a Lorentzian peak in the frequency domain. Lorentzian peaks in an NMR spectrum are defined by their amplitude, full width at half maximum, and position, where the peak width is governed by the spin-spin relaxation time alone. In real experiments, however, the applied magnetic field is rendered...

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Updated: Mar 7, 2026

Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR

Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR

Published on: December 16, 2013

Protein structure estimation from NMR data by matrix completion.

Zhicheng Li¹, Yang Li¹, Qiang Lei¹

¹Center for Quantum Technology Research, School of Physics, Beijing Institute of Technology, Beijing, 100081, China.

European Biophysics Journal : EBJ

|February 8, 2017

Summary

This summary is machine-generated.

This study introduces a novel two-stage method for determining protein structures from incomplete Nuclear Magnetic Resonance (NMR) data. The approach effectively reconstructs complex protein structures even with significant missing distance information.

Keywords:

Matrix completion Protein structure calculation The two-stage method

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Last Updated: Mar 7, 2026

Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR

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Published on: December 16, 2013

Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy

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Published on: September 17, 2017

A Protocol for Computer-Based Protein Structure and Function Prediction

A Protocol for Computer-Based Protein Structure and Function Prediction

Published on: November 3, 2011

Area of Science:

Biophysics
Structural Biology
Computational Chemistry

Background:

Understanding protein structure is crucial for elucidating physical and chemical properties.
Nuclear Magnetic Resonance (NMR) spectroscopy is a primary technique for protein structure determination.
Existing methods face challenges with incomplete or sparse structural data.

Purpose of the Study:

To develop a robust computational method for protein structure calculation from highly incomplete distance matrices.
To leverage Nuclear Magnetic Resonance (NMR) data effectively, even when substantial information is missing.
To improve the accuracy and efficiency of protein structure prediction.

Main Methods:

A two-stage approach combining distance matrix completion with an optimization algorithm.
Stage 1: Imputation of missing distances using triangle inequality properties.
Stage 2: Matrix completion using an accelerated proximal gradient algorithm for structure calculation.

Main Results:

Successful protein structure calculation from highly incomplete distance matrices derived from NMR data.
Demonstrated efficiency and accuracy of the proposed two-stage method through practical examples.
Analysis of recovery error provides theoretical validation for the method's performance.

Conclusions:

The proposed two-stage method offers a significant advancement in calculating protein structures from incomplete NMR data.
This approach enhances the utility of NMR spectroscopy in structural biology by addressing data sparsity.
The method provides a reliable computational tool for researchers in protein science and drug discovery.