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3 results for “Solid state MAS NMR”
NMR assignment of methyl groups in solid-state using 1H-detection and fast MAS - NMR raw and processed data
<p>This data set contains raw NMR data in Bruker format for experimental series on (1) 2,3-13C-labelled microcrystalline alanine, (2) U-13C,15N-labelled N-fomylated microcrystalline tripeptide Met-Leu-Phe, and (3,4) two differently labelled (ILV-C4 and ILV-C5) microcrystalline chicken-alpha-spectrin SH3 domain. Measurements were performed at 14.4 T and 55.5 kHz MAS (alanine), 18.8 T and 55.5 and 98 kHz MAS (fMLF), 23.5 T and 55.5 kHz (SH3 C5), 18.8T and 55.5 and 94.5 kHz MAS (SH3 C5) and 18.8T and 55.5 and 94.5 kHz MAS (SH3 C4). The data set also contains Fourier processed data (spectra) in UCSF format, Sparky project, save and peak list files. Pulse programs for Bruker spectrometers are provided. The data set is complemented with SIMPSON scripts for simulation of spin dynamics under aformentioned conditions.</p>
Optimal control derived sensitivity-enhanced CA-CO mixing sequences for MAS solid-state NMR. Applications in sequential protein backbone assignments.
<p>Raw data pulse sequences and shapes for publication</p> <p><br> ## SEQUENCES ##<br> ./sequences_renamed<br> Pulse programs introduiced in this work. Previous pulse programs can be obtained from https://doi.org/10.5281/zenodo.7016441 or https://optimal-nmr.net/experiments.html</p> <p>## SHAPES ##<br> ./shapes_renamed<br> TROP shaped pulses for homonuclear 13C-13C homonuclear mixing discussed in this work. Heteronuclear shaped pulses can be obtained from https://doi.org/10.5281/zenodo.7016441 or https://optimal-nmr.net/sequences.html</p> <p>## RAW DATA ##<br> to decrease storage demands 3D-processed spectra were deleted and can be recovered using TopSpin command: ftnd 0<br> TopSpin NUS licence is required for processing of the NUS-sampled data. Transformed data can be obtained from authors on request.</p> <p># U-13C,15N,2H,1HN-SH3 sample at 55 kHz MAS<br> ./JB.1p3mm.20221122.sh3.2H13C15N100pcbackexch/1<br> 1H saturation recovery</p> <p>./JB.1p3mm.20221122.sh3.2H13C15N100pcbackexch/2<br> 1H hard pulse calibraton</p> <p>./JB.1p3mm.20221122.sh3.2H13C15N100pcbackexch/3<br> 15N hard pulse calibration</p> <p>./JB.1p3mm.20221122.sh3.2H13C15N100pcbackexch/4<br> conventional hNH with rampCP optimalization</p> <p>./JB.1p3mm.20221122.sh3.2H13C15N100pcbackexch/5<br> sensitivity-enhahced se-hNH with TROP optimalization</p> <p>./JB.1p3mm.20221122.sh3.2H13C15N100pcbackexch/11<br> 2D conventional hNH with rampCP </p> <p>./JB.1p3mm.20221122.sh3.2H13C15N100pcbackexch/12<br> 2D sensitivtiy-enhanced se-hNH with TROP </p> <p>./JB.1p3mm.20221122.sh3.2H13C15N100pcbackexch/13<br> CO hard pulse and hCO CP calibration</p> <p>./JB.1p3mm.20221122.sh3.2H13C15N100pcbackexch/14<br> CA hard pulse and hCA CP calibration</p> <p>./JB.1p3mm.20221122.sh3.2H13C15N100pcbackexch/27<br> CACO homoTROP power optimalization in sensitivity-enhanced se-hCACOHN experiment</p> <p>./JB.1p3mm.20221122.sh3.2H13C15N100pcbackexch/28<br> CACO INEPT delay optimalization in conventional hcoCAcoHN experiment</p> <p>./JB.1p3mm.20221122.sh3.2H13C15N100pcbackexch/31 to 38<br> comparison of hCANH experiment efficiency using combination of coherence transfer methods (rampCP, tmSPICE and TROP) for CAN and NN transfer (see experiment tiles)</p> <p>./JB.1p3mm.20221122.sh3.2H13C15N100pcbackexch/41 to 45<br> comparison of hCONH experiment efficiency using combination of coherence transfer methods (rampCP, tmSPICE and TROP) for CON and NN transfer (see experiment tiles)</p> <p>./JB.1p3mm.20221122.sh3.2H13C15N100pcbackexch/57 and 58<br> optimalization of selective CA and CO 90 and 180 pulse</p> <p>./JB.1p3mm.20221122.sh3.2H13C15N100pcbackexch/59<br> COCA INEPT delay optimalization in conventional hCOcaHN experiment</p> <p>./JB.1p3mm.20221122.sh3.2H13C15N100pcbackexch/60<br> COCA homoTROP power optimalization in sensitivity-enhanced se-hCOCAHN experiment</p> <p>./JB.1p3mm.20221122.sh3.2H13C15N100pcbackexch/69<br> conventional 3D hCANH experiment using tmSPICE CAN transfer; with water suppression after first CP, 15% non-uniform sampled</p> <p>./JB.1p3mm.20221122.sh3.2H13C15N100pcbackexch/70<br> sensitivity-enhanced 3D se-hCANH experiment using TROP transfer; with water suppression after first CP, 15% non-uniform sampled</p> <p>./JB.1p3mm.20221122.sh3.2H13C15N100pcbackexch/72<br> conventional 3D hCONH experiment using tmSPICE CON transfer; with water suppression after first CP, 15% non-uniform sampled</p> <p>./JB.1p3mm.20221122.sh3.2H13C15N100pcbackexch/73<br> sensitivity-enhanced 3D se-hCONH experiment using TROP transfer; with water suppression after first CP, 15% non-uniform sampled</p> <p>./JB.1p3mm.20221122.sh3.2H13C15N100pcbackexch/74<br> sensitivity-enhanced 3D se-hCAcoNH experiment using TROP transfer and homoTROP; with water suppression after first CP, 15% non-uniform sampled</p> <p>./JB.1p3mm.20221122.sh3.2H13C15N100pcbackexch/75<br> conventional se-hcoCAcoNH experiment using tmSPICE CN transfer and INEPT ‘out-and-back’ coCAco transfer; with water suppression before NH transfer, 15% non-uniform sampled</p> <p>./JB.1p3mm.20221122.sh3.2H13C15N100pcbackexch/76<br> sensitivity-enhanced 3D se-hCOcaNH experiment using TROP transfer and homoTROP; with water suppression after first CP, 15% non-uniform sampled</p> <p>./JB.1p3mm.20221122.sh3.2H13C15N100pcbackexch/77<br> conventional 3D hCOcaNH experiment using tmSPICE CN transfer and INEPT ‘complete forward’ COca; with water suppression after first CP, 15% non-uniform sampled</p> <p><br> # U-13C,15N glycine at 16.5 kHz MAS<br> ./MAS_COCa_seTesting/62<br> sensitivity-enhanced se-hCACO experiment with homoTROP pulse without diagonal-phase control</p> <p>./MAS_COCa_seTesting/63<br> sensitivity-enhanced se-hCOCA experiment with homoTROP pulse without diagonal-phase control</p> <p><br> # U-13C,15N-fMLF at 20 kHz MAS<br> ./jb.20211102_fMLF_3.2/2<br> 13C direct excitation spectra</p> <p>./jb.20211102_fMLF_3.2/3<br> 13C and 1H hard-pulse calibration and HC CP optimalization</p> <p>./jb.20211102_fMLF_3.2/4<br> 15N hard-pulse calibration and HC CP optimalization</p> <p>./jb.20211102_fMLF_3.2/5<br> NCA rampCP optimalization</p> <p>./jb.20211102_fMLF_3.2/6<br> NCO rampCP optimalization</p> <p>./jb.20211102_fMLF_3.2/79<br> sensitivity-enhanced se-hNCACO with TROP pulses</p> <p>./jb.20211102_fMLF_3.2/83<br> sensitivity-enhanced se-hNCOCA with TROP pulses</p> <p>./jb.20211102_fMLF_3.2/87<br> conventional hNCACO with rampCP and DREAM mixing</p> <p>./jb.20211102_fMLF_3.2/87<br> conventional hNCOCA with rampCP and DREAM mixing</p>
Data for "Resolving Structures of Paramagnetic Systems in Chemistry and Materials Science by Solid-State NMR: the Revolving Power of Ultra-Fast MAS"
<p>Raw NMR data</p>
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