Optimal control derived sensitivity-enhanced CA-CO mixing sequences for MAS solid-state NMR. Applications in sequential protein backbone assignments.

Raw data pulse sequences and shapes for publication <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 ## 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 ## 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. # U-13C,15N,2H,1HN-SH3 sample at 55 kHz MAS<br> ./JB.1p3mm.20221122.sh3.2H13C15N100pcbackexch/1<br> 1H saturation recovery ./JB.1p3mm.20221122.sh3.2H13C15N100pcbackexch/2<br> 1H hard pulse calibraton ./JB.1p3mm.20221122.sh3.2H13C15N100pcbackexch/3<br> 15N hard pulse calibration ./JB.1p3mm.20221122.sh3.2H13C15N100pcbackexch/4<br> conventional hNH with rampCP optimalization ./JB.1p3mm.20221122.sh3.2H13C15N100pcbackexch/5<br> sensitivity-enhahced se-hNH with TROP optimalization ./JB.1p3mm.20221122.sh3.2H13C15N100pcbackexch/11<br> 2D conventional hNH with rampCP ./JB.1p3mm.20221122.sh3.2H13C15N100pcbackexch/12<br> 2D sensitivtiy-enhanced se-hNH with TROP ./JB.1p3mm.20221122.sh3.2H13C15N100pcbackexch/13<br> CO hard pulse and hCO CP calibration ./JB.1p3mm.20221122.sh3.2H13C15N100pcbackexch/14<br> CA hard pulse and hCA CP calibration ./JB.1p3mm.20221122.sh3.2H13C15N100pcbackexch/27<br> CACO homoTROP power optimalization in sensitivity-enhanced se-hCACOHN experiment ./JB.1p3mm.20221122.sh3.2H13C15N100pcbackexch/28<br> CACO INEPT delay optimalization in conventional hcoCAcoHN experiment ./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) ./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) ./JB.1p3mm.20221122.sh3.2H13C15N100pcbackexch/57 and 58<br> optimalization of selective CA and CO 90 and 180 pulse ./JB.1p3mm.20221122.sh3.2H13C15N100pcbackexch/59<br> COCA INEPT delay optimalization in conventional hCOcaHN experiment ./JB.1p3mm.20221122.sh3.2H13C15N100pcbackexch/60<br> COCA homoTROP power optimalization in sensitivity-enhanced se-hCOCAHN experiment ./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 ./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 ./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 ./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 ./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 ./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 ./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 ./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 <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 ./MAS_COCa_seTesting/63<br> sensitivity-enhanced se-hCOCA experiment with homoTROP pulse without diagonal-phase control <br> # U-13C,15N-fMLF at 20 kHz MAS<br> ./jb.20211102_fMLF_3.2/2<br> 13C direct excitation spectra ./jb.20211102_fMLF_3.2/3<br> 13C and 1H hard-pulse calibration and HC CP optimalization ./jb.20211102_fMLF_3.2/4<br> 15N hard-pulse calibration and HC CP optimalization ./jb.20211102_fMLF_3.2/5<br> NCA rampCP optimalization ./jb.20211102_fMLF_3.2/6<br> NCO rampCP optimalization ./jb.20211102_fMLF_3.2/79<br> sensitivity-enhanced se-hNCACO with TROP pulses ./jb.20211102_fMLF_3.2/83<br> sensitivity-enhanced se-hNCOCA with TROP pulses ./jb.20211102_fMLF_3.2/87<br> conventional hNCACO with rampCP and DREAM mixing ./jb.20211102_fMLF_3.2/87<br> conventional hNCOCA with rampCP and DREAM mixing