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
## SEQUENCES ##
./sequences_renamed
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 ##
./shapes_renamed
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 ##
to decrease storage demands 3D-processed spectra were deleted and can be recovered using TopSpin command: ftnd 0
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
./JB.1p3mm.20221122.sh3.2H13C15N100pcbackexch/1
1H saturation recovery ./JB.1p3mm.20221122.sh3.2H13C15N100pcbackexch/2
1H hard pulse calibraton ./JB.1p3mm.20221122.sh3.2H13C15N100pcbackexch/3
15N hard pulse calibration ./JB.1p3mm.20221122.sh3.2H13C15N100pcbackexch/4
conventional hNH with rampCP optimalization ./JB.1p3mm.20221122.sh3.2H13C15N100pcbackexch/5
sensitivity-enhahced se-hNH with TROP optimalization ./JB.1p3mm.20221122.sh3.2H13C15N100pcbackexch/11
2D conventional hNH with rampCP ./JB.1p3mm.20221122.sh3.2H13C15N100pcbackexch/12
2D sensitivtiy-enhanced se-hNH with TROP ./JB.1p3mm.20221122.sh3.2H13C15N100pcbackexch/13
CO hard pulse and hCO CP calibration ./JB.1p3mm.20221122.sh3.2H13C15N100pcbackexch/14
CA hard pulse and hCA CP calibration ./JB.1p3mm.20221122.sh3.2H13C15N100pcbackexch/27
CACO homoTROP power optimalization in sensitivity-enhanced se-hCACOHN experiment ./JB.1p3mm.20221122.sh3.2H13C15N100pcbackexch/28
CACO INEPT delay optimalization in conventional hcoCAcoHN experiment ./JB.1p3mm.20221122.sh3.2H13C15N100pcbackexch/31 to 38
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
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
optimalization of selective CA and CO 90 and 180 pulse ./JB.1p3mm.20221122.sh3.2H13C15N100pcbackexch/59
COCA INEPT delay optimalization in conventional hCOcaHN experiment ./JB.1p3mm.20221122.sh3.2H13C15N100pcbackexch/60
COCA homoTROP power optimalization in sensitivity-enhanced se-hCOCAHN experiment ./JB.1p3mm.20221122.sh3.2H13C15N100pcbackexch/69
conventional 3D hCANH experiment using tmSPICE CAN transfer; with water suppression after first CP, 15% non-uniform sampled ./JB.1p3mm.20221122.sh3.2H13C15N100pcbackexch/70
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
conventional 3D hCONH experiment using tmSPICE CON transfer; with water suppression after first CP, 15% non-uniform sampled ./JB.1p3mm.20221122.sh3.2H13C15N100pcbackexch/73
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
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
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
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
conventional 3D hCOcaNH experiment using tmSPICE CN transfer and INEPT ‘complete forward’ COca; with water suppression after first CP, 15% non-uniform sampled
# U-13C,15N glycine at 16.5 kHz MAS
./MAS_COCa_seTesting/62
sensitivity-enhanced se-hCACO experiment with homoTROP pulse without diagonal-phase control ./MAS_COCa_seTesting/63
sensitivity-enhanced se-hCOCA experiment with homoTROP pulse without diagonal-phase control
# U-13C,15N-fMLF at 20 kHz MAS
./jb.20211102_fMLF_3.2/2
13C direct excitation spectra ./jb.20211102_fMLF_3.2/3
13C and 1H hard-pulse calibration and HC CP optimalization ./jb.20211102_fMLF_3.2/4
15N hard-pulse calibration and HC CP optimalization ./jb.20211102_fMLF_3.2/5
NCA rampCP optimalization ./jb.20211102_fMLF_3.2/6
NCO rampCP optimalization ./jb.20211102_fMLF_3.2/79
sensitivity-enhanced se-hNCACO with TROP pulses ./jb.20211102_fMLF_3.2/83
sensitivity-enhanced se-hNCOCA with TROP pulses ./jb.20211102_fMLF_3.2/87
conventional hNCACO with rampCP and DREAM mixing ./jb.20211102_fMLF_3.2/87
conventional hNCOCA with rampCP and DREAM mixing