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b_trosy_hzdqc.cw
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;BEST-TROSY-H(Z/D)QC
; Waudby, Ouvry, Davis & Christodoulou (J Biomol NMR, in press)
;
;options:
; -DLABEL_CN = 13C decoupling
; -DDQ = HDQC (otherwise runs HZQC)
; -DONE_D = first-row
; -DOFFRES_PRESAT = presat, pl9 on cnst21 (Hz bf)
prosol relations=<triple>
#include <Avance.incl>
#include <Grad.incl>
#include <Delay.incl>
"d11=30m"
"d12=20u"
"d13=4u"
"d21=1s/(cnst4*4)"
"p22=p21*2"
"in0=inf1"
# ifdef ONE_D
"d0=2u"
#else
"d0=in0/2-p21*4/3.1415"
# endif /*ONE_D*/
"d2=p39-p39*cnst39-0.3633*p21"
"d3=0.5*p40-0.3633*p21"
"DELTA1=d21-p39*cnst39-p40*0.5-p16-d16-4u"
"DELTA2=d21-0.3633*p21-p16-d16-4u-0.5*p40"
"DELTA3=d21-p40-p16-d16-4u"
"DELTA4=d21-0.5*p40-p16-d16-4u-p21-de"
"acqt0=de"
#ifdef LABEL_CN
"d10=DELTA3+d3+p21+d0*0.5-p8*0.5"
"d9=DELTA3+d3+p21+d0*0.5-p8*0.5"
"in10=in0*0.5"
"in9=in0*0.5"
#endif
# ifdef OFFRES_PRESAT
"TAU=d1-d11-60u-d12*2-d13-d12-50u-p21-2*p16-2*d16-12u"
# else
"TAU=d1-d11-d12-50u-p21-2*p16-2*d16-12u"
# endif /*OFFRES_PRESAT*/
;"spoff23=bf1*(cnst19/1000000)-o1"
;"spoff24=bf1*(cnst19/1000000)-o1"
"spoff23=0" ; for amides on-resonance (recommended)
"spoff24=0"
"l0=1" ; loop counter for shifting 1H 180 pulse between echo/anti-echoes
1 ze
d11
2 d11
4u UNBLKGRAD
p16:gp3
d16
4u BLKGRAD
# ifdef OFFRES_PRESAT
30u fq=cnst21(bf hz):f1
d12 pl9:f1
TAU cw:f1 ph1
d13 do:f1
d12 pl1:f1
30u fq=0:f1
# else
TAU
# endif /*OFFRES_PRESAT*/
3 d12 pl3:f3
50u UNBLKGRAD
; purge Nz
(p21 ph1):f3
4u
p16:gp0
d16
; begin main sequence
if "l0 %2 == 1"
{
(p39:sp23 ph10) (d2 p21 ph11):f3
}
else
{
(p39:sp23 ph10) (d2 p21 ph21):f3
}
DELTA1
4u
p16:gp1
d16
(center (p40:sp24 ph1) (p22 ph12):f3 )
4u
p16:gp1
d16
if "l0 %2 == 1"
{
#ifdef LABEL_CN
(ralign (p40:sp24 ph16 DELTA3) (DELTA2 p21 ph13 d0 p21 ph1 d3 DELTA3):f3 (p8:sp13 ph1 d10):f2 )
#else
(ralign (p40:sp24 ph16) (DELTA2 p21 ph13 d0 p21 ph1 d3):f3 )
DELTA3
#endif /*LABEL_CN*/
}
else
{
#ifdef LABEL_CN
(DELTA3 p40:sp24 ph16) (DELTA3 d3 p21 ph23 d0 p21 ph1 DELTA2):f3 (d9 p8:sp13 ph1):f2
#else
DELTA3
(p40:sp24 ph16) (d3 p21 ph23 d0 p21 ph1 DELTA2):f3
#endif /*LABEL_CN*/
}
4u
p16:gp2
d16
(center (p40:sp24 ph1) (p22 ph1):f3 )
4u
p16:gp2
d16
DELTA4 BLKGRAD
(p21 ph14):f3
go=2 ph31
#ifdef LABEL_CN
d11 mc #0 to 2
F1EA(iu0 & ip13*2 & ip14*2, id0 & id10 & id9 & ip10*2 & ip31*2)
#else
d11 mc #0 to 2
F1EA(iu0 & ip13*2 & ip14*2, id0 & ip10*2 & ip31*2)
#endif /*LABEL_CN*/
exit
ph1=0
ph10=0
ph11=2 0 3 1
ph21=2 0 1 3
ph12=0
#ifdef DQ
ph13=1 3 2 0
ph23=1 3 0 2
ph14=3
#else /* ZQ */
ph13=1 3 0 2
ph23=1 3 2 0
ph14=1
#endif
ph16=0 0 0 0 1 1 1 1 2 2 2 2 3 3 3 3
ph31=0 2 3 1 2 0 1 3
;pl3 : f3 channel - power level for pulse (default)
;pl9 : f1 channel - power level for presaturation
;pl26: f3 channel - power level for CPD/BB decoupling (low power)
;sp23: f1 channel - shaped pulse 90 degree (Pc9_4_90.1000)
;sp24: f1 channel - shaped pulse 180 degree (Reburp.1000)
;p16: homospoil/gradient pulse [1 msec]
;p21: f3 channel - 90 degree high power pulse
;p39: f1 channel - 90 degree shaped pulse for excitation
; Pc9_4_120.1000 (120o) (1958us at 950 MHz)
;p40: f1 channel - 180 degree shaped pulse for refocussing
; Reburp.1000 (1432us at 950 MHz)
;d0 : incremented delay (2D) = in0/2-p21*4/3.1415
;d1 : relaxation delay
;d11: delay for disk I/O [30 msec]
;d12: delay for power switching [20 usec]
;d16: delay for homospoil/gradient recovery
;d21 : 1/(4J)NH
;cnst4: = J(NH)
;cnst19: H(N) chemical shift (offset, in ppm) [8.2 ppm]
;cnst21: frequency (in Hz) for off-resonance presaturation
;cnst39: compensation of chemical shift evolution during p39
; Pc9_4_90.1000: 0.514
;NS: 4 * n
;DS: 16
;td1: number of experiments
;FnMODE: Echo-AntiEcho
;use gradient ratio: gp 0 : gp 1 : gp 2
; -16 : 11 : 7
;for z-only gradients:
;gpz0: -16%
;gpz1: 11%
;gpz2: 7%
;gpz3: -23%
;use gradient files:
;gpnam0: SMSQ10.100
;gpnam1: SMSQ10.100
;gpnam2: SMSQ10.100
;gpnam3: SMSQ10.100
;Processing
;PHC0(F1): 90
;PHC1(F1): -180
;FCOR(F1): 1