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Copy pathB_HNCA.cw
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B_HNCA.cw
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;IBS_Best_HNCA
;BH-HNCA
;using broadband 15N pulses
;with option for NUWS in 13C dimension
;ZGOPTION -DINEPT
;BB 10/01/14
;
;$CLASS=BB-Assign
;$DIM=3D
;$TYPE=BEST-HSQC
;$SUBTYPE=
;$COMMENT=
;NUWS: the vclist is applied to the 13C dimension
;Note that it does NOT require 1 to be added to the first point (like some 2D experiments)
prosol relations=<IBS>
#include <Avance.incl>
#include <Grad.incl>
#include <Delay.incl>
;define delay DELTA9
;define delay DELTA10
/*******************************************************************/
/* calculation of shaped 1H pulse parameters */
/*******************************************************************/
"p41=7.2/(cnst2*bf1/1000000)" /* PC9 pulse length */
"spw25=plw1*(pow((p1*1.01/p41)/0.125,2))" /* PC9 power level */
"spoff25=bf1*(cnst1/1000000)-o1" /* PC9 offset */
;"spoal25=0.5"
"p42=4.875/(cnst2*bf1/1000000)" /* REBURP pulse length */
"spw26=plw1*(pow((p1*1.97/p42)/0.0798,2))" /* REBURP power level */
"spoff26=bf1*(cnst1/1000000)-o1" /* REBURP offset */
;"spoal26=0.5"
"p43=4.6/(cnst2*bf1/1000000)" /* EBURP pulse length */
"spw28=plw1*(pow((p1*1.04/p43)/0.06103,2))" /* EBURP power level */
"spoff28=bf1*(cnst1/1000000)-o1" /* EBURP offset */
# ifdef INEPT
# else
"spw29=plw1*(pow((p1*1.04/p43)/0.06103,2))" /* EBURP_TR power level */
# endif /*INEPT*/
;"spoal28=0"
"spoff29=bf1*(cnst1/1000000)-o1" /* EBURP_TR offset */
;"spoal29=1.0"
"p44 =p1*8.0" /* BIP pulse length */
"spoff30=0.0" /* BIP offset */
"spw30=plw1" /* BIP power level */
/*******************************************************************/
/* calculation of shaped 13C pulse parameters */
/*******************************************************************/
"p13=4.6/(60.0*bf2/1000000)" /* EBURP pulse length */
"spw2=plw2*(pow((p3*1.04/p13)/0.06103,2))" /* EBURP power level */
"spw8=plw2*(pow((p3*1.04/p13)/0.06103,2))" /* EBURP_TR power level */
;"spoal2=0"
;"spoal8=1"
"p14=4.875/(70.0*bf2/1000000)" /* REBURP pulse length */
"spw3=plw2*(pow((p3*1.97/p14)/0.0798,2))" /* REBURP power level */
;"spw5=plw2*(pow((p3*1.97/p14)/0.0798,2))" /* REBURP power level */
"spw7=plw2*(pow((p3*1.97/p14)/0.0798,2))" /* REBURP power level */
;"cnst21 = 173.0" /* CO frequency offset */
;"cnst22 = 54.0" /* CA frequency offset */
"spoff2=0"
"spoff3=0"
"spoff5=bf2*((cnst22-cnst21)/1000000)" /* shift from CO to CA */
"spoff7=bf2*((cnst21-cnst22)/1000000)" /* shift from CA to CO */
"spoff8=0"
"spoff9=0"
/*******************************************************************/
/* calculation of shaped 15N pulse parameters */
/*******************************************************************/
"p50 =500u" /* BIP pulse length */
"spoff50=0.0" /* BIP offset */
"spw50=plw3*(pow((p21*8/p50),2))" /* BIP power level */
"p51=4.875/(40*bf3/1000000)" /* REBURP pulse length */
"spw51=plw3*(pow((p21*1.97/p51)/0.0798,2))" /* REBURP power level */
"spoff51=0.0" /* REBURP offset */
;"spoal51=0.5"
/*******************************************************************/
/* DELAYS */
/*******************************************************************/
"d11=30m"
"d25=2.5m"
"d26=2.7m"
# ifdef INEPT
"d23=12m"
"DELTA4=d23-d26-p14-p44+p21*4/PI"
# else
"d23=12m-p43"
"DELTA4=d23-d26-p16-d16-p14-p44+p21*4/PI"
# endif /*INEPT*/
"d24=12m"
"DELTA1=d25-p41*0.5-p42*0.5+p50*0.5"
"DELTA2=d26-p16-d16-p42*0.5"
"DELTA3=d26-p17-d16-p43*0.5-p42*0.5"
"if (p50 > p14) DELTA5=p50-p14"
"if (p50 <= p14) DELTA5=0"
"DELTA6=d24-p51*0.5"
"DELTA7=d24-p51*0.5-d26-p44"
"DELTA8=p16+d16+de+8u"
"DELTA9=d26-p14"
/*******************************************************************/
/* time incremennts in 13CO dimension */
/*******************************************************************/
"d0=3u"
"in0=inf1/2"
/*******************************************************************/
/* time incremennts in 15N dimension */
/*******************************************************************/
;"d10=10u"
;"in10=inf2/2"
;"cnst30=0.5*(td2*0.5-1)*inf2/1000000"
;"if(cnst30 > d23) in29=(cnst30-d23)/(td2*0.5-1)"
;"if(cnst30 <= d23) in29=0"
;"d30=d23+10u" /* t2a */
;"if(cnst30 > d23) in30=in10-in29"
;"if(cnst30 <= d23) in30=in10"
"d10=3u"
"d30=d23+3u"
# ifdef INEPT
"d29=0" /* t2b */
# else
"d29=p43" /* t2b */
# endif /*INEPT*/
"in10=inf2/2"
"FACTOR2=d30*10000000*2/td2"
"in30=FACTOR2/10000000"
"if ( in30 > in10 ) { in29 = 0; } else { in29=in10-in30; }"
"if ( in30 > in10 ) { in30 = in10; }"
/*******************************************************************/
#ifdef NUWS
define loopcounter dsFlag
define list<loopcounter> nuwslist=<$VCLIST>
"dsFlag=1"
#endif /* NUWS */
"acqt0=0"
baseopt_echo
aqseq 312
1 d11 ze
2 d11 do:f3
3 5u
d1 pl1:f1 pl2:f2 pl3:f3
50u UNBLKGRAD
/**************************************/
/* H-N transfer */
/**************************************/
(p41:sp25 ph1) /* PC9 */
DELTA1
(center (p42:sp26 ph2) (p50:sp50 ph1):f3 )
DELTA1
(p41:sp25 ph2):f1 /* PC9 */
p16:gp3
d16 pl3:f3
/**************************************/
/* 15N-13CA transfer */
/**************************************/
30u fq=cnst22(bf ppm):f2 /* F2 carrier at CA */
(p21 ph1):f3
DELTA6
(center (p14:sp3 ph1):f2 (p51:sp51 ph1):f3 ) /* CO ,N 180deg */
DELTA7 pl3:f3
(p44:sp30 ph1)
d26
(p21 ph1):f3
p16:gp4
d16
/************************************************/
/* 13CA editing **/
/************************************************/
; total transverse time for evolution of 1JCC
; larger(p44,p14,p50)*2 + p14 + 20u [+ p13]?
(p13:sp2 ph14):f2 /* CA 90deg Exc */
d0
(center (p44:sp30 ph1):f1 (p14:sp7 ph1):f2 (p50:sp50 ph1):f3 ) /* H, CO ,N 180deg */
d0
(p14:sp3 ph1):f2
4u
(center (p44:sp30 ph1):f1 (p14:sp7 ph1):f2 (p50:sp50 ph1):f3 ) /* H, CO ,N 180deg */
10u
(p13:sp8 ph1):f2 /* CA 90deg FB */
p17:gp3
d16 pl3:f3
/************************************************/
/* 15N-13CA INEPT with 15N editing **/
/************************************************/
# ifdef INEPT
(p21 ph10):f3
(p50:sp50 ph1):f3
d10
(p14:sp7 ph1):f2 /* CO 180deg */
DELTA9 /* 1/4JNH-p14 */
(p44:sp30 ph1)
DELTA4
(p14:sp3 ph1):f2 /* CO 180deg */
d29 /* t2b */
(p50:sp50 ph1):f3
d30 pl3:f3 /* t2a */
# else
(p21 ph10):f3
(p50:sp50 ph1):f3
d10
(p14:sp7 ph1):f2 /* CA 180deg */
DELTA9 /* 1/4JNH-p14 */
(p44:sp30 ph1)
DELTA4
p16:gp1*EA
d16
(p14:sp3 ph1):f2 /* CO 180deg */
d29 /* t2b */
(p50:sp50 ph1):f3
d30 pl3:f3 /* t2a */
(p43:sp28 ph1) /* EBURP */
# endif /*INEPT*/
/**************************************/
/* H-N back transfer */
/* INEPT version */
/**************************************/
# ifdef INEPT
(p21 ph4):f3
p17:gp5
d16
(p43:sp28 ph1) /* EBURP */
p16:gp6
d16
DELTA2
(center (p42:sp26 ph2) (p51:sp51 ph1):f3 )
DELTA2 pl16:f3
p16:gp6
d16 BLKGRAD
# else
/**************************************/
/* H-N back transfer */
/* SE version */
/**************************************/
(p21 ph4):f3
p16:gp5
d16
DELTA2
(center (p42:sp26 ph1) (p51:sp51 ph1):f3 )
DELTA2
p16:gp5
d16 pl3:f3
(p21 ph5):f3
(p43:sp29 ph2) /* EBURP_REV */
/**************************************/
p17:gp6
d16
DELTA3
(center (p42:sp26 ph2) (p51:sp51 ph2):f3 )
DELTA3
p17:gp6
d16
(p43:sp28 ph1) /* EBURP */
/**************************************/
DELTA8
(p42:sp26 ph1) /* REBURP */
p16:gp2
d16 pl16:f3
4u BLKGRAD
# endif /*INEPT*/
/**************************************/
/* Signal detection & looping */
/**************************************/
go=2 ph31 cpds3:f3
#ifdef NUWS
if "dsFlag==0" goto 10
zd
"dsFlag=0"
goto 2 ; repeat following ds (without counting it as part of vclist)
10 4u
; repeat acquisition block according to schedule in vclist
lo to 2 times nuwslist
#endif /* NUWS */
d11 do:f3 mc #0 to 2
#ifdef NUWS
F1PH(calph(ph14, +90) & calclist(nuwslist,1), caldel(d0, +in0)& calph(ph14, +180)& calph(ph31, +180))
#else
F1PH(calph(ph14, +90), caldel(d0, +in0)& calph(ph14, +180)& calph(ph31, +180))
#endif
# ifdef INEPT
F2PH(calph(ph10, +90), caldel(d10, +in10) & caldel(d29, +in29) & caldel(d30, -in30) & calph(ph10, +180) & calph(ph31, +180))
# else
F2EA(calgrad(EA) & calph(ph5, +180), caldel(d10, +in10) & caldel(d29, +in29) & caldel(d30, -in30) & calph(ph10, +180) & calph(ph31, +180))
# endif /*INEPT*/
exit
ph1=0
ph2=3
ph3=2
ph4=0
ph5=1
ph10=0 0 2 2
ph14=0 2
ph18=0 0 0 0 2 2 2 2
ph31=0 2 2 0
;pl0 : 0W
;pl1 : f1 channel - power level for pulse (default)
;pl3 : f3 channel - power level for pulse (default)
;spnam2: Eburp2.1000
;spnam3: Reburp.1000
;spnam7: Reburp.1000
;spnam8: Eburp2tr.1000
;spoal2: 0
;spoal3: 0.5
;spoal7: 0.5
;spoal8: 1
;spnam25: Pc9_4_90.1000
;spnam26: Reburp.1000
;spnam28: Eburp2.1000
;spnam29: Eburp2tr.1000
;spnam30: Bip720,50,20.1
;spoal25: 0.5
;spoal26: 0.5
;spoal28: 0
;spoal30: 0.5
;spnam50: Bip720,50,20.1
;spnam51: Reburp.1000
;spoal50: 0.5
;spoal51: 0.5
;p1: 90 degree hard pulse (1H)
;p3: 90 degree hard pulse (13C)
;p21: 90 degree hard pulse (15N)
;p16: homospoil/gradient pulse [500 usec]
;p17: homospoil/gradient pulse [300 usec]
;p21: f3 channel - 90 degree high power pulse
;p22: f3 channel - 180 degree high power pulse
;p8 : f2 channel - 180 degree shaped pulse for inversion (adiabatic)
;p17: gradient pulse 3 [300 usec]
;p41: PC9
;p42: REBURP
;p43: EBURP
;d0 : incremented delay (F1) [3 usec]
;d1 : relaxation delay [200 ms]
;d11: delay for disk I/O [30 msec]
;d16: delay for homospoil/gradient recovery [200 usec]
;d25: 1/(4J(NH)
;d26: 1/(4J(NH)
;d27: 1/(4J(NH)
;cnst1: H(N) excitation frequency (in ppm) [8.2 ppm]
;cnst2: H(N) excitation band width (in ppm) [3.87 ppm]
;cnst21: CO chemical shift offset (in ppm) [173 ppm]
;cnst22: Calpha chemical shift offset (in ppm) [54 ppm]
;cnst26: Call chemical shift (offset, in ppm) [101 ppm]
;inf1: 1/SW(N) = 2 * DW(N)
;in0: 1/(2 * SW(N)) = DW(N)
;nd0: 2
;ns: 4 * n
;ds: >= 16
;td1: number of experiments in F1
;o2p: 54 ppm
;o3p: 118 ppm
;for z-only gradients:
;use gradient files:
;gpnam1: SMSQ10.32
;gpnam2: SMSQ10.32
;gpnam3: SMSQ10.32
;gpnam4: SMSQ10.32
;gpnam5: SMSQ10.32
;gpnam6: SMSQ10.32
;gpnam7: SMSQ10.32
;gpz3: -15%
;gpz4: 30%
;gpz5: 22%
;gpz6: 60%
;zgoptns: use -DINEPT
;Processing
;PHC0(F1): 45.0
;$Id: b_trosyetf3gpsi,v 1.2.2.1.4.1 2012/01/31 17:56:18 ber Exp $