# 1 "/opt/topspin3.2/exp/stan/nmr/lists/pp/hccconhgp3d2"
;hccconhgp3d2
;avance-version (12/01/11)
;HCCCONH
;3D sequence with
;   inverse correlation for triple resonance using 
;      dipsi2 and inept transfer steps 
;
;      F1(H,t1) -> F2(Caliph. -> Ca) -> F2(C=O) -> F3(N,t2) -> F1(H,t3)
;
;on/off resonance Ca and C=O pulses using shaped pulse
;phase sensitive (t1)
;phase sensitive using Echo/Antiecho-TPPI gradient selection (t2)
;using semi-constant time in t1
;using constant time in t2
;(use parameterset HCCCONHGP3D2)
;
;G.T. Montelione, B.A. Lyons, S.D. Emerson & M. Tashiro, 
;   J. Am. Chem. Soc. 114, 10974-75 (1992)
;S. Grzesiek, J. Anglister & A. Bax, J. Magn. Reson. 101 B, 114-9 (1993)
;B.A. Lyons & G.T. Montelione, J. Magn. Reson. 101 B, 206-9 (1993)
;T.M. Logan, E.T. Olejniczak, R.X. Xu & S.W. Fesik, 
;   J. Biomol. NMR 3, 225-31 (1993)
;R.T. Clowes, W. Boucher, C.H. Hardman, P.J. Domaille & E.D. Laue,
;   J. Biomol. NMR 3, 349-354 (1993)
;T. Carlomagno, M. Maurer, M. Sattler, M.G. Schwendinger, S.J. Glaser
;   & C. Griesinger, J. Biomol. NMR 8, 161-170 (1996)
;
;$CLASS=HighRes
;$DIM=3D
;$TYPE=
;$SUBTYPE=
;$COMMENT=


prosol relations=<triple>
# 1 "/opt/topspin3.2/exp/stan/nmr/lists/pp/Avance.incl" 1
;Avance3.incl
;   for AV III
;
;avance-version (13/06/17)
;
;$CLASS=HighRes Incl
;$COMMENT=


# 169 "/opt/topspin3.2/exp/stan/nmr/lists/pp/Avance.incl"
;$Id: Avance3.incl,v 1.9.8.3 2013/08/30 09:44:49 ber Exp $
# 38 "/opt/topspin3.2/exp/stan/nmr/lists/pp/hccconhgp3d2" 2

# 1 "/opt/topspin3.2/exp/stan/nmr/lists/pp/Grad.incl" 1
;Grad2.incl  -  include file for Gradient Spectroscopy
;   for TCU3
;
;avance-version (07/01/17)
;
;$CLASS=HighRes Incl
;$COMMENT=

# 27 "/opt/topspin3.2/exp/stan/nmr/lists/pp/Grad.incl"
define list<gradient> EA=<EA>


# 31 "/opt/topspin3.2/exp/stan/nmr/lists/pp/Grad.incl"
;$Id: Grad2.incl,v 1.13.8.1 2012/01/31 17:56:17 ber Exp $
# 39 "/opt/topspin3.2/exp/stan/nmr/lists/pp/hccconhgp3d2" 2

# 1 "/opt/topspin3.2/exp/stan/nmr/lists/pp/Delay.incl" 1
;Delay.incl  -  include file for commonly used delays
;
;version (13/08/07)
;
;$CLASS=HighRes Incl
;$COMMENT=

# 9 "/opt/topspin3.2/exp/stan/nmr/lists/pp/Delay.incl"
;general delays

define delay DELTA
define delay DELTA1
define delay DELTA2
define delay DELTA3
define delay DELTA4
define delay DELTA5
define delay DELTA6
define delay DELTA7
define delay DELTA8
define delay DELTA9
define delay DELTA10
define delay DELTA11
define delay DELTA12
define delay DELTA13
define delay DELTA14
define delay DELTA15
define delay DELTA16

define delay TAU
define delay TAU1
define delay TAU2
define delay TAU3
define delay TAU4
define delay TAU5
define delay TAU6
define delay TAU7
define delay TAU8
define delay TAU9
# 40 "/opt/topspin3.2/exp/stan/nmr/lists/pp/Delay.incl"
define delay INCR1
define delay INCR2
define delay INCR3
define delay INCR4
define delay INCR5
define delay INCR6


;delays for centering pulses
# 50 "/opt/topspin3.2/exp/stan/nmr/lists/pp/Delay.incl"
define delay CEN_HN1
define delay CEN_HN2
define delay CEN_HN3
define delay CEN_HC1
define delay CEN_HC2
define delay CEN_HC3
define delay CEN_HC4
define delay CEN_HP1
define delay CEN_HP2
define delay CEN_CN1
define delay CEN_CN2
define delay CEN_CN3
define delay CEN_CN4
define delay CEN_CP1
define delay CEN_CP2


;loop counters
# 69 "/opt/topspin3.2/exp/stan/nmr/lists/pp/Delay.incl"
define loopcounter COUNTER
define loopcounter SCALEF
define loopcounter FACTOR1
define loopcounter FACTOR2
define loopcounter FACTOR3
define loopcounter FACTOR4
define loopcounter FACTOR5
define loopcounter FACTOR6


# 80 "/opt/topspin3.2/exp/stan/nmr/lists/pp/Delay.incl"
;$Id: Delay.incl,v 1.13.8.2 2013/08/30 09:44:49 ber Exp $
# 40 "/opt/topspin3.2/exp/stan/nmr/lists/pp/hccconhgp3d2" 2


# 43 "/opt/topspin3.2/exp/stan/nmr/lists/pp/hccconhgp3d2"
"p2=p1*2"
"p22=p21*2"
"d11=30m"
"d12=20u"
"d13=4u"

"d3=1.1m"
"d4=1.7m"
"d21=3.6m"
"d22=4.4m"
"d23=12.4m"
"d25=5.5m"
"d26=2.3m"

# 58 "/opt/topspin3.2/exp/stan/nmr/lists/pp/hccconhgp3d2"
"d0=d4"
"d10=d23/2-p14/2"
"d20=3u"
"d28=d4+p14+d20"
"d29=d23/2-p14/2-p26-d25-4u"
"d30=d23/2-p14/2"

"in0=inf1/2"
"in10=inf2/4"

"FACTOR1=d28*10000000*2/td1"
"in28=FACTOR1/10000000"
# 71 "/opt/topspin3.2/exp/stan/nmr/lists/pp/hccconhgp3d2"
"if ( in28 > in0 ) { in20 = 0; } else { in20=in0-in28; }"
"if ( in28 > in0 ) { in28 = in0; }"

"in29=in10"
"in30=in10"

# 78 "/opt/topspin3.2/exp/stan/nmr/lists/pp/hccconhgp3d2"
"l1=(d15/(p9*115.112))"


"DELTA1=d23+4u-d22"
"DELTA2=d25-p16-d16-4u"
"DELTA3=p16+d16+7u"
# 86 "/opt/topspin3.2/exp/stan/nmr/lists/pp/hccconhgp3d2"
"spoff2=0"
"spoff3=0"
"spoff5=bf2*((cnst21-cnst23)/1000000)"
"spoff7=bf2*((cnst22-cnst21)/1000000)"
"spoff8=0"
"spoff9=bf2*((cnst22-cnst23)/1000000)"


aqseq 321
# 1 "mc_line 97 file /opt/topspin3.2/exp/stan/nmr/lists/pp/hccconhgp3d2 exp. def. part of mc cmd. before ze"
; dimension 3 aq-mode (F2) Echo-Antiecho (F1) States-TPPI  F2->F1
define delay MCWRK
define delay MCREST
define delay d0orig
"d0orig=d0"
define delay d20orig
"d20orig=d20"
define delay d28orig
"d28orig=d28"
define delay d10orig
"d10orig=d10"
define delay d29orig
"d29orig=d29"
define delay d30orig
"d30orig=d30"
define loopcounter t2loop
"t2loop=0"
define loopcounter t1loop
"t1loop=0"
define loopcounter ph1loop
"ph1loop=0"
define loopcounter ph2loop
"ph2loop=0"
define loopcounter ST1CNT
"ST1CNT = td1 / 2"
define loopcounter ST2CNT
"ST2CNT = td2 / 2"
"MCREST = d11 - d11"
"MCWRK = 0.029412*d11"

    dccorr
# 97 "/opt/topspin3.2/exp/stan/nmr/lists/pp/hccconhgp3d2"
# 97 "/opt/topspin3.2/exp/stan/nmr/lists/pp/hccconhgp3d2"
1 ze
# 1 "mc_line 97 file /opt/topspin3.2/exp/stan/nmr/lists/pp/hccconhgp3d2 exp. def. of mc cmd. after ze"
      "d0=d0orig + t1loop * in0 "
      "d20=d20orig + t1loop * in20 "
      "d28=d28orig - t1loop * in28 "
      "phval3 = (ph1loop % 4) * 90"
      "phval3 = (phval3 + t1loop * -90)%360"
      MCWRK ip3 + phval3
      "d10=d10orig + t2loop * in10 "
      "d29=d29orig + t2loop * in29 "
      "d30=d30orig - t2loop * in30 "
      "phval7 = (ph2loop % 2) * 180"
      MCWRK ip7 + phval7
      "phval6 = (t2loop * 180)%360"
      MCWRK ip6 + phval6
      "phval8 = (t2loop * 180)%360"
      MCWRK ip8 + phval8
      "phval31 = (t2loop * 180)%360"
      MCWRK ip31 + phval31
      MCWRK
      "phval0 = ph2loop * 1"
      MCWRK setgrad EA
# 98 "/opt/topspin3.2/exp/stan/nmr/lists/pp/hccconhgp3d2"
  d11 pl16:f3
# 1 "mc_line 99 file /opt/topspin3.2/exp/stan/nmr/lists/pp/hccconhgp3d2 exp. start label for mc cmd."
2 MCWRK  * 8 do:f3
LBLF2, MCWRK  * 8
LBLST2, MCWRK  * 9
LBLF1, MCWRK  * 8
LBLST1, MCWRK 
  MCREST
# 100 "/opt/topspin3.2/exp/stan/nmr/lists/pp/hccconhgp3d2"
3 d11 fq=cnst23(bf ppm):f2
  d12 pl32:f1
  d1 cw:f1 ph29
  4u do:f1
  d12 pl1:f1 pl0:f2 pl3:f3
  50u setnmr3|0 setnmr0|34|32|33 ctrlgrad 0

  (p1 ph3):f1
  d0
  (p14:sp3 ph1):f2
  d20
  (p2 ph1):f1
  d28
  (p1 ph2):f1

  4u
  p16:gp1
  d16
# 119 "/opt/topspin3.2/exp/stan/nmr/lists/pp/hccconhgp3d2"
  (p13:sp2 ph1):f2
  d3
  (center (p2 ph1):f1 (p14:sp3 ph1):f2 )
  d3 
  (p13:sp8 ph2):f2

  4u
  d12 pl15:f2

						;begin DIPSI2
7 (p9*3.556 ph23):f2
  (p9*4.556 ph25):f2
  (p9*3.222 ph23):f2
  (p9*3.167 ph25):f2
  (p9*0.333 ph23):f2
  (p9*2.722 ph25):f2
  (p9*4.167 ph23):f2
  (p9*2.944 ph25):f2
  (p9*4.111 ph23):f2
  
  (p9*3.556 ph25):f2
  (p9*4.556 ph23):f2
  (p9*3.222 ph25):f2
  (p9*3.167 ph23):f2
  (p9*0.333 ph25):f2
  (p9*2.722 ph23):f2
  (p9*4.167 ph25):f2
  (p9*2.944 ph23):f2
  (p9*4.111 ph25):f2
# 149 "/opt/topspin3.2/exp/stan/nmr/lists/pp/hccconhgp3d2"
  (p9*3.556 ph25):f2
  (p9*4.556 ph23):f2
  (p9*3.222 ph25):f2
  (p9*3.167 ph23):f2
  (p9*0.333 ph25):f2
  (p9*2.722 ph23):f2
  (p9*4.167 ph25):f2
  (p9*2.944 ph23):f2
  (p9*4.111 ph25):f2

  (p9*3.556 ph23):f2
  (p9*4.556 ph25):f2
  (p9*3.222 ph23):f2
  (p9*3.167 ph25):f2
  (p9*0.333 ph23):f2
  (p9*2.722 ph25):f2
  (p9*4.167 ph23):f2
  (p9*2.944 ph25):f2
  (p9*4.111 ph23):f2
  lo to 7 times l1
						;end DIPSI2

  d12 pl19:f1 pl0:f2
  d12 cpds1:f1 ph2
# 174 "/opt/topspin3.2/exp/stan/nmr/lists/pp/hccconhgp3d2"
  (p13:sp2 ph4):f2
  4u
  (p14:sp5 ph1):f2
  d21 
  (p24:sp9 ph1):f2
  4u
  (p14:sp5 ph1):f2
  d21
  (p13:sp8 ph2):f2

  4u
  d12 fq=cnst21(bf ppm):f2

  (p13:sp2 ph5):f2
  d22
  (p14:sp7 ph1):f2
  DELTA1 pl3:f3
  (center (p14:sp3 ph1):f2 (p22 ph8):f3 )
  d23
  (p14:sp7 ph1):f2
  4u
  (p13:sp8 ph1):f2
# 197 "/opt/topspin3.2/exp/stan/nmr/lists/pp/hccconhgp3d2"
  4u
  4u do:f1
  (p26 ph10):f1
  4u
  p16:gp2
  d16
  (p26 ph2):f1
  4u cpds1:f1 ph1

  (p21 ph6):f3
  d30
  (p14:sp7 ph1):f2
  d30
  (center (p14:sp3 ph1):f2 (p22 ph1):f3 )
  d10
  (p14:sp7 ph1):f2
  d29
  4u do:f1
  (p26 ph9):f1
  4u
  p16:gp3*EA
  d16 
  DELTA2 pl1:f1

  (center (p1 ph1):f1 (p21 ph1):f3 )
  d26
  (center (p2 ph1):f1 (p22 ph1):f3 )
  d26
  (center (p1 ph2):f1 (p21 ph7):f3 )
  d26
  (center (p2 ph1):f1 (p22 ph1):f3 )
  d26
  (p1 ph1):f1
  DELTA3
  (p2 ph1):f1
  3u
  p16:gp4
  d16 pl16:f3
  4u setnmr3^0 setnmr0^34^32^33 ctrlgrad 7
  go=2 ph31 cpd3:f3
# 1 "mc_line 237 file /opt/topspin3.2/exp/stan/nmr/lists/pp/hccconhgp3d2 exp. mc cmd. in line"
  MCWRK  do:f3 wr #0 if #0 zd 

  "ph2loop+=1"
      "d0=d0orig + t1loop * in0 "
      "d20=d20orig + t1loop * in20 "
      "d28=d28orig - t1loop * in28 "
      "phval3 = (ph1loop % 4) * 90"
      "phval3 = (phval3 + t1loop * -90)%360"
      MCWRK ip3 + phval3
      "d10=d10orig + t2loop * in10 "
      "d29=d29orig + t2loop * in29 "
      "d30=d30orig - t2loop * in30 "
      "phval7 = (ph2loop % 2) * 180"
      MCWRK ip7 + phval7
      "phval6 = (t2loop * 180)%360"
      MCWRK ip6 + phval6
      "phval8 = (t2loop * 180)%360"
      MCWRK ip8 + phval8
      "phval31 = (t2loop * 180)%360"
      MCWRK ip31 + phval31
      MCWRK
      "phval0 = ph2loop * 1"
      MCWRK setgrad EA
  lo to LBLF2 times 2
  MCWRK 

  "t2loop+=1"
      "d0=d0orig + t1loop * in0 "
      "d20=d20orig + t1loop * in20 "
      "d28=d28orig - t1loop * in28 "
      "phval3 = (ph1loop % 4) * 90"
      "phval3 = (phval3 + t1loop * -90)%360"
      MCWRK ip3 + phval3
      "d10=d10orig + t2loop * in10 "
      "d29=d29orig + t2loop * in29 "
      "d30=d30orig - t2loop * in30 "
      "phval7 = (ph2loop % 2) * 180"
      MCWRK ip7 + phval7
      "phval6 = (t2loop * 180)%360"
      MCWRK ip6 + phval6
      "phval8 = (t2loop * 180)%360"
      MCWRK ip8 + phval8
      "phval31 = (t2loop * 180)%360"
      MCWRK ip31 + phval31
      MCWRK
      "phval0 = ph2loop * 1"
      MCWRK setgrad EA
  lo to LBLST2 times ST2CNT
  MCWRK 
  "t2loop=0"
  "ph2loop=0"
  MCWRK 

  "ph1loop+=1"
      "d0=d0orig + t1loop * in0 "
      "d20=d20orig + t1loop * in20 "
      "d28=d28orig - t1loop * in28 "
      "phval3 = (ph1loop % 4) * 90"
      "phval3 = (phval3 + t1loop * -90)%360"
      MCWRK ip3 + phval3
      "d10=d10orig + t2loop * in10 "
      "d29=d29orig + t2loop * in29 "
      "d30=d30orig - t2loop * in30 "
      "phval7 = (ph2loop % 2) * 180"
      MCWRK ip7 + phval7
      "phval6 = (t2loop * 180)%360"
      MCWRK ip6 + phval6
      "phval8 = (t2loop * 180)%360"
      MCWRK ip8 + phval8
      "phval31 = (t2loop * 180)%360"
      MCWRK ip31 + phval31
      MCWRK
      "phval0 = ph2loop * 1"
      MCWRK setgrad EA
  lo to LBLF1 times 2
  MCWRK 

  "t1loop+=1"
      "d0=d0orig + t1loop * in0 "
      "d20=d20orig + t1loop * in20 "
      "d28=d28orig - t1loop * in28 "
      "phval3 = (ph1loop % 4) * 90"
      "phval3 = (phval3 + t1loop * -90)%360"
      MCWRK ip3 + phval3
      "d10=d10orig + t2loop * in10 "
      "d29=d29orig + t2loop * in29 "
      "d30=d30orig - t2loop * in30 "
      "phval7 = (ph2loop % 2) * 180"
      MCWRK ip7 + phval7
      "phval6 = (t2loop * 180)%360"
      MCWRK ip6 + phval6
      "phval8 = (t2loop * 180)%360"
      MCWRK ip8 + phval8
      "phval31 = (t2loop * 180)%360"
      MCWRK ip31 + phval31
      MCWRK
      "phval0 = ph2loop * 1"
      MCWRK setgrad EA
  lo to LBLST1 times ST1CNT
  MCWRK 
  "t1loop=0"
  "ph1loop=0"
  MCWRK
# 240 "/opt/topspin3.2/exp/stan/nmr/lists/pp/hccconhgp3d2"
exit
# 243 "/opt/topspin3.2/exp/stan/nmr/lists/pp/hccconhgp3d2"
ph1=0
ph2=1
ph3=0 0 0 0 2 2 2 2
ph4=0 0 2 2
ph5=0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2
ph6=0 2
ph7=3
ph8=0
ph9=3
ph10=2
ph23=0
ph25=2
ph29=0
ph31=0 2 2 0 2 0 0 2 2 0 0 2 0 2 2 0


;pl0 : 0W
;pl1 : f1 channel - power level for pulse (default)
;pl3 : f3 channel - power level for pulse (default)
;pl15: f2 channel - power level for TOCSY-spinlock
;pl16: f3 channel - power level for CPD/BB decoupling
;pl19: f1 channel - power level for CPD/BB decoupling
;pl32: f1 channel - power level for low power presaturation
;sp2: f2 channel - shaped pulse  90 degree  (C=O on resonance)
;sp3: f2 channel - shaped pulse 180 degree  (on resonance)
;sp5: f2 channel - shaped pulse 180 degree  (C=O off resonance)
;sp7: f2 channel - shaped pulse 180 degree  (Ca off resonance)
;sp8: f2 channel - shaped pulse  90 degree  (on resonance)
;                  for time reversed pulse
;sp9: f2 channel - shaped pulse 180 degree  (Ca on resonance)
;     sp9 might require higher selectivity than sp3
;p1 : f1 channel -  90 degree high power pulse
;p2 : f1 channel - 180 degree high power pulse
;p9 : f2 channel -  90 degree low power pulse
;p13: f2 channel -  90 degree shaped pulse
;p14: f2 channel - 180 degree shaped pulse
;p16: homospoil/gradient pulse                         [1 msec]
;p21: f3 channel -  90 degree high power pulse
;p22: f3 channel - 180 degree high power pulse
;p24: f2 channel - 180 degree shaped pulse (sp9)
;p26: f1 channel -  90 degree pulse at pl19
;d0 : incremented delay (F1 in 3D) = d4
;d1 : relaxation delay; 1-5 * T1
;d3 : 1/(6J(CH)                                        [1.1 msec]
;d4:  1/(4J(CH)                                        [1.7 msec]
;d10: incremented delay (F2 in 3D) = d23/2-p14/2
;d11: delay for disk I/O                               [30 msec]
;d12: delay for power switching                        [20 usec]
;d13: short delay                                      [4 usec]
;d15: TOCSY mixing time                                [12 msec]
;d16: delay for homospoil/gradient recovery
;d20: incremented delay (F1 in 3D)                     [3 usec]
;d21: 1/(2J(CaCO))                                     [3.6 msec]
;d22: 1/(2J'(CaCO)                                     [4.4 msec]
;d23: constant time delay T(N) = 1/(4J'(NCO)           [12.4 msec]
;d25: 1/(2J'(NH))                                      [5.5 msec]
;d26: 1/(4J(NH))                                       [2.3 msec]
;d28: decremented delay (F1 in 3D) = d4+p14+d20
;d29: incremented delay (F2 in 3D) = d23/2-p14/2-p26-d25-4u
;d30: decremented delay (F2 in 3D) = d23/2-p14/2
;cnst21: CO chemical shift (offset, in ppm)
;cnst22: Calpha chemical shift (offset, in ppm)
;cnst23: Caliphatic chemical shift (offset, in ppm)
;o2p: Caliphatic chemical shift (cnst23)
;l1: loop for DIPSI2 cycle: ((p6*115.112) * l1) = mixing time
;inf1: 1/SW(Hali) = 2 * DW(Hali)
;inf2: 1/SW(N) = 2 * DW(N)
;in0: 1/(2 * SW(Hali)) =  DW(Hali)
;nd0: 2
;in10: 1/(2 * SW(N)) = DW(N)
;nd10: 4
;in20: = in0 - in28
;in28: = d28 * 2 / td1
;in29: = in10
;in30: = in10
;ns: 16 * n
;ds: >= 16
;td1: number of experiments in F1       td1 min = 2 * d28 / in0
;td2: number of experiments in F2       td2 max = 2 * d30 / in30
;FnMODE: States-TPPI in F1 (not suitable for TPPI)
;FnMODE: echo-antiecho in F2
;cpds1: decoupling according to sequence defined by cpdprg1
;cpd3: decoupling according to sequence defined by cpdprg3
;pcpd1: f1 channel - 90 degree pulse for decoupling sequence
;pcpd3: f3 channel - 90 degree pulse for decoupling sequence
# 330 "/opt/topspin3.2/exp/stan/nmr/lists/pp/hccconhgp3d2"
;use gradient ratio:    gp 1 : gp 2 : gp 3 : gp 4
;                         50 :  -30 :   80 :  8.1

;for z-only gradients:
;gpz1: 50%
;gpz2: -30%
;gpz3: 80%
;gpz4: 8.1%

;use gradient files:   
;gpnam1: SMSQ10.100
;gpnam2: SMSQ10.100
;gpnam3: SMSQ10.100
;gpnam4: SMSQ10.100
# 346 "/opt/topspin3.2/exp/stan/nmr/lists/pp/hccconhgp3d2"
;set pl32 to 0W when presaturation is not required
;   use pl1 + 75 to 80dB to reduce radiation damping


# 351 "/opt/topspin3.2/exp/stan/nmr/lists/pp/hccconhgp3d2"
;Processing

;SR(F1): 1/4 SWH(F1)

# 357 "/opt/topspin3.2/exp/stan/nmr/lists/pp/hccconhgp3d2"
;$Id: hccconhgp3d2,v 1.25.6.1 2012/01/31 17:56:22 ber Exp $
