# 1 "/opt/topspin3.0/exp/stan/nmr/lists/pp/hccconhgp3d2" ;hccconhgp3d2 ;avance-version (10/02/26) ;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= ;$COMMENT= prosol relations= # 1 "/opt/topspin3.0/exp/stan/nmr/lists/pp/Avance.incl" 1 ;Avance3.incl ; for AV III ; ;avance-version (07/12/14) ; ;$CLASS=HighRes Incl ;$COMMENT= # 165 "/opt/topspin3.0/exp/stan/nmr/lists/pp/Avance.incl" ;$Id: Avance3.incl,v 1.9 2009/07/02 16:40:43 ber Exp $ # 38 "/opt/topspin3.0/exp/stan/nmr/lists/pp/hccconhgp3d2" 2 # 1 "/opt/topspin3.0/exp/stan/nmr/lists/pp/Grad.incl" 1 ;Grad2.incl - include file for Gradient Spectroscopy ; for 1 ; ;avance-version (07/01/17) ; ;$CLASS=HighRes Incl ;$COMMENT= # 27 "/opt/topspin3.0/exp/stan/nmr/lists/pp/Grad.incl" define list EA= # 31 "/opt/topspin3.0/exp/stan/nmr/lists/pp/Grad.incl" ;$Id: Grad2.incl,v 1.13 2009/07/02 16:40:43 ber Exp $ # 39 "/opt/topspin3.0/exp/stan/nmr/lists/pp/hccconhgp3d2" 2 # 1 "/opt/topspin3.0/exp/stan/nmr/lists/pp/Delay.incl" 1 ;Delay.incl - include file for commonly used delays ; ;version 00/02/07 ; ;$CLASS=HighRes Incl ;$COMMENT= # 9 "/opt/topspin3.0/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 TAU define delay TAU1 define delay TAU2 define delay TAU3 define delay TAU4 define delay TAU5 # 29 "/opt/topspin3.0/exp/stan/nmr/lists/pp/Delay.incl" ;delays for centering pulses 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 # 48 "/opt/topspin3.0/exp/stan/nmr/lists/pp/Delay.incl" ;loop counters define loopcounter COUNTER define loopcounter SCALEF define loopcounter FACTOR1 define loopcounter FACTOR2 define loopcounter FACTOR3 # 58 "/opt/topspin3.0/exp/stan/nmr/lists/pp/Delay.incl" ;$Id: Delay.incl,v 1.13 2009/07/02 16:40:43 ber Exp $ # 40 "/opt/topspin3.0/exp/stan/nmr/lists/pp/hccconhgp3d2" 2 # 43 "/opt/topspin3.0/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/topspin3.0/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/topspin3.0/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/topspin3.0/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/topspin3.0/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/topspin3.0/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)" "MCWRK = 0.029412*d11" "MCREST = d11 - d11" dccorr # 97 "/opt/topspin3.0/exp/stan/nmr/lists/pp/hccconhgp3d2" # 97 "/opt/topspin3.0/exp/stan/nmr/lists/pp/hccconhgp3d2" 1 ze # 1 "mc_line 97 file /opt/topspin3.0/exp/stan/nmr/lists/pp/hccconhgp3d2 exp. def. of mc cmd. after ze" # 98 "/opt/topspin3.0/exp/stan/nmr/lists/pp/hccconhgp3d2" d11 pl16:f3 # 1 "mc_line 99 file /opt/topspin3.0/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/topspin3.0/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/topspin3.0/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/topspin3.0/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/topspin3.0/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/topspin3.0/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/topspin3.0/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" MCWRK ip3 + phval3 "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 "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" MCWRK ip3 + phval3 "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 "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" MCWRK ip3 + phval3 "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 "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" MCWRK ip3 + phval3 "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 "phval0 = ph2loop * 1" MCWRK setgrad EA lo to LBLST1 times ST1CNT MCWRK "t1loop=0" "ph1loop=0" MCWRK # 240 "/opt/topspin3.0/exp/stan/nmr/lists/pp/hccconhgp3d2" exit # 243 "/opt/topspin3.0/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/topspin3.0/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/topspin3.0/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/topspin3.0/exp/stan/nmr/lists/pp/hccconhgp3d2" ;Processing ;SR(F1): 1/4 SWH(F1) # 357 "/opt/topspin3.0/exp/stan/nmr/lists/pp/hccconhgp3d2" ;$Id: hccconhgp3d2,v 1.20.2.5 2010/03/23 08:06:26 ber Exp $