# 1 "/opt/topspin2.1/exp/stan/nmr/lists/pp/user/hcchdigp3d_arom" ;hcchdigp3d ;avance-version (08/06/03) ;HCCH-TOCSY ;3D sequence with ; inverse correlation using multiple inept transfer and ; C-C DIPSI3 spinlock ; ; F1(H,t1) -> F2(C,t2) -> F2(C') -> F1(H',t3) ; ;off resonance C=O pulse using shaped pulse ;phase sensitive (t1) ;phase sensitive (t2) ;spinlock during z-filter ;(use parameterset HCCHDIGP3D) ; ;(L.E. Kay, G.Y. Xu, A.U. Singer, D.R. Muhandiram & J. D. Forman-Kay ; J. Magn. Reson. B 101, 333 - 337 (1993)) ; ;$CLASS=HighRes ;$DIM=3D ;$TYPE= ;$SUBTYPE= ;$COMMENT= prosol relations= # 1 "/opt/topspin2.1/exp/stan/nmr/lists/pp/Avance.incl" 1 ;Avance2.incl ; for 1 ; ;avance-version (07/08/21) ; ;$CLASS=HighRes Incl ;$COMMENT= ;$Id: Avance2.incl,v 1.17.2.1 2007/09/14 16:17:35 ber Exp $ # 29 "/opt/topspin2.1/exp/stan/nmr/lists/pp/user/hcchdigp3d_arom" 2 # 1 "/opt/topspin2.1/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= define list EA= ;$Id: Grad2.incl,v 1.12 2007/01/22 14:22:35 ber Exp $ # 30 "/opt/topspin2.1/exp/stan/nmr/lists/pp/user/hcchdigp3d_arom" 2 # 1 "/opt/topspin2.1/exp/stan/nmr/lists/pp/Delay.incl" 1 ;Delay.incl - include file for commonly used delays ; ;version 00/02/07 ; ;$CLASS=HighRes Incl ;$COMMENT= ;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 ;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 ;loop counters define loopcounter COUNTER define loopcounter SCALEF define loopcounter FACTOR1 define loopcounter FACTOR2 define loopcounter FACTOR3 ;$Id: Delay.incl,v 1.12 2005/11/10 12:16:58 ber Exp $ # 31 "/opt/topspin2.1/exp/stan/nmr/lists/pp/user/hcchdigp3d_arom" 2 "p2=p1*2" "p4=p3*2" "p22=p21*2" "d11=30m" "d12=20u" "d4=1.56m" ;tau a "d21=1.04m" ;tau c "d23=475u" ;tau b "p16=500u" "p19=2m" "p29=300u" "p30=5m" "p31=4.4m" "d16=150u" "d0=3u" "d10=3u" "in0=inf1/2" "in10=inf2/2" "DELTA1=d4-p16-d16-4u" "DELTA2=d4-p16-d16-4u+d0*2+p4" "DELTA3=d23-p29-d16" "DELTA4=p22+p2+d10*2+4u" "DELTA5=d21-p16-d16-4u" "DELTA6=d4-p16-d16-p3*2-7u+p1" "d31=(p9*54.33*4)*l1" "spoff5=bf2*(cnst21/1000000)-o2" aqseq 312 # 1 "mc_line 78 file /opt/topspin2.1/exp/stan/nmr/lists/pp/user/hcchdigp3d_arom expanding definition part of mc command before ze" ; dimension 3 aq-mode (F2) States-TPPI (F1) States-TPPI F2->F1 define delay MCWRK define delay MCREST define loopcounter ST1CNT "ST1CNT = td2 / (2)" define loopcounter ST2CNT "ST2CNT = td1 / (2)" "MCWRK = 0.125000*d11" "MCREST = d11 - d11" dccorr # 78 "/opt/topspin2.1/exp/stan/nmr/lists/pp/user/hcchdigp3d_arom" 1 d11 ze # 1 "mc_line 78 file /opt/topspin2.1/exp/stan/nmr/lists/pp/user/hcchdigp3d_arom expanding definition of mc command after ze" # 79 "/opt/topspin2.1/exp/stan/nmr/lists/pp/user/hcchdigp3d_arom" d31 pl12:f2 # 1 "mc_line 80 file /opt/topspin2.1/exp/stan/nmr/lists/pp/user/hcchdigp3d_arom expanding start label for mc command" 2 MCWRK do:f2 LBLSTS2, MCWRK * 2 LBLF2, MCWRK * 3 LBLSTS1, MCWRK LBLF1, MCWRK MCREST # 81 "/opt/topspin2.1/exp/stan/nmr/lists/pp/user/hcchdigp3d_arom" 3 d1 50u setnmr3|0 setnmr0|34|32|33 ctrlgrad 0 d12 pl1:f1 (p1 ph3) 4u p16:gp1 d16 DELTA1 pl2:f2 d0 (p4 ph1):f2 d0 (p2 ph1) 4u p16:gp1 d16 DELTA2 pl3:f3 (p1 ph2) p19:gp3 d16 (p3 ph4):f2 d10 (p22 ph1):f3 4u p29:gp2 d16 p29:gp2 d16 p2 ph1 d10 (p4 ph1):f2 DELTA4 p29:gp2 d16 p29:gp2 d16 (p3 ph2):f2 4u d12 pl15:f2 ;begin DIPSI3 9 (p9*2.722 ph7):f2 (p9*4.389 ph9):f2 (p9*2.778 ph7):f2 (p9*3.056 ph9):f2 (p9*0.333 ph7):f2 (p9*2.556 ph9):f2 (p9*4.000 ph7):f2 (p9*2.722 ph9):f2 (p9*4.111 ph7):f2 (p9*3.778 ph9):f2 (p9*3.889 ph7):f2 (p9*2.889 ph9):f2 (p9*3.000 ph7):f2 (p9*0.333 ph9):f2 (p9*2.500 ph7):f2 (p9*4.050 ph9):f2 (p9*2.830 ph7):f2 (p9*4.389 ph9):f2 (p9*2.722 ph9):f2 (p9*4.389 ph7):f2 (p9*2.778 ph9):f2 (p9*3.056 ph7):f2 (p9*0.333 ph9):f2 (p9*2.556 ph7):f2 (p9*4.000 ph9):f2 (p9*2.722 ph7):f2 (p9*4.111 ph9):f2 (p9*3.778 ph7):f2 (p9*3.889 ph9):f2 (p9*2.889 ph7):f2 (p9*3.000 ph9):f2 (p9*0.333 ph7):f2 (p9*2.500 ph9):f2 (p9*4.050 ph7):f2 (p9*2.830 ph9):f2 (p9*4.389 ph7):f2 (p9*2.722 ph9):f2 (p9*4.389 ph7):f2 (p9*2.778 ph9):f2 (p9*3.056 ph7):f2 (p9*0.333 ph9):f2 (p9*2.556 ph7):f2 (p9*4.000 ph9):f2 (p9*2.722 ph7):f2 (p9*4.111 ph9):f2 (p9*3.778 ph7):f2 (p9*3.889 ph9):f2 (p9*2.889 ph7):f2 (p9*3.000 ph9):f2 (p9*0.333 ph7):f2 (p9*2.500 ph9):f2 (p9*4.050 ph7):f2 (p9*2.830 ph9):f2 (p9*4.389 ph7):f2 (p9*2.722 ph7):f2 (p9*4.389 ph9):f2 (p9*2.778 ph7):f2 (p9*3.056 ph9):f2 (p9*0.333 ph7):f2 (p9*2.556 ph9):f2 (p9*4.000 ph7):f2 (p9*2.722 ph9):f2 (p9*4.111 ph7):f2 (p9*3.778 ph9):f2 (p9*3.889 ph7):f2 (p9*2.889 ph9):f2 (p9*3.000 ph7):f2 (p9*0.333 ph9):f2 (p9*2.500 ph7):f2 (p9*4.050 ph9):f2 (p9*2.830 ph7):f2 (p9*4.389 ph9):f2 lo to 9 times l1 ;end DIPSI3 d12 pl10:f1 (p17 ph1) (p17*2 ph2) 4u p30:gp4 d16 pl1:f1 (p1 ph1) 4u p31:gp4 d16 pl2:f2 (p3 ph2):f2 4u p16:gp1 d16 DELTA5 (center (p2 ph1) (p4 ph1):f2 ) 4u p16:gp1 d16 DELTA5 (center (p1 ph1) (p3 ph1):f2 ) 4u p16:gp1 d16 DELTA1 (center (p2 ph1) (p4 ph1):f2 ) 4u p16:gp1 d16 DELTA6 (center (p1 ph1) (p3 ph1 3u p3 ph5):f2 ) 4u pl12:f2 4u setnmr3^0 setnmr0^34^32^33 ctrlgrad 7 go=2 ph31 cpd2:f2 # 1 "mc_line 233 file /opt/topspin2.1/exp/stan/nmr/lists/pp/user/hcchdigp3d_arom expanding mc command in line" MCWRK do:f2 wr #0 if #0 zd ip3 lo to LBLSTS2 times 2 MCWRK id0 MCWRK dp3 lo to LBLF2 times ST2CNT MCWRK rd0 MCWRK rp3 MCWRK ip4 lo to LBLSTS1 times 2 MCWRK id10 lo to LBLF1 times ST1CNT MCWRK # 236 "/opt/topspin2.1/exp/stan/nmr/lists/pp/user/hcchdigp3d_arom" exit ph1=0 ph2=1 ph3=0 2 ph4=0 0 2 2 ph5=0 0 0 0 2 2 2 2 ph7=1 ph9=3 ph31=0 2 2 0 ;pl0 : 120dB ;pl1 : f1 channel - power level for pulse (default) ;pl2 : f2 channel - power level for pulse (default) ;pl3 : f3 channel - power level for pulse (default) ;pl10: f1 channel - power level for TOCSY-spinlock (trim pulse) ;pl12: f2 channel - power level for CPD/BB decoupling ;pl15: f2 channel - power level for TOCSY-spinlock ;sp5: f2 channel - shaped pulse 180 degree (C=O off resonance) ;p1 : f1 channel - 90 degree high power pulse ;p2 : f1 channel - 180 degree high power pulse ;p3 : f2 channel - 90 degree high power pulse ;p4 : f2 channel - 180 degree high power pulse ;p9 : f2 channel - 90 degree low power pulse ;p14: f2 channel - 180 degree shaped pulse ;p16: homospoil/gradient pulse [500 usec] ;p17: f1 channel - trim pulse [2.5 msec] ;p19: gradient pulse 2 [2 msec] ;p22: f3 channel - 180 degree high power pulse ;p29: gradient pulse 3 [300 usec] ;p30: gradient pulse 4 [5 msec] ;p31: gradient pulse 5 [4.4 msec] ;d0 : incremented delay (F1 in 3D) [3 usec] ;d1 : relaxation delay; 1-5 * T1 ;d4 : 1/(4J(CH)) - tau a [1.6 msec] ;d10: incremented delay (F2 in 3D) [3 usec] ;d11: delay for disk I/O [30 msec] ;d12: delay for power switching [20 usec] ;d16: delay for homospoil/gradient recovery ;d21: 1/(6J'(CH)) - tau c [1.1 msec] ;d23: tau b [475 usec] ;d31: length of DIPSI-3 cycle as executed = (p9*54.33*4)*l1 ;cnst21: CO chemical shift (offset, in ppm) ;cnst23: Caliphatic chemical shift (offset, in ppm) ;o2p: Caliphatic chemical shift (cnst23) ;l1: loop for DIPSI cycle: ; mixing time = ((p9*54.33*4) * l1) [12 msec] ;inf1: 1/SW(Hali) = 2 * DW(Hali) ;inf2: 1/SW(C) = 2 * DW(C) ;in0: 1/(2 * SW(Hali)) = DW(Hali) ;nd0: 2 ;in10: 1/(2 * SW(C)) = DW(C) ;nd10: 2 ;NS: 8 * n ;DS: 32 ;td1: number of experiments in F1 ;td2: number of experiments in F2 ;FnMODE: States-TPPI in F1 (not suitable for TPPI) ;FnMODE: States-TPPI (or TPPI) in F2 ;cpd2: decoupling according to sequence defined by cpdprg2 ;pcpd2: f2 channel - 90 degree pulse for decoupling sequence ;use gradient ratio: gp 1 : gp 2 : gp 3 : gp 4 ; 16 : 16 : 30 : 60 ;for z-only gradients: ;gpz1: 16% ;gpz2: 16% ;gpz3: 30% ;gpz4: 60% ;use gradient files: ;gpnam1: SINE.50 ;gpnam2: SINE.50 ;gpnam3: SINE.100 ;gpnam4: SINE.100 ;Processing ;SR(F1): 1/4 SWH(F1) ;$Id: hcchdigp3d,v 1.15.2.1 2008/06/03 13:18:46 ber Exp $