# 1 "/opt/xwinnmr/exp/stan/nmr/lists/pp/hnhagp3d" ;hnhagp3d ;avance-version (02/08/14) ;3D sequence with ; inverse correlation using heteronuclear zero and double quantum ; coherence ; ; F1(HN) -> F3(N, HMQC, t1) -> F1(Ha + HN, t2) -> F1(HN, t3) ; ;for determination of 3J H(N)Ha (Phi) using quantitative J ;phase sensitive (t1) ;phase sensitive (t2) ;using f3 - channel ;(use parameterset HNHAGP3D) ; ;G.W. Vuister & A. Bax, J. Am. Chem. Soc. 115, 7772-7777 (1993) ;G.W. Vuister & A. Bax, J. Biomol NMR 4, 193-200 (1994) prosol relations= # 1 "/opt/xwinnmr/exp/stan/nmr/lists/pp/Avance.incl" 1 ;Avance2.incl ; for 1 ; ;avance-version (03/02/17) ;$Id: Avance2.incl,v 1.7.2.3 2003/02/25 14:48:48 ber Exp $ # 22 "/opt/xwinnmr/exp/stan/nmr/lists/pp/hnhagp3d" 2 # 1 "/opt/xwinnmr/exp/stan/nmr/lists/pp/Grad.incl" 1 ;Grad2.incl - include file for Gradient Spectroscopy ; for 1 ; ;avance-version (02/05/31) define list EA= ;$Id: Grad2.incl,v 1.7 2002/06/12 09:04:22 ber Exp $ # 23 "/opt/xwinnmr/exp/stan/nmr/lists/pp/hnhagp3d" 2 # 1 "/opt/xwinnmr/exp/stan/nmr/lists/pp/Delay.incl" 1 ;Delay.incl - include file for commonly used delays ; ;version 00/02/07 ;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 1.11 2002/06/12 09:04:22 ber Exp $ # 24 "/opt/xwinnmr/exp/stan/nmr/lists/pp/hnhagp3d" 2 "d11=30m" "d12=20u" "d23=13.05m" ;zeta "d24=4.5m" ;delta "in20=in0" "d10=3u" "d0=d24/2-p2/2-(p22-p21)/2" "d20=d23-d24/2-p16-d16-p21/2-p22/2-larger(p8,p22)/2-d10-4u" "DELTA1=d24-p16-d16" "DELTA2=d23-d24-p21-p16-d16-4u" "DELTA3=d23-p16-d16-4u" "TAU=larger(p8,p22)+d10*2" aqseq 312 # 1 "mc_line 64 file /opt/xwinnmr/exp/stan/nmr/lists/pp/hnhagp3d 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 = 0.111111*d11" "MCREST = d11 - d11" # 64 "/opt/xwinnmr/exp/stan/nmr/lists/pp/hnhagp3d" 1 ze # 1 "mc_line 64 file /opt/xwinnmr/exp/stan/nmr/lists/pp/hnhagp3d expanding definition of mc command after ze" # 65 "/opt/xwinnmr/exp/stan/nmr/lists/pp/hnhagp3d" d11 pl16:f3 # 1 "mc_line 66 file /opt/xwinnmr/exp/stan/nmr/lists/pp/hnhagp3d expanding start label for mc command" 2 MCWRK do:f3 LBLSTS2, MCWRK * 2 LBLF2, MCWRK * 5 LBLSTS1, MCWRK LBLF1, MCREST # 67 "/opt/xwinnmr/exp/stan/nmr/lists/pp/hnhagp3d" 3 d12 d1 50u setnmr3|0 setnmr0|34|32|33 (p1 ph2) p16:gp1 d16 DELTA1 pl3:f3 (p21 ph7):f3 4u p16:gp2 d16 DELTA2 (p2 ph3) (DELTA3) (d0 p22 ph1):f3 4u p16:gp3 d16 (p1 ph4) d10 (center (p8:sp13 ph1):f2 (p22 ph8):f3 ) d10 p2 ph1 TAU (p1 ph5) 4u p16:gp3 d16 (DELTA3 p2 ph6 DELTA2) (d20 p22 ph1):f3 4u p16:gp2 d16 (p21 ph1):f3 DELTA1 p16:gp1 d16 (p1 ph9) 4u p16:gp4 d16 pl0:f1 (p11:sp1 ph10:r):f1 4u 4u pl1:f1 (p2 ph1) 4u pl0:f1 (p11:sp1 ph10:r):f1 4u p16:gp4 d16 pl1:f1 pl16:f3 4u setnmr3^0 setnmr0^34^32^33 go=2 ph31 cpd3:f3 # 1 "mc_line 127 file /opt/xwinnmr/exp/stan/nmr/lists/pp/hnhagp3d expanding mc command in line" MCWRK do:f3 wr #0 if #0 zd ip7 lo to LBLSTS2 times 2 MCWRK id0 MCWRK id20 lo to LBLF2 times ST2CNT MCWRK rd0 MCWRK rd20 MCWRK ip2 MCWRK ip3 MCWRK ip4 lo to LBLSTS1 times 2 MCWRK id10 lo to LBLF1 times ST1CNT # 130 "/opt/xwinnmr/exp/stan/nmr/lists/pp/hnhagp3d" exit ph1=0 ph2=0 ph3=0 0 0 0 2 2 2 2 ph4=0 2 ph5=0 0 2 2 ph6=0 0 0 0 2 2 2 2 ph7=0 ph8=0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ph9=1 3 ph10=2 ph31=0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2 ;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) ;pl9 : f1 channel - power level for presaturation ;pl16: f3 channel - power level for CPD/BB decoupling ;sp1 : f1 channel - shaped pulse 90 degree ;sp13: f2 channel - shaped pulse 180 degree (adiabatic) ;p1 : f1 channel - 90 degree high power pulse ;p2 : f1 channel - 180 degree high power pulse ;p8 : f2 channel - 180 degree shaped pulse for inversion (adiabatic) ;p11: f1 channel - 90 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 ;d0 : incremented delay (F1 in 3D) = d24/2-p2/2-(p22-p21)/2 ;d1 : relaxation delay; 1-5 * T1 ;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 ;d20: decremented delay (F1 in 3D) ; = d20=d23-d24/2-p16-d16-p21/2-p22/2-p8/2-d10-4u ; or = d20=d23-d24/2-p16-d16-p21/2-p22-d10-4u ;d23: 1/(4J(HNHa)) [13.05 msec] ;d24: 1/(2J(NH)) [4.5 msec] ;in0: 1/(4 * SW(N)) = (1/2) * DW(N) ;nd0: 4 ;in10: 1/(2 * SW(H)) = DW(H) ;nd10: 2 ;in20: = in0 ;NS: 16 * n ;DS: >= 16 ;td1: number of experiments in F1 td1 max = 2 * (DELTA3-d0-p22) / in0 ;td2: number of experiments in F2 ;FnMODE: States-TPPI (or TPPI) in F1 ;FnMODE: States-TPPI (or TPPI) in F2 ;cpd3: decoupling according to sequence defined by cpdprg3 ;pcpd3: f3 channel - 90 degree pulse for decoupling sequence ;use gradient ratio: gp 1 : gp 2 : gp 3 : gp 4 ; 30 : 45 : 75 : 20 ;for z-only gradients: ;gpz1: 30% ;gpz2: 45% ;gpz3: 75% ;gpz4: 20% ;use gradient files: ;gpnam1: SINE.100 ;gpnam2: SINE.100 ;gpnam3: SINE.100 ;gpnam4: SINE.100 ;preprocessor-flags-start ;1: for C-13 and N-15 labeled samples start experiment with ; option -DLABEL_CN (eda: ZGOPTNS) ;preprocessor-flags-end ;$Id: hnhagp3d,v 1.8.2.2 2002/08/16 10:41:17 ber Exp $