;hncocacb.nl ;hncocacbgpwg3d ;avance-version (02/05/31) ;HNCOCACB ;3D sequence with ; inverse correlation for triple resonance using multiple ; inept transfer steps ; ; F1(H) -> F3(N) -> F2(C=O) -> F2(Ca -> Cb,t1) ; -> 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 (t2) ;using constant time in t2 ;water suppression using watergate sequence ;(use parameterset HNCOCACBGPWG3D) ; ;T. Yamazaki, W. Lee, C.H. Arrowsmith, D.R. Muhandiram & L.E. Kay, ; J. Am. Chem. Soc. 116, 11655-11666 (1994) ;modified 15N-CT and watergate, Jim Sun 4/04 ;add non-linear sampling, Jim Sun 4/04 prosol relations= #include #include #include "d0=3u" ;"d9=12.4m" "d11=30m" "d12=20u" "d13=4u" "d19=110u" "d21=5.5m" "d22=4m" "d23=12.4m" "d26=2.3m" ;"d28=3.6m" "d28=6.8m" ;"in29=in10" "in30=in10" "l0=td1*td2/4" "l13=l11*l12" ;"d10=d23/2-p14/2" "d10=3u" ;"d29=d23/2-p14/2-p26-d21-4u" "d29=d23-3u-p14-p26-d21-4u" ;"d30=d23/2-p14/2" "d30=d23" "DELTA=d0*2+larger(p14,p22)-p14" ;"DELTA1=d23-d21-p26" "DELTA1=d9-d21-p26" "DELTA2=d22-p14-4u" ;"DELTA3=d0*2+larger(p14,p22)-p14" ;"DELTA4=d26-p16-d16-p11-12u" "DELTA3=d26-p16-d16-p27*2.385-d19*5-4u" "DELTA4=d19-p22/2" "spoff2=0" "spoff3=0" "spoff5=bf2*((cnst22-cnst21)/1000000)" "spoff7=bf2*((cnst21-cnst23)/1000000)" "spoff8=0" aqseq 321 1 d11 ze d11 pl16:f3 2 d11 do:f3 ;3 d1 pl1:f1 fq=cnst21(bf ppm):f2 3 d12 4 d12 5 d1 pl1:f1 fq=cnst21(bf ppm):f2 (p1 ph1) d26 pl3:f3 (center (p2 ph1) (p22 ph1):f3 ) d26 UNBLKGRAD (p1 ph2):f1 4u pl0:f1 (p11:sp1 ph1:r):f1 4u p16:gp1 d16 (p21 ph1):f3 d21 pl19:f1 (p26 ph2):f1 DELTA1 cpds1:f1 ph1 (center (p14:sp3 ph1):f2 (p22 ph1):f3 ) ; d23 d9 (p21 ph1):f3 (p13:sp2 ph3):f2 4u (p14:sp5 ph1):f2 DELTA2 (p14:sp3 ph1):f2 4u (p14:sp5 ph1):f2 DELTA2 (p13:sp8 ph2):f2 4u 30u fq=cnst23(bf ppm):f2 (p13:sp2 ph4):f2 d28 (p14:sp3 ph1):f2 d28 (p13:sp8 ph2):f2 d0 (center (p14:sp7 ph1):f2 (p22 ph8):f3 ) d0 4u (p14:sp3 ph1):f2 DELTA (p14:sp7 ph1):f2 4u (p13:sp2 ph9):f2 d28 (p14:sp3 ph1):f2 d28 (p13:sp8 ph10):f2 4u 30u fq=cnst21(bf ppm):f2 (p13:sp2 ph2):f2 DELTA2 (p14:sp5 ph1):f2 4u (p14:sp3 ph1):f2 DELTA2 (p14:sp5 ph1):f2 4u (p13:sp8 ph1):f2 4u do:f1 (p26 ph7):f1 4u p16:gp2 d16 (p26 ph2):f1 20u cpds1:f1 ph1 (p21 ph5):f3 ; d30 ; (p14:sp5 ph1):f2 ; d30 ; (center (p14:sp3 ph1):f2 (p22 ph8):f3 ) ; d10 ; (p14:sp5 ph1):f2 ; d29 d30 (center (p14:sp3 ph1):f2 (p22 ph8):f3 ) d29 (p14:sp5 ph1):f2 d10 4u do:f1 (p26 ph7):f1 d21 (p21 ph1):f3 p16:gp3 d16 pl0:f1 (p11:sp1 ph6):f1 4u 4u pl1:f1 (p1 ph1) 4u p16:gp4 d16 DELTA3 pl18:f1 p27*0.231 ph16 d19*2 p27*0.692 ph16 d19*2 p27*1.462 ph16 DELTA4 (p22 ph2):f3 DELTA4 p27*1.462 ph17 d19*2 p27*0.692 ph17 d19*2 p27*0.231 ph17 DELTA3 ;*************************************** ; DELTA4 pl0:f1 ; (p11:sp1 ph6):f1 ; 4u ; 4u pl1:f1 ; (center (p2 ph1) (p22 ph1):f3 ) ; 4u pl0:f1 ; (p11:sp1 ph6):f1 ; 4u ; DELTA4 ;*************************************** p16:gp4 d16 pl16:f3 4u BLKGRAD go=2 ph31 cpd3:f3 ; d11 do:f3 mc #0 to 2 ; F1PH(rd10 & rd30 & ip9 & ip10, id0 & dp9*2) ; F2PH(ip5, id10 & dd30) d11 do:f3 wr #0 if #0 zd ;------------- non-linear sampling starts ----------------- d12 ip5 lo to 3 times 2 d12 ip5*2 d12 ip9 d12 ip10 lo to 4 times 2 d12 ip9*2 d12 ip10*2 ; -------------- resetting everything --------------------- d12 rd0 d12 rd10 d12 rd30 d12 rp31 d12 rp5 d12 rp9 d12 rp10 ; ------------- State-TPPI for slow dimension ------------ 95 d12 ip31*2 d12 ip5*2 d12 id10 d12 dd30 lo to 95 times c d12 ivc ; ------------- State-TPPI for fast dimension ------------ 99 d12 ip31*2 d12 ip9*2 d12 ip10*2 d12 id0 lo to 99 times c d12 ivc lo to 5 times l0 exit ph1=0 ph2=1 ph3=0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2 ph4=0 ph5=0 0 2 2 ph6=2 ph7=3 ph8=0 0 0 0 2 2 2 2 ph9=3 1 ph10=0 2 ph16=0 ph17=2 ph31=0 2 2 0 0 2 2 0 2 0 0 2 2 0 0 2 ;pl0 : 120dB ;pl1 : f1 channel - power level for pulse (default) ;pl3 : f3 channel - power level for pulse (default) ;pl16: f3 channel - power level for CPD/BB decoupling ;pl18: f1 channel - power level for 3-9-19-pulse ;pl19: f1 channel - power level for CPD/BB decoupling ;sp1: f1 channel - shaped pulse 90 degree (H2O on resonance) ;sp2: f2 channel - shaped pulse 90 degree (on resonance) ;sp3: f2 channel - shaped pulse 180 degree (on resonance) ;sp5: f2 channel - shaped pulse 180 degree (Ca off resonance) ;sp7: f2 channel - shaped pulse 180 degree (C=O off resonance) ;sp8: f2 channel - shaped pulse 90 degree (on resonance) ; for time reversed pulse ;p1 : f1 channel - 90 degree high power pulse ;p2 : f1 channel - 180 degree high power pulse ;p11: f1 channel - 90 degree shaped pulse [1 msec] ;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 ;p26: f1 channel - 90 degree pulse at pl19 ;p27: f1 channel - 90 degree pulse at pl18 ;d0 : incremented delay (F1 in 3D) [3 usec] ;d1 : relaxation delay; 1-5 * T1 ;d9: d23, or optimize for NCo transfer [11 msec] ;d10: incremented delay (F2 in 3D) ;d11: delay for disk I/O [30 msec] ;d13: short delay [4 usec] ;d16: delay for homospoil/gradient recovery ;d19: delay (110u) for binomial water suppression ; d19 = (1/(2*d)), d = distance of next null ;d21: 1/(2J(NH) [5.5 msec] ;d22: 1/(4J(COCa) [4 msec] ;d23: 1/(4J(NCO) [12 msec] ;d26: 1/(4J'(NH) [2.3 msec] ;d28: 1/(4J(CaCb) [3.6 msec] ;d30: decremented delay (F2 in 3D) = d23 ;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) ;l0: loop for both indirect dimensions td1*td2/4 ;l11: max inc td1 in vclist ;l12: max inc td2 in vclist < d30/in30 ;l13: max matrix size in vclist = l11*l12 ;in0: 1/(2 * SW(Cali)) = DW(Cali) ;nd0: 2 ;in10: 1/(2 * SW(N)) = DW(N) ;nd10: 2 ;in30: = in10 ;NS: 8 * n ;DS: >= 16 ;td1: set to 4 ;td2: set to number of points in sampling schedule ;FnMODE: States-TPPI (or TPPI) in F1 ;FnMODE: States-TPPI (or TPPI) 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 ;use gradient ratio: gp 1 : gp 2 : gp 3 : gp 4 ; 50 : 40 : 60 : 30 ;for z-only gradients: ;gpz1: 50% ;gpz2: 40% ;gpz3: 60% ;gpz4: 30% ;use gradient files: ;gpnam1: SINE.100 ;gpnam2: SINE.100 ;gpnam3: SINE.100 ;gpnam4: SINE.100 ;$Id: hncocacbgpwg3d,v 1.1 2002/06/12 09:04:47 ber Exp $