# 1 "/u/exp/stan/nmr/lists/pp/hsqc15ncBR.st" ;hsqc15ncBR.st from hsqcfbf3gpwg cga,11/16/95 ; ; with 13C dec. ; ;HSQC with water flip back and WATERGATE for water supression (Bax type) ;using f3 channel for X-nucleus pulses ;S. Grzesiek & Ad Bax, JACS (1993), 115, 12593-12594 ;M. Piotto, M. Saudek & V. Sklenar J. Biomol NMR (1992), 2, 661 ;modified by D.Kohda 960909 fine phase of wg and wfb pulses ;modified by D.Kohda 960912 1st IzSz gradient 2.1ms -> 1ms ; good gp values are in comment ;modified by D.Kohda 961029 tau2=tau2-p6-d12 ;modified by S.Tate 020702 add d15 for acqu. delay ;modified by S.Tate 020705 mod to phase ;modified by S.Tate 030708 13C dec. composite ; ; last modified by D.Kohda 980212 for samples enriched with 15N and 13C ; use 13C decoupling for [13C,15N]labeled samples ; ; if ON, set o2p=115ppm(center of Ca and CO) define delay DELTA1 define delay TAU1 define delay TAU2 ;180 degree pulse and compensation delay calculations "p2=p1*2" "p22=p21*2" "DELTA1=p21-p1" "p6=1m" ;rectangular softpulse (watergate & water refocus) "p11=2.1m" ;half-gauss ;t1 half dwell acquisition use 90 / -180 phase cor. # 37 "/u/exp/stan/nmr/lists/pp/hsqc15ncBR.st" define delay D0_0 define delay DELTAP "p4=p3*2" "D0_0=p3*2" "d0=(in0*0.5)-D0_0-(p21*0.6366)" "DELTAP=(p4-p2)/2" ;loop counter for TPPI - States "l0=td1/2" ;fixed delays "d11=30m" ;disk I/O "d12=20u" ;power switching "d13=5u" ;short delay ;Gradient durations "p16=2.5m" ;1st IzSz filter gradient "p15=1m" ;2nd IzSz filter gradient "p17=500u" ;watergate gradient "d16=200u" ;grad recovery ;J(N-H) evolution periods "d4=1s/(cnst2*4)-p22/2" "TAU1=d4" "TAU2=d4-p17-d13*2-p6-d12" # 1 "/u/exp/stan/nmr/lists/pp//Avance.incl" ;Avance.incl ; ;version 99/08/02 # 67 "/u/exp/stan/nmr/lists/pp/hsqc15ncBR.st" # 1 "/u/exp/stan/nmr/lists/pp//Grad.incl" ;Grad.incl - include file for Gradient Spectroscopy ;avance-version ;version 99/02/19 define list EA= # 68 "/u/exp/stan/nmr/lists/pp/hsqc15ncBR.st" 1 ze d12 pl2:f2 2 d11 do:f3 3 15m 4 d13 ;setnmr2|0 setnmr0|34 ;p17:gp3*-1 ;water refocus1 ;600u ;p17:gp3*-1 ;water refocus2 ;5u setnmr2^0 setnmr0^34 d1 pl1:f1 (p1 ph0):f1 TAU1 pl3:f3 ;1/4J (DELTA1 p2 ph10):f1 (p22 ph0):f3 TAU1 setnmr2|0 setnmr0|34 ;1/4J (p1 ph10):f1 d13 d12 pl6:f1 (p6 ph7:r):f1 ;low power water flip-back pulse d13 p16:gp1 ;IzSz filter gradient d16 pl1:f1 (p21 ph1):f3 d0 ;t1/2 # 96 "/u/exp/stan/nmr/lists/pp/hsqc15ncBR.st" ;caseP (p3 ph10):f2 (DELTAP p2 ph0):f1 (p4 ph0):f2 ;13C 180deg on both Ca and CO (p3 ph10):f2 d0 ;t1/2 (p21 ph0):f3 d13 p15:gp2 ;SzIz filter gradient ; d13 pl10:f1 d13 (p11:sp1 ph11:r):f1 ;selective pulse on water resonance d13 d12 pl1:f1 (p1 ph0):f1 d13 5u p17:gp3 ;water gate gradient TAU2 pl6:f1 d13 (p6 ph6:r):f1 ;water gate pulse d12 pl1:f1 (DELTA1 p2 ph3):f1 (p22 ph0):f3 d12 pl6:f1 (p6 ph6:r):f1 ;water gate pulse d13 5u ph31 p17:gp3 ;water gate gradient d15 TAU2 pl16:f3 d13 setnmr2^0 setnmr0^34 go=2 ph31 cpd3:f3 ;acquisition with 15N decoupling d11 do:f3 wr #0 if #0 ip1 zd lo to 3 times 2 15m id0 ip31*2 lo to 4 times l0 exit ph0=0 ph1=0 2 ph3=2 2 0 0 ph10=1 ph17=0 ;water flipback (rectangular) ph18=0 0 2 2 ;watergate ph19=(3600) 0 ;wategate tuning ph6=ph18 + ph19 ;phcor6 is effective in xwinnmr ph7=ph17 + ph19 ;phcor7 is effective in xwinnmr ph22=2 ;water flipback (halfgauss) ph23=(3600) 0 ;water flipback tuning ph11=ph22 + ph23 ;phcor11 is effective in xwinnmr ph31=0 2 0 2 ;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 ;p1 : f1 channel - 90 degree high power pulse ;p3 : f2 channel - 90 degree high power pulse ;p6 : f1 channel - 90 degree low power pulse ;p11: f1 channel - 90 degree shaped pulse defined by sp1 and ;spnam1 recommended shape: half gaussian ;pl6: f1 channel - power level for 90degree soft pulse ;p21: f3 channel - 90 degree high power pulse ;pcpd3: - 90 degree pulse for decoupling sequence ;in0: 1/(2 * SW(X)) = DW(X) ;nd0: 2 ;NS: 2 * n ;DS: 16 ;td1: number of experiments ;MC2: States ;cpd3: decoupling according to sequence defined by cpdprg3 ; gp1 1st IzSz filter 33z ; gp2 2nd IzSz filter -31z ; gp3 watergate 30z or 10x+10y+10z ; gp4 water refocus -30z 0r -10x-10y-10z ;default#comment#start 2000/1/25 D.Kohda ;------------------------------------------------ ;pl0: power for shutoff [120] ;pl1: power for 1H(f1) hard [5.8] ;pl2: power for 13C(f2) hard [-3] ;pl3: power for 15N(f3) hard [-3.4] ;pl4: power for 2H(f4) hard [120?] ;pl6: power for water selective [~45] ;pl7: power for 48u 13C 90deg, delta=20kHz [8.9] ;pl8: power for 43u 13C 180deg, delta=20kHz [1.55] ;pl23: power for 54u 13C 90deg, delta=18kHz [9.95] ;pl24: power for 48u 13C 180deg, delta=18kHz [2.65] ;pl25: power for 68u 13C 90deg, delta=14kHz [12] ;pl26: power for 61u 13C 180deg, delta=14kHz [5.1] ;pl9: power for 1H presat in h2o [~60] ;pl19: power for 1H(f1) cpd, pcpd1=40u [~18] ;pl12: power for 13C(f2) cpd, WURST [14] ;pl16: power for 15N(f3) cpd, pcpd3=200u [10.1] ;pl27: power for 1H(f1) tocsy or 3-9-19 pulse, 30u [~15] ;pl28: power for 13C(f2) tocsy, 36u [6.3] ; ;p0: variable pulse [0.1u] ;p1: hard pulse, 1H 90deg [~10u] ;p2: hard pulse, 1H 180deg ;p3: hard pulse, 13C 90deg [14.8u] ;p4: hard pulse, 13C 180deg ;p21: hard pulse, 15N 90deg [47u] ;p22: hard pulse, 15N 180deg ;p6: rec. soft pulse, 1H water selective [1m] ;p7: rec. soft pulse, 13C 90deg, delta=20kHz [48u] ;p8: rec. soft pulse, 13C 180deg, delta=20kHz [43u] ;p23: rec. soft pulse, 13C 90deg, delta=18kHz [54u] ;p24: rec. soft pulse, 13C 180deg, delta=18kHz [48u] ;p25: rec. soft pulse, 13C 90deg, delta=14kHz [68u] ;p26: rec. soft pulse, 13C 180deg, delta=14kHz [61u] ;p27: tocsy rec. pulse, 1H tocsy or 3-9-19 pulse [30u] ;p28: tocsy rec. pulse, 13C tocsy [36u] ;p29: wurst filter [700u] ;p11: shaped soft pulse, 1H water selective [2.1m] ;p9: adiabatic pulse, 13C sech5BR [320u] ;p10: shaped pulse, 13C vega1BR [316u] ;p12: adiabatic pulse, 13C wurst_invBR [360u] ;p14: shaped pulse, 13C sinc1BR [200u] ;p13: shaped pulse, 13C sinc1BR, rec128BR [108u] ;p15: gradient pulse, Iz filter [1m] ;p16: gradient pulse, Iz filter [2.5m] ;p17: gradient pulse, watergate [500u] ;p18: gradient pulse, 180deg sandwich [500u] ;p19: gradient pulse, purge, coherence selection [1m] ;p20: gradient pulse, variable, coherence selection [200u] ; ;spnam1: halfgaus1BR ;spnam3: gauss ;spnam4: sech5BR ;spnam11: wurst_invBR ;spnam5: sinc1BR ;spnam10: rec128BR ;spnam6: offpresatdownBR ;spnam7: vega1BR ;spnam15: wurst40k_140jBR ;spnam14: sedcos1BR ;spnam8: wurst23k_700uBR (wurst filter) ;spnam9: SSpulseBR ; ;sp1: shape power for water selective [~45] ;sp3: shape power (not used) [120] ;sp4: shape power for sech5BR [-1] ;sp5: shape power for sinc1BR [11.1] ;spoff5: offset [20000Hz] ;sp10: shape power for rec128BR [9.95 if p13=108u] ;spoff10: offset [-18000Hz] ;sp11: shape power for wurst_invBR [0] ;sp6: shape power for offresonane presat [~60] ;sp7: shape power for vega1BR [-3] ;sp15: shape power for wurst cpd [14,wurst40k_140jBR] ;sp14: shape power for sedcos1BR [12.9=18.9 - 6] ;sp8: shape power for wurst filter [12.5] ;sp9: shape power for SSpulseBR [120] ; ;cnst2: practical 1JHN [100Hz] ;cnst3: practical 1JHC [145Hz] ;cnst4: filter 1JHC (aliphatic) [135Hz] ;cnst5: filter 1JHC (aromatic) [175Hz] ;cnst6: exact 1JNH [90Hz] ;cnst12: 13C o2p offset-1 [-20221Hz] 177ppm-43ppm ;cnst13: 13C o2p offset-2 [-18108Hz] 177ppm-57ppm ;csnt14: 13C o2p offset-3 [-8903Hz] 177ppm-115ppm ;cnst15: 13C o2p offset-1 [20221Hz] 177ppm-43ppm ;cnst16: 13C o2p offset-2 [18108Hz] 177ppm-57ppm ;cnst17: 13C o2p offset-3 [8903Hz] 177ppm-57ppm ;cnst20: 16 ;gs mode ;cnst21: 16 ;gs mode ;cnst22: 20 ;gs mode ;cnst23: 20 ;gs mode ;cnst24: 16 ;gs mode ;cnst25: 40 ;coherence selection in gs mode (15N) ;cnst26: 40.5 ;coherence selection in gs mode (1H) echo ;cnst27: -40.5 ;coherence selection in gs mode (1H) antiecho ; ;cpdprg1: 1H cpd, waltz16BR ;cpdprg2: 13C cpd, wurstBR ;cpdprg3: 15N cpd, waltz16BR ;cpdprg4: 2H cpd, waltz16BR ;cpdprg6: 13C cpd, seduce1BR ;cpdprg7: 13C cpd, seduce1aBR ; ;pcpd1: 1H cpd [40u] ;pcpd2: 13C cpd, wrust [1.429m], 310u or 420u for seduce1-shaped WALTZ16 decoupling ;pcpd3: 15N cpd [200u] ;pcpd4: 2H cpd ; ;gpnam0: variable [sine.20] ;gpnam1: Iz fitler-1 [sine.20] ;gpnam2: Iz filter-2 [sine.20] ;gpnam10: Iz filter-3 [sine.20] ;gpnam3: watergate [sine.20] ;gpnam4: water refocus [sine.20] ;gpnam5: purge during mixing [sine.20] ;gpnam6: 180 sandwich-1 [sine.20] ;gpnam16: 180 sandwich-2 [rectangular.1] ;gpnam7: initial purge [sine.20] ;gpnam8: isotope filter-1 [sine.20] ;gpnam9: isotope filter-2 [sine.20] ;gpnam11: sine.20 ;gpnam12: coherence selection 1 & 2, 15N [rectangular.1] ;gpnam13: coherence selection 1, 1H [rectangular.1] ;gpnam14: coherence selection 2, 1H [rectangular.1] ;gpnam15: coherence selection 2, 1H [rectangular.1] ;gpnam17: coherence selection 3, 13C [rectangular.1] ;gpnam18: coherence selection 3, 1H [rectangular.1] ;gpnam19: coherence selection 3',13C [rectangular.1] ;gpnam20: bipolar gradient-1a [rectangular.1] ;gpnam21: bipolar gradient-1b [rectangular.1] ;gpnam22: bipolar gradient-2a [rectangular.1] ;gpnam23: bipolar gradient-2b [rectangular.1] ;gpnam24: bipolar gradient-3a [rectangular.1] ;gpnam25: bipolar gradient-3b [rectangular.1] ; ;gpx1: [0] ;gpy1: [0] ;gpz1: [33] ;gpx2: [0] ;gpy2: [0] ;gpz2: [-31] ;gpx3: [10] ;gpy3: [10] ;gpz3: [10] ;gpx4: [-10] ;gpy4: [-10] ;gpz4: [-10] ;gpx5: [0] ;gpy5: [0] ;gpz5: [13] ;gpx6: [11] ;gpy6: [-11] ;gpz6: [0] ;gpx16: [7] ;gpy16: [7] ;gpz16: [0] ;gpx7: [20] ;gpy7: [20] ;gpz7: [0] ;gpx8: [0] ;gpy8: [0] ;gpz8: [28] ;gpx9: [17] ;gpy9: [-17] ;gpz9: [17] ;gpx10: [0] ;gpy10: [0] ;gpz10: [17] ;gpx12: [0] ;gpy12: [0] ;gpz12: [40] ;gpx13: [0] ;gpy13: [0] ;gpz13: [40.5] ;gpx14: [9] ;gpy14: [9] ;gpz14: [40.5] ;gpx15: [9] ;gpy15: [9] ;gpz15: [0] ;gpx17: [0] ;gpy17: [0] ;gpz17: [-50] ;gpx18: [0] ;gpy18: [o] ;gpz18: [31.4] ;gpx19: [7] ;gpy19: [7] ;gpz19: [-50] ;gpx20: [1.0] ;gpy20: [1.0] ;gpz20: [1.0] ;gpx21: [-1.0] ;gpy21: [-1.0] ;gpz21: [-1.0] ;gpx22: [0] ;gpy22: [0] ;gpz22: [3.0] ;gpx23: [0] ;gpy23: [0] ;gpz23: [-3.0] ; ;d0: first increment ;d10: second increment ;d20: third increment ;d6: decrement in constant-time with d0 ;d7: decrement in constant-time with d10 ;d9: decrement in semi constant-time with d7,d8 ;d1: relaxation delay [1.2s] ;d4: 1/4JXH ;d8: mixing time (NOESY,TOCSY) ;d21: CT time ;d11: disk I/O [30m] ;d12: long delay [20u] ;d13: short delay [5u] ;d14: very short delay [0.1u] ;d15: acq. adjustable delay 1/2*dw ;d16: gradient recovery [100u] ;d17: short grad recovery [50u] ;d31: internal use or another short delay [2u] ; ;phcor6: phase correction-1 for p6 ;phcor7: phase correction-2 for p6 ;phcor8: phase correction-3 for p6 ;phcor9: phase correction-4 for p6 ;phcor11: phase correction for p11 ; ;l16: define the length of 15N relaxation ;l17: switch for noe on/off etc. [0/1] ;fq1list: not used ;fq2list: not used ;default#comment#end