# 1 "/u/exp/stan/nmr/lists/pp/ghncacbfbBR.nl" ;ghncacbfbBR.nl by S.Tate 02/07/27 ; ;HNCACB 3D ;with water flip back acq. ; ; ver 1.0 02/07/27 made from ghncafbBR.st ; ver 2.0 09/04/07 nus introduced ; ;fixed delays "d11=30m" ;disk I/O "d12=20u" ;power switching "d13=5u" ;short delay, power switching define delay T ;coherence transfer delay 15N-13C=O define delay TN define delay TAUA1 define delay TAUA2 define delay TAUB1 define delay TAUB2 define delay TAUC define delay TAUD1 define delay TAUD2 define delay TAUD3 define delay CEN_HN1 define delay CEN_HN2 define delay CEN_CN1 define delay CEN_CN2 "p2=p1*2" ;1H high power 90 and 180deg pulse "p4=p3*2" ;13C high power 90 and 180deg pulse "p23=54u" ;90deg CA pulse, but null excitation at CO "p24=48u" ;180deg CA pulse, but null excitation at CO "p22=p21*2" ;15N high power 90 and 180deg pulse "T=13.4m" ;2T=constant time of 15N = multiple of 1/JNH, or 10ms in Bax "TN=13.4m" ;2TN=constant time of 15N (2nd), 13.5m in Bax define pulse PULWAL ;pw90 of waltz16 dec on f1 (40u, pcpd1) "PULWAL=40u" ;SL time of waltz16 dec on f1, set to pcpd1, 40u define delay DELT15N "DELT15N=2.3m" ;typical value 1/4*100 = 2.5m, 1/4*110=2.3m define delay CORSED define delay CORWAL "CORSED=8u" "CORWAL=8u+PULWAL" "TAUA1=DELT15N-p18-d16" "TAUA2=DELT15N-p17-p6-d13*2-d12-5u" "TAUB1=5.4m" "TAUB2=5.4m-CORWAL-CORSED" "TAUC=3.4m-CORSED*2-p18-d16-d13" ;Ca-Cb transfer "TAUD1=T-TAUB1-p18-d16-d13-CORWAL" "TAUD2=T-p18-d16-d13" "TAUD3=TN-5.4m-CORSED-8u" ;added compensatin delay 8u ;t1(13CA) evolution 1.5 point shift acq. ;"d0=in0*0.5-CORSED-p22/2-0.6366*p3" "d0=in0*1.5-CORSED-p22/2-0.6366*p3" ;t2(15N) CT evolution "d10=4u" "d6 =TN-4u-CORSED*2" "CEN_HN1=(p22-p2)/2" "CEN_HN2=(p21-p1)/2" "CEN_CN1=(p22-p8)/2" "CEN_CN2=(p7-p21)/2" ;loop counter assignments "l0=(td1*td2/4)" "l1=(td2)" ;DECOUPLING DEFINITIONS ;---------------------- ;DIMENSIONALITY FLAGS # 1 "/u/exp/stan/nmr/lists/pp//Avance.incl" ;Avance.incl ; ;version 99/08/02 # 86 "/u/exp/stan/nmr/lists/pp/ghncacbfbBR.nl" ;#include # 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= # 88 "/u/exp/stan/nmr/lists/pp/ghncacbfbBR.nl" aqseq 312 1 ze 2 d11 do:f2 do:f3 10m 3 10m 4 10m 5 10m 6 d1 ; purging of 13Cab/15n magnetization d12 pl2:f2 ;power for 13C 90deg pulse d12 pl3:f3 50u setnmr2|0 setnmr0|34 (p3 ph0):f2 (p21 ph0):f3 d13 p19:gp7 ;g1 1m d16*2 pl1:f1 ;gradient recovery & reset 1H power ; program starts (p1 ph0):f1 d16 p18:gp6 ;g2 500u TAUA1 (CEN_HN1 p2 ph0):f1 (p22 ph4):f3 TAUA1 p18:gp6 ;g3 500u d16 (p1 ph4):f1 d13 d12 pl6:f1 (p6 ph7:r):f1 ;low power water flip-back pulse d13 p16:gp3 ;g4 1m d16 pl1:f1 (p21 ph0):f3 TAUB1 4u pl19:f1 \n (PULWAL ph21):f1 \n 4u cpds1:f1 d13 TAUD1 pl8:f2 p18:gp6 ;g5 500u d16 (CEN_CN1 p8 ph0):f2 (p22 ph0):f3 d13 p18:gp6 ;g6 500u d16 TAUD2 (p21 ph0):f3 4u do:f1 \n (PULWAL ph22):f1 \n 4u pl1:f1 d13 p15:gp1 ;g7 1ms d16 pl2:f2 4u pl19:f1 \n (PULWAL ph21):f1 \n 4u cpds1:f1 (p3 ph1):f2 4u pl0:f2 \n 4u cpds6:f2 TAUC 4u do:f2 \n 4u pl2:f2 d13 p18:gp10 ;g12 d16 (p4 ph0):f2 d13 p18:gp10 ;g13 d16 4u pl0:f2 \n 4u cpds6:f2 TAUC 4u do:f2 \n 4u pl2:f2 (p3 ph21):f2 4u pl0:f2 \n 4u cpds6:f2 d0 ; t1/2 (p22 ph0):f3 d0 ; t1/2 4u do:f2 \n 4u pl2:f2 (p3 ph8):f2 4u pl0:f2 \n 4u cpds6:f2 TAUC 4u do:f2 \n 4u pl2:f2 d13 p18:gp10 ;g14 d16 (p4 ph0):f2 d13 p18:gp10 ;g15 d16 4u pl0:f2 \n 4u cpds6:f2 TAUC 4u do:f2 \n 4u pl2:f2 (p3 ph9):f2 4u do:f1 \n (PULWAL ph22):f1 \n 4u pl1:f1 d13 p15:gp2 ;g8 1ms d16 4u pl19:f1 \n (PULWAL ph21):f1 \n 4u cpds1:f1 (p21 ph2):f3 4u pl0:f2 \n 4u cpds6:f2 d6 ;4u do:f2 \n 4u pl2:f2 4u do:f2 4u pl8:f2 (CEN_CN1 p8 ph0):f2 (p22 ph3):f3 4u pl0:f2 \n 4u cpds6:f2 TAUD3 d10 ;TN+t1/2-TAUB 4u do:f1 \n (PULWAL ph22):f1 \n 4u pl1:f1 TAUB2 4u do:f2 \n 4u pl2:f2 (p21 ph0):f3 p15:gp10 ;g9 1ms d13 ;half gaussian excitation (p11:sp1 ph11:r):f1 d13 d12 pl1:f1 (p1 ph0):f1 d13 5u p17:gp3 ;g10 TAUA2 pl6:f1 d13 (p6 ph6:r):f1 ;Water Gate d12 pl1:f1 (CEN_HN1 p2 ph5):f1 (p22 ph0):f3 d12 pl6:f1 (p6 ph6:r):f1 ;Water Gate d13 pl1:f1 5u ph31 p17:gp3 ;g11 d15 ;adjustable delay TAUA2 pl16:f3 ;15N decouple power set d13 setnmr2^0 setnmr0^34 go=2 ph31 cpd3:f3 d11 do:f3 wr #0 if #0 zd d12 ip2 ; 15N pulse phase increment d12 lo to 3 times 2 d12 ip8 ; 13C pulse phase increment d12 ip9 d12 lo to 5 times 2 ; reset phase & increment d12 rd10 d12 rd6 d12 rd0 d12 rp2 d12 rp8 d12 rp9 d12 rp31 ; increment 15N States-TPPI 95 100u d12 id10 d12 dd6 d12 ip2*2 d12 ip31*2 50m lo to 95 times c d12 ivc ; increment 13C States-TPPI 96 100u d12 id0 d12 ip8*2 d12 ip9*2 d12 ip31*2 50m lo to 96 times c d12 ivc lo to 4 times l0 ;#ifdef ; 5m ip8 ; 5m ip9 ; lo to 3 times 2 ; 5m id0 ip31*2 ; lo to 4 times l0 ;#endif ;#ifdef ; 5m rd0 ip2 ; lo to 5 times 2 ; 5m id10 ip31*2 ; 5m dd6 ; lo to 6 times l1 ;#endif d12 do:f1 d12 do:f2 d12 do:f3 exit ph0=0 ph1=0 2 ph2=0 0 2 2 ph3={0}*4 {2}*4 ph4={1}*8 {3}*8 ph5=2 ph8=1 ph9=0 ph17=0 ;water flip back ph18=0 ;water flip back ph19=(3600) 0 ;tuning ph6=ph18 + ph19 ;phcor6 is effective ph7=ph18 + ph19 ;phcor7 is effective ph20=2 ;water flip back (hgauss) ph11=ph20 + ph19 ;phcor11 is effective ph21=1 ;waltz16BR SL at start ph22=3 ;waltz16BR SL at end ph31=0 2 2 0 0 2 2 0 2 0 0 2 2 0 0 2 ;pl23: [9.95dB] ;pl24: [2.65dB] ;pcpd2: 310u (at 800Hz power) ;sp14: 18.9-6=12.9dB, -6 for double power ;spnam14: sedcos1BR in cpdprg6 ; 18kHz cos modulation, i.e. CO(174ppm) - Ca(54ppm) ;spoffs14: zero ;sp9: 18.9-6=12.9dB, -6 for double power ;spnam9: sedcos4BR in cpdprg7 ; 9kHz cos modulation, i.e. CO(174ppm) - Ca(54ppm)/2 ;spoffs9: zero ;d0: F1, 13CA evolution ;d10:F2, 15N CT evolution ;d6: F2, 15N CT evolution (in6 = in10) ;nd0: 2 ;nd10: 2 ;in6 = in10 ;NS: 4 * n ;DS: NS * 2n ;MC2: echo-antiecho in F1 ;MC2: States in F2 ;cpds1: 1H cpd (waltz16BR) ;cpds6: 13CO offresonance cpd (seduce1BR) ;cpd3: 15N cpd during acq (waltz16BR) ;cpd7: 13C seduce cpd during acq (seduce1aBR) ;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: aqc. adjustable dely [dw*0.5] ;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