# 1 "/opt/xwinnmr/exp/stan/nmr/lists/pp/cconhse_c.fa" ;cconhse.fa ;3D C(CO)NH - Gradient enhanced with optional 2H decoupling. ; Modified for CryoProbe use. ;Grzesiek, Anglister and Bax, J. Magn. Reson., B101, 114-119 (1993) ;Muhandiran and Kay, J. Magn. Reson. B 103, 203-216 (1994) ;Bruker Avance/Xwin-nmr version ;Written up by F. Abildgaard, NMRFAM (abild@nmrfam.wisc.edu) ; ; $Id: pulseprogram,v 1.1 2021/02/11 13:56:06 bmrbsvc Exp $ ; ; Disclaimer: This pulse program is provided "as is" for your ; information. Support for the use of this pulse program is ; provided to users of the National Magnetic Resonance Facility ; at Madison (NMRFAM). Users of this pulse program employ it at ; their own risk. Neither NMRFAM nor University of Wisconsin-Madison ; are liable for any physical or other damage incurred during the ; use of this pulse program. ; ;f1: 1H, f2: 15N, f3: 13C, f5: 2H (channel assignments may be changed below) ;o1p: use fq1list fahcconhse.H (4.70ppm,8.40ppm) if F1SWITCH defined below, ; otherwise: o1p 4.7ppm. Frequency switching may not work with DQD. ;o2p: 118ppm ;o3p: use fq22list facconhse.C (43ppm,55ppm) ;o5p:: 4.5ppm ; ;d1: relaxation delay=d1+0.1s ;p1 90 H at pl1 ;p2 90 N at pl3 ;p3 90 Cab at pl2 (for 90 Cab) ; semi-selective: p90=sqrt(15)/(4*dNu), dNu=(175ppm-43ppm)*bf3); 58.4us at 500MHz ;p4 90 Ca at pl4 ; semi-selective: p90=sqrt(15)/(4*dNu), dNu=(175ppm-55ppm)*bf3); 64.7us at 500MHz ;p5 180 CO SEDUCE1 shaped (spnam5) at power sp5, offset CO-Cab ;p6 90 Cab at pl6 (for 180 Cab) ; semi-selective: p90=sqrt(3)/(4*dNu), dNu=(175ppm-43ppm)*bf3); 26.1us at 500MHz ;p7 90 CO square shaped (spnam7) at power sp7, offset CO-Ca ; semi-selective: p90=sqrt(15)/(4*dNu), dNu=(175ppm-55ppm)*bf3); 64.7us at 500MHz ;p8 180 CO square shaped (spnam8) at power sp8, offset CO-Ca ; semi-selective: p90=sqrt(15)/(4*dNu), dNu=(175ppm-55ppm)*bf3); 129.4us at 500MHz ;p25 90 dgr. 2H pulse at pl15 (optional) ; ;phcor10: optimize phcor10 for max. signal, to compensate for phase difference ; between pulses at power levels pl2 and pl6, resp. ; Usually less than 10 dgr. (paropt phcor10 as -20,10,5). ;pl0 120dB ; ;H1 Waltz-16 or DIPSI-2 along x (cpdprg1), pcpd1 90 dgr pulse at pl10 ;N15 Waltz-16 (cpdprg3), pcpd 90 dgr pulse at pl12 ;Ca SEDUCE1 decoupling of Ca (not compensated), using pcpd at sp2, ; shape seduce1 offset 0, cpdprg2 waltz16sp3. ;C13 isotropic mixing: p31 90 C13 at pl14 for isotropic mixing. ; use a value of l9 that gives the desired mixing time (15-25 ms). ;H2 Waltz-16 (cpdprg5) decoupling, 90 dgr. pulse (PCPD) at pl15 ;C13 semi-constant time evolution: ; select a sweep width for C13 => in0=1/SW1(C) ; select l6 (complex points in t1) => Acq. time in t1=(l6-1)*in0*2 ; calculate in20 and in19: ; in20 = d20/(l6-1) (d20 is calculated below) ; in19 = in0-in20 ; Process as States (although data is acquired as States-TPPI) ;N15 evolution: ; in10=in30, SW(N)=1/(2*in10) ; l4 complex points in t2; max. is ((d10-3u)/in10)+1 ; Process as Echo/Anti-Echo ; N15 chemical shift axis is reversed: set reverse to true. ;ns=4, 8, ...; ds=4, 8, ... ; ;Recommendations for triple-axis (single-axis) gradients: ;gpz1: 12% (12%) ;gpz2: 29% (29%) ;gpz3: 29% (29%) ;gpz4: 35% (35%) ;gpz5: 22% (22%) ;gpz6: 29% (29%) ;gpx7: 54% adjust for magic angle (0%) ;gpz7: 30% (55%) ;gpx8: 12% (0%) ;gpz8: 0% (15%) ;gpx9: 54% adjust for magic angle (0%) ;gpz9: 30% (55%) ;gpnam1: sine.50 ;gpnam2: sine.32 ;gpnam3: sine.100 ;gpnam4: sine.32 ;gpnam5: sine.100 ;gpnam6: sine.100 ;gpnam7: sine.100 ;gpnam8: sine.50 ;gpnam9: sine.20 ; ;Define one or more of the following options to tailor this pulse program ; to your specific needs. ; ;#define ONE_D ;uncomment for 1D version ;#define F1SWITCH ;uncomment for H1 carrier jump, between 4.7ppm and 8.4ppm ;#define H2_DEC ; uncomment to enable H2 decoupling ;#define EXPTCORR ; uncomment if you want "expt" to report ; ; the correct expt time (works with XWIN-NMR 2.x) ;Select an isotropic mixing scheme ;#define DIPSI2 ;taum = 115.112*p31*l9 ;#define DIPSI2RC ;taum = 172.668*p31*l9 ;#define FLOPSY8 ;not available yet ; ;Define channel assignments: ; ;You shouldn't have to worry about anything beyond this point :-) ; ;sanity checks ; ; define delay DELTA define delay DELTA4 define delay TAUA define delay TAUB define delay TAUB2 define delay TAUC define delay TAUD define delay TAUE define delay TAUF define delay TAUG define delay TAUH define delay TAUM define delay TN define delay RCDELAY define delay CEN_HN1 define delay CEN_HC1 define pulse H1_90 define pulse H1_180 define pulse CAB_90 define pulse CAB_180 define pulse CA_180 define pulse CO_90 define pulse CO_180 define pulse CO_SED define pulse N15_90 define pulse N15_180 define pulse GRAD1 define pulse GRAD2 define pulse GRAD3 define pulse GRAD4 define pulse GRAD5 define pulse GRAD6 define pulse GRAD7 define pulse GRAD8 define pulse GRAD9 "d11=100m" ;disk i/o "d12=10u" ;power switching etc. "d13=5u" ;a short delay "d14=60u" ;ip,id etc. "d16=200u" ;gradient recovery "d17=50u" ;short gradient recovery "H1_90=p1" "H1_180=H1_90*2" "N15_90=p2" "N15_180=N15_90*2" "CAB_90=p3" "CAB_180=p6*2" "CA_180=p4*2" "CO_90=p7" "CO_180=p8" "CO_SED=p5" "l4=td2/2" "l6=td1/2" "in30=in10" "GRAD1=500u" "GRAD2=250u" "GRAD3=800u" "GRAD4=300u" "GRAD5=1.0m" "GRAD6=1.5m" "GRAD7=1300u" "GRAD8=500u" "GRAD9=p19" "DELTA=1.8m" "DELTA4=DELTA-GRAD4-d16-d13" "TAUB=1.1m" ; for CH, CH2, CH3; ;"TAUB=1.8m" ; for CH only ;"TAUB=0.9m" ; for CH2 only ;"TAUB=0.7m" ; for CH3 only "d0=d13" ; t1_a(0) "d19=d13" ; t1_b(0) "d20=TAUB-CO_SED-GRAD2-d17-d12-d13*2" ; t1_c(0) "TAUB2=TAUB-CO_SED-N15_180-GRAD2-d0-d19-H1_180-d12-d13*2" "TN=12.4m" ; configurable: usually 12-12.4ms "d10=TN-d12*2-d13*3" "d30=TN-5.5m-CO_180-d12-d13*3" "d24=CA_180" "TAUA=1.8m-GRAD4-d13" "TAUC=3.4m-CO_SED-d13*2-d12" "TAUD=4.4m" "TAUE=12.4m" "TAUF=5.5m-GRAD7-d16-d12-d13*3" "TAUG=2.3m-GRAD8" "TAUH=GRAD9+d16+d13*2" "CEN_HN1=N15_90-H1_90" "cnst13=o1" ;H2O offset in Hz "spoff5=bf2*((cnst17-cnst15)/1000000)" "spoff7=bf2*((cnst17-cnst16)/1000000)" "spoff8=bf2*((cnst17-cnst16)/1000000)" "d6=H1_90" "d7=N15_90" "TAUM=217.336*p31*l9" # 1 "/opt/xwinnmr/exp/stan/nmr/lists/pp/Avance.incl" 1 ;Avance2.incl ; for 1 ; ;avance-version (03/02/17) ;$Id: pulseprogram,v 1.1 2021/02/11 13:56:06 bmrbsvc Exp $ # 255 "/opt/xwinnmr/exp/stan/nmr/lists/pp/cconhse_c.fa" 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: pulseprogram,v 1.1 2021/02/11 13:56:06 bmrbsvc Exp $ # 256 "/opt/xwinnmr/exp/stan/nmr/lists/pp/cconhse_c.fa" 2 aqseq 321 1 ze TAUM setnmr4|28 2 d13 d14 do:f3 d14 setnmr4^24 d11 setnmr3^0 3m 3 d14 d14 d14 d14 d14 d14 4 d14 d14 d14 5 d14 d14 d14 d14 d14 6 d13 d1 pl3:f3 d13 setnmr3|0 d13 setnmr0|34|32|33 d13 setnmr4|24 ;-------------------- set carbon freq. on Cab --------------- ;d14 fq2:f2 d14 fq=cnst15(bf ppm):f2 ;-------------------- set proton freq. on H2O --------------- d12 pl2:f2 (CAB_90 ph0):f2 d13 GRAD1:gp1 ; 500u, 8G/cm d16 pl1:f1 ;--------------------- INEPT to f2 -------------------------- (H1_90 ph0):f1 d13 GRAD4:gp4 ; 300u, 25G/cm, z, sine.32 d16 DELTA4 pl6:f2 (H1_180 ph0 DELTA4):f1 (CAB_180 ph0):f2 d13 GRAD4:gp4 ; 300u, 25G/cm, z, sine.32 d16 pl2:f2 H1_90*55:f1 (H1_90 ph1):f1 d13 GRAD3:gp3 ; 800u, 20G/cm, z, sine.100 d16 d13 (CAB_90 ph11):f2 ;------------------------ f2 evolution ------------------------ d0 ; t1_a d12 pl0:f2 (CO_SED:sp5 ph0):f2 (d13 N15_180 ph0):f3 d13 GRAD2:gp2 ; 250u, 20G/cm TAUB2 pl6:f2 (H1_180 ph0):f1 d19 ; t1_b (CAB_180 ph10:r):f2 d13 d20 ; t1_c GRAD2:gp2 ; 250u, 20G/cm d17 pl0:f2 (CO_SED:sp5 ph0):f2 d13 d12 pl2:f2 (CAB_90 ph1):f2 d13 ;-------------------- f2 isotropic mixing --------------------- d13 d12 pl14:f2 9 d13 # 1 "/opt/xwinnmr/exp/stan/nmr/lists/pp/dipsi3C.incl" 1 (p31*2.722 ph2 3u):f2 (p31*4.389 ph0 3u):f2 (p31*2.778 ph2 3u):f2 (p31*3.056 ph0 3u):f2 (p31*0.333 ph2 3u):f2 (p31*2.556 ph0 3u):f2 (p31*4.000 ph2 3u):f2 (p31*2.722 ph0 3u):f2 (p31*4.111 ph2 3u):f2 (p31*3.778 ph0 3u):f2 (p31*3.889 ph2 3u):f2 (p31*2.889 ph0 3u):f2 (p31*3.000 ph2 3u):f2 (p31*0.333 ph0 3u):f2 (p31*2.500 ph2 3u):f2 (p31*4.056 ph0 3u):f2 (p31*2.833 ph2 3u):f2 (p31*4.389 ph0 3u):f2 (p31*2.722 ph0 3u):f2 (p31*4.389 ph2 3u):f2 (p31*2.778 ph0 3u):f2 (p31*3.056 ph2 3u):f2 (p31*0.333 ph0 3u):f2 (p31*2.556 ph2 3u):f2 (p31*4.000 ph0 3u):f2 (p31*2.722 ph2 3u):f2 (p31*4.111 ph0 3u):f2 (p31*3.778 ph2 3u):f2 (p31*3.889 ph0 3u):f2 (p31*2.889 ph2 3u):f2 (p31*3.000 ph0 3u):f2 (p31*0.333 ph2 3u):f2 (p31*2.500 ph0 3u):f2 (p31*4.056 ph2 3u):f2 (p31*2.833 ph0 3u):f2 (p31*4.389 ph2 3u):f2 (p31*2.722 ph0 3u):f2 (p31*4.389 ph2 3u):f2 (p31*2.778 ph0 3u):f2 (p31*3.056 ph2 3u):f2 (p31*0.333 ph0 3u):f2 (p31*2.556 ph2 3u):f2 (p31*4.000 ph0 3u):f2 (p31*2.722 ph2 3u):f2 (p31*4.111 ph0 3u):f2 (p31*3.778 ph2 3u):f2 (p31*3.889 ph0 3u):f2 (p31*2.889 ph2 3u):f2 (p31*3.000 ph0 3u):f2 (p31*0.333 ph2 3u):f2 (p31*2.500 ph0 3u):f2 (p31*4.056 ph2 3u):f2 (p31*2.833 ph0 3u):f2 (p31*4.389 ph2 3u):f2 (p31*2.722 ph2 3u):f2 (p31*4.389 ph0 3u):f2 (p31*2.778 ph2 3u):f2 (p31*3.056 ph0 3u):f2 (p31*0.333 ph2 3u):f2 (p31*2.556 ph0 3u):f2 (p31*4.000 ph2 3u):f2 (p31*2.722 ph0 3u):f2 (p31*4.111 ph2 3u):f2 (p31*3.778 ph0 3u):f2 (p31*3.889 ph2 3u):f2 (p31*2.889 ph0 3u):f2 (p31*3.000 ph2 3u):f2 (p31*0.333 ph0 3u):f2 (p31*2.500 ph2 3u):f2 (p31*4.056 ph0 3u):f2 (p31*2.833 ph2 3u):f2 (p31*4.389 ph0 3u):f2 # 349 "/opt/xwinnmr/exp/stan/nmr/lists/pp/cconhse_c.fa" 2 lo to 9 times l9 d13 ;----------------------- INEPT to f2' --------------------- d13 \n d12 pl10:f1 \n d13 cpds1:f1 d13 d12 pl2:f2 (CAB_90 ph1):f2 d13 d12 pl0:f2 (CO_SED:sp5 ph0):f2 d13 TAUC pl6:f2 (CAB_180 ph12):f2 d13 d12 pl0:f2 (CO_SED:sp5 ph0):f2 d13 TAUC pl2:f2 (CAB_90 ph0):f2 d13 d13 do:f1 \n d12 pl1:f1 GRAD5:gp5 ; 1m, 15G/cm d17 d13 \n d12 pl10:f1 \n d13 cpds1:f1 ;------------------------ Switch f2 frequency to Ca -------------- ;d16 fq2:f2 d16 fq=cnst16(bf ppm):f2 ;-------------------------- INEPT to f3 -------------------------- d12 pl0:f2 (CO_90:sp7 ph13):f2 d13 d12 pl4:f2 (TAUE) (TAUD CA_180 ph0):f2 d12 pl0:f2 d24 (CO_180:sp8 ph0):f2 (TAUE) (N15_180 ph0):f3 d12 pl4:f2 (CA_180 ph0):f2 d13 d12 pl0:f2 (CO_90:sp7 ph0):f2 d13 do:f1 \n d12 pl1:f1 GRAD6:gp6 ; 1.5m, 20G/cm ;-------------------- set proton freq. on NH --------------- d17 d13 \n d12 pl10:f1 \n d13 cpds1:f1 d16 pl0:f2 ;----------- Refocus f2' and constant time evolution on N (t2) ----- (N15_90 ph14):f3 d13 \n d12 pl0:f2 \n d13 cpd2:f2 d10 d13 do:f2 d12 pl0:f2 (N15_180 ph15):f3 d13 (CO_180:sp8 ph0):f2 d13 \n d12 pl0:f2 \n d13 cpd2:f2 d30 d13 do:f1 \n d12 pl1:f1 ;------------------ Defocus amide protons -------------------------- TAUF d13 do:f2 d13 GRAD7:gp7*EA*-1 ; 1.3m, -/+30G/cm d16 ;------------ Double INEPT back to amide protons ------------------- (N15_90 ph16):f3 d6 (H1_90 ph0):f1 d13 GRAD8:gp8 ; 500u, 8G/cm TAUG (N15_180 ph0):f3 (H1_180 ph0):f1 d13 GRAD8:gp8 ; 500u, 8G/cm TAUG d7 (N15_90 ph1):f3 (H1_90 ph1):f1 d13 GRAD8:gp8 ; 500u, 8G/cm TAUG (CEN_HN1 H1_180 ph0):f1 (N15_180 ph0):f3 d13 GRAD8:gp8 ; 500u, 8G/cm TAUG (H1_90 ph0):f1 TAUH pl16:f3 (H1_180 ph0):f1 d13 GRAD9:gp9 ; 130u, 30G/cm, sine.20 d13 d16 setnmr0^34^32^33 go=2 ph31 cpd3:f3 d11 do:f3 wr #0 if #0 zd setnmr4^24 d13 setnmr3^0 3m igrad EA d14 ip16 d14 ip16 lo to 3 times 2 d14 dd10 d14 id30 d14 ip14 d14 ip14 d14 ip31 d14 ip31 lo to 4 times l4 d14 rd10 d14 rd30 d14 ip11 lo to 5 times 2 d14 id0 d14 id19 d14 dd20 d14 ip31 d14 ip31 lo to 6 times l6 d14 setnmr4^28 exit ph0=0 ph1=1 ph2=2 ph3=3 ph10=0 ph11=0 ph12=0 2 ph13=0 2 ph14=0 ph15=0 0 2 2 ph16=0 ph31=0 2 ;cnst13: f1 chemical shift for H2O (offset, in Hz) ;cnst14: HN chemical shift for H2O (offset, in ppm) ;cnst15: Cab chemical shift (offset, in ppm) ;cnst16: Calpha chemical shift (offset, in ppm) ;cnst17: CO chemical shift (offset, in ppm)