# 1 "/u/exp/stan/nmr/lists/pp/hncacbf.wfu"
;hncacbf.fa
;3D HNCACB, gradient enhanced with Watergate reverse INEPT (3-9-19),
;  minimal H2O saturation and optional 2H decoupling
;Yamazaki et al., J. Am. Chem. Soc. 1994, 116, 11655-11666
;Wittekind and Mueller, J. Magn. Reson. B 101 201-205 (1993)
;Mori et al., J. Magn. Reson. B 108, 94-98 (1995)
;Bruker Avance/Xwin-nmr version
;Written up by F. Abildgaard, NMRFAM (abild@nmrfam.wisc.edu)
;
;  $Id: hncacbf.fa,v 1.2 1999/04/22 19:55:54 abild Exp abild $
;
;  Disclaimer: This pulse program is provided "as is" for your
;  information. Support for the use of this pulse program is only
;  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, f4: 2H 
; o1p: 4.7 ppm (H)
; o2p: 118 ppm (N)
; o3p:  43 ppm (CAB)
; o4p:   4 ppm (2H)
;
; N15 evolution, SW=1/(2*in10):  [TD(2) = 2*l4] (3d)
;                                [in30=in10]
; C13 evolution, SW=1/(2*in0):   [TD(1) = 2*l6] (3d)
;                                [sw(1) ~60-70 ppm]
;  cnst0=0 (1/2 dwell in C, phase correct is 90 -180)
;  cnst0=1 (3/2 dwell in C, phase correct is 270 -540)
;
;
;                          (optimize over range; leave other term fixed)
; d1 relaxation delay             [1-3s]
; d3: set d3 to 3.5ms for Ca and Cb, or 6.8ms for Cb only.
; d21: 1/(2*dNu), dNu=Nu(NH)-Nu(H2O) (watergate, typically 250u)
; pl0=120db
;
; 1H:
;  p1 90 H at pl1                 [15-19u @ 2db]
; flipback if SHAPED not defined:
;  p10 90 H at pl10               [~2.0m @ 42db] (rectangle)
; flipback if SHAPED defined:
;  p10 90 H at sp1                [~2m @ ??]
;                                 [spnam1=Seduce.100 or fasqua.256]
;                                 [spoffs1=0]
;                                 (adjust phcor21 to correct phase change)
;
; 15N:
;  p2 90 N at pl2                 [45-50u @ 2db]
;
; 13C:
;  p3 90 CAB at pl3               [14-16u @ 0-2db]
;
;
; 1H decoupling:  waltz16
;  pcpd1 90 H at pl11             [96u @ 16-18db] (10 kHz decoupling field)
;                                 [p11=pcpd1; cpdprg1=waltz16]
; 2H decoupling:  waltz16
;  pcpd5 at pl15                  [550u @ 13.5db]
;                                 [p25=pcpd5; cpdprg5=waltz16]
; 15N decoupling:
;  pcpd2 at pl12                  [480u @ 22db]
;                                 [cpdprg2=waltz16]
; 13C decoupling:
;  pcpd3 at sp3                   [306u @ 13-14db]
; 13C' decoupling:  compensated seduce (bilobal shifted, +/- 19.6 kHz)
;  pcpd3 90 C seduce at sp3       [306u @ 13-14db]
;                                  (equal to a 71.9us rect. 90)
;                                 [cpdprg3=waltz16sp3]
;                                 [spnam3=seduce1c6; spoffs3=0]

;Gradient program: fahncacbf
;ns=8, 16, ..., ds=8, 16,...
;
;Recommendations for gradients:
;p15=500u
;p16=1.0m
;p17=700u
;p18=1.0m
;p19=600u
;p20=100u
;cnst21=6%  (4G/cm z)
;cnst22=15% (10G/cm z)
;cnst23=20% (40G/cm combined x,z)
;cnst24=-8% (-5G/cm z)
;cnst25=15% (10G/cm z)
;cnst26=15% (10G/cm z)
;cnst27=12% (8G/cm z)
;cnst28=29% (20G/cm z)
;cnst29=44% (30G/cm z)
;cnst30=1.800 (adjust) for magic angle gradient (Gx/Gz) or 0 for Gz only.
;
;Define one or more of the following options to tailor this pulse program
; to your specific needs.
;
;#define ONE_D          ; uncomment for 1D experiment


;#define SHAPED         ; uncomment if shaped flip-back pulse
;#define H2_DEC         ; uncomment to enable H2 decoupling
;#define SIDECHN	; uncomment for delays optimized for side-chain amide
;                       ; correlations

;			; the correct expt time (works with XWIN-NMR 2.x)
;
;Define channel assignments:




;
;You shouldn't have to worry about anything beyond this point :-)
;
;sanity checks
;
# 121 "/u/exp/stan/nmr/lists/pp/hncacbf.wfu"

;
aqseq 321
;
define delay TAUA1
define delay TAUA2
define delay TAUB
define delay TAUC
define delay TAUC1
define delay TAUF1
define delay TAUF2
define delay TAUW
define delay TN
define delay C_H_N
define pulse H1_90
define pulse H1_180
define pulse H1_S90
define pulse N15_90
define pulse N15_180
define pulse CAB_90
define pulse CAB_180
"d11=100m"			;disk i/o
"d12=10u"			;power switching etc.
"d13=5u"			;a short delay
"d14=60u"			;ip,id etc.
"d16=300u"			;gradient recovery
"d17=50u"			;short gradient recovery
"H1_90=p1"
"H1_180=p1*2"
"H1_S90=p10"
"N15_90=p2"
"N15_180=p2*2"
"CAB_90=p3"
"CAB_180=p3*2"
"TAUW=d21"
"TAUA1=2.25m-p15-d16-d13"
"TAUA2=2.25m-TAUW*2.5-H1_90*2.385-p17-d16-d13"
# 161 "/u/exp/stan/nmr/lists/pp/hncacbf.wfu"

  "TAUB=5.4m"
  "TN=12.0m"

"TAUC=TN-CAB_180"
"TAUC1=TAUC+CAB_180-TAUB-p11-d13-d12"
# 170 "/u/exp/stan/nmr/lists/pp/hncacbf.wfu"

  "TAUF1=d3-p20-d17-p11-d12*3-d13*7"
  "TAUF2=TAUF1-d13"

"d10=TN-d13*2-d12"
"d30=TN-TAUB-CAB_180-p11-d12*2-d13*5"

  "d0=((cnst0*2+1)*in0-CAB_90*1.273-N15_180-d12*2-d13*4)/2"
; "d0=3u"

"d22=(TAUW/2)-N15_90"
"C_H_N=N15_90-H1_90"


  "d31=2*TAUA1+2*TAUB+TAUC1+TAUC+2*TAUF1+2*TAUF2+2*TAUA2+4*TAUW"







# 195 "/u/exp/stan/nmr/lists/pp/hncacbf.wfu"









# 1 "/u/exp/stan/nmr/lists/pp//Avance.incl"
;Avance.incl
;
;version  99/08/02





























# 204 "/u/exp/stan/nmr/lists/pp/hncacbf.wfu"

# 1 "/u/exp/stan/nmr/lists/pp//Gradfa.incl"
;Gradfa.incl  -  include file for Gradient Spectroscopy
;avance-version
; $Id: Gradfa.incl,v 1.1 1999/03/24 23:03:40 abild Exp abild $
;


















define list<gradient> EA=<EA>

# 205 "/u/exp/stan/nmr/lists/pp/hncacbf.wfu"

1 ze
2 d11 do:f2
  d14
3 d14
  d14
  d14
  d14
4 d14
  d14
  d14
5 d14
  d14
  d14
  d14
6 d14 setnmr8^4
  d14 setnmr2^0


# 1 "/u/exp/stan/nmr/lists/pp//faexptcorr.incl"
; This is here to trick "expt" to calculate the experiment time
; correctly.
  if "1 == 1" goto nod31
  d31
nod31, d13
# 224 "/u/exp/stan/nmr/lists/pp/hncacbf.wfu"

  d1 pl1:f1 pl2:f2
  d14 setnmr2|0
  d14 setnmr8|4
  (N15_90 ph0):f2
  d13
   p17:ngrad:c34   ;400u, 10G/cm
  d16
  (H1_90 ph0):f1
  d13
   p15:ngrad:c34   ;500u, 4G/cm
  d16
  TAUA1
  (C_H_N H1_180 ph0):f1 (N15_180 ph0):f2
  TAUA1
  d13
   p15:ngrad:c34   ;500u, 4G/cm
  d16
  (H1_90 ph1):f1
  d13
# 247 "/u/exp/stan/nmr/lists/pp/hncacbf.wfu"

  d12 pl10:f1
  (H1_S90 ph21:r):f1        ;2ms 90 H1 pulse at phase x

  d13
   p16:ngrad:c34   ;1.0m, 10G/cm
  d16
  d13 \n d12 pl0:f3 \n d13 cpds3:f3
  (N15_90 ph11):f2
  TAUB
  d13 \n d12 pl11:f1 \n p11:f1 ph1 \n d13 cpds1:f1
  TAUC1
  d13 do:f3 \n d12 pl3:f3 \n d13
  (N15_180 ph0):f2
  d13
  (CAB_180 ph0):f3
  d13 \n d12 pl0:f3 \n d13 cpds3:f3
  TAUC
  (N15_90 ph0):f2
  d13 do:f1 \n p11:f1 ph3 \n d13 \n d12 pl1:f1
  d13 do:f3 \n d12 pl3:f3 \n d13
  d13
   p18:ngrad:c34   ;1.0m, -5G/cm
  d16
  d13
  d13 \n d12 pl11:f1 \n p11:f1 ph1 \n d13 cpds1:f1
  (CAB_90 ph22):f3
  d13 \n d12 pl0:f3 \n d13 cpds3:f3
  TAUF1
  d13
  d13 do:f1 \n p11:f1 ph3 \n d13 \n d12 pl1:f1
  d13 do:f3 \n d12 pl3:f3 \n d13
   p20:ngrad:c34   ;100u, 20G/cm
  d17
  (CAB_180 ph0):f3
  d13
   p20:ngrad:c34   ;100u, 20G/cm
  d17
  d13 \n d12 pl0:f3 \n d13 cpds3:f3
  d13 \n d12 pl11:f1 \n p11:f1 ph1 \n d13 cpds1:f1
  d13
  TAUF2
  d13 do:f3 \n d12 pl3:f3 \n d13
  (CAB_90 ph1):f3

  d13 \n d12 pl0:f3 \n d13 cpds3:f3
  d0
  (N15_180 ph0):f2
  d0
  d13 do:f3 \n d12 pl3:f3 \n d13
# 299 "/u/exp/stan/nmr/lists/pp/hncacbf.wfu"

  (CAB_90 ph23):f3
  d13 \n d12 pl0:f3 \n d13 cpds3:f3
  TAUF1
  d13
  d13 do:f1 \n p11:f1 ph3 \n d13 \n d12 pl1:f1
  d13 do:f3 \n d12 pl3:f3 \n d13
   p20:ngrad:c34   ;100u, 30G/cm
  d17
  (CAB_180 ph0):f3
  d13
   p20:ngrad:c34   ;100u, 30G/cm
  d17
  d13 \n d12 pl0:f3 \n d13 cpds3:f3
  d13 \n d12 pl11:f1 \n p11:f1 ph1 \n d13 cpds1:f1
  d13
  TAUF2
  d13 do:f3 \n d12 pl3:f3 \n d13
  (CAB_90 ph24):f3
  d13
  d13 do:f1 \n p11:f1 ph3 \n d13 \n d12 pl1:f1
   p19:ngrad:c34   ;600u, 10G/cm
  d16
  d13 \n d12 pl0:f3 \n d13 cpds3:f3
  d13 \n d12 pl11:f1 \n p11:f1 ph1 \n d13 cpds1:f1
  (N15_90 ph13):f2
  d10
  d13 do:f3 \n d12 pl3:f3 \n d13
  (N15_180 ph14):f2
  d13
  (CAB_180 ph0):f3
  d13 \n d12 pl0:f3 \n d13 cpds3:f3
  d30
  d13 do:f1 \n p11:f1 ph3 \n d13 \n d12 pl1:f1
  TAUB
  (N15_90 ph0):f2
  d13 do:f3 \n d12 pl3:f3 \n d13
  d13
   p15:ngrad:c34   ;500u, 8G/cm
# 341 "/u/exp/stan/nmr/lists/pp/hncacbf.wfu"

  d16 pl10:f1
  (H1_S90 ph21:r):f1        ;2ms 90 H1 pulse at phase x

  d13
  d12 pl1:f1
  (H1_90 ph2):f1
  d13
  TAUA2 pl1:f1
   p17:ngrad:c34   ;700u, 40G/cm
  d16
  (H1_90*0.231 ph1):f1
  TAUW
  (H1_90*0.692 ph1):f1
  TAUW
  (H1_90*1.462 ph1):f1
  d22
  (N15_180 ph0):f2
  d22
  (H1_90*1.462 ph3):f1
  TAUW
  (H1_90*0.692 ph3):f1
  TAUW
  (H1_90*0.231 ph3):f1
  d13
   p17:ngrad:c34   ;700u, 40G/cm
  d16 pl12:f2
  TAUA2
  go=2 ph31 cpds2:f2

# 373 "/u/exp/stan/nmr/lists/pp/hncacbf.wfu"

  d11 do:f2 wr #0 if #0 zd


  d14 ip13
  lo to 3 times 2
  d14 dd10
  d14 id30
  d14 ip31
  d14 ip31
  lo to 4 times l4
  d14 rd10
  d14 rd30
# 388 "/u/exp/stan/nmr/lists/pp/hncacbf.wfu"


  d14 ip23
  d14 ip24
  lo to 5 times 2
  d14 id0 
  d14 ip31
  d14 ip31
  lo to 6 times l6


  d14 setnmr8^4
  d14 setnmr2^0

exit

ph0=0
ph1=1
ph2=2
ph3=3
ph11=0 2
ph13=0
ph14=0 0 0 0 2 2 2 2
ph22=0 0 2 2
ph23=1 1 1 1 3 3 3 3
ph24=0 0 0 0 0 0 0 0  2 2 2 2 2 2 2 2
ph21=(360) 0  ; phase x, adjust for any phase diff. between pl1 and sp1/pl110
ph31=0 2 2 0 0 2 2 0  2 0 0 2 2 0 0 2

