-
Notifications
You must be signed in to change notification settings - Fork 1
/
Copy pathcest_caconh.cw
347 lines (298 loc) · 7.22 KB
/
cest_caconh.cw
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
;CA CEST, via (HA)CA(CO)NNH experiment
;
;based on (HA)CA(CO)NH, Jun 2012
;Proton-coupled in Ca-dimension
;Rephasing of Ca-Ha coupling prior to Ca evolution to give in-phase doublets
;Purging equm 13C magnetisation
;With Ca-selective refocusing pulse in rephasing element
;
;cbcaconhgp3d
;avance-version (07/06/20)
;CBCACONH
;3D sequence with
; inverse correlation for triple resonance using inept transfer steps
;
; F1(H) -> F2(Caliph.,t1 -> Ca) -> 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 using Echo/Antiecho-TPPI gradient selection (t2)
;using constant time in t1
;using constant time in t2
;(use parameterset CBCACONHGP3D)
;
;S. Grzesiek & A. Bax, J. Biomol. NMR 3, 185-204 (1993)
;(D.R. Muhandiram & L.E. Kay, J. Magn. Reson. B 103, 203-216 (1994))
;
;$CLASS=HighRes
;$DIM=3D
;$TYPE=
;$SUBTYPE=
;$COMMENT=
prosol relations=<triple>
#include<Avance.incl>
#include<Grad.incl>
#include<Delay.incl>
;list of CEST saturation frequencies
;first line in file should be zero, indicating the reference plane
;give values in Hz relative to sfo2
define list<frequency> C13sat = <$FQ1LIST>
"p2=p1*2"
"p22=p21*2"
"d11=30m"
"d12=20u"
"d4=1.7m" ;tau a [1/(4*J_CaHa)]
"d21=12.4m" ;T N
"d23=3.6m" ;T C
"d24=4.4m" ;tau d
"d25=5.5m" ;tau f
"d26=2.3m" ;tau g
"d27=12.4m" ;tau e
"d10=d21/2-p14/2"
"d29=d21/2-p14/2-p26-d25-4u"
"d30=d21/2-p14/2"
"in10=inf2/4"
"in29=in10"
"in30=in10"
"DELTA=d26-p16-d16-4u-larger(p1,p21)"
"DELTA1=d4-p16-d16-4u-p14/2"
"DELTA2=d23-p24/2+p14*2"
"DELTA3=d27-d24+4u"
"DELTA4=d25-p16-d16-4u"
"DELTA5=p16+d16+8u+de"
"DELTA6=d4-p24/2-p16-d16-4u"
"spoff2=0"
"spoff3=0"
"spoff5=bf2*((cnst21-cnst22)/1000000)"
"spoff7=bf2*((cnst22-cnst21)/1000000)"
"spoff8=0"
"spoff9=0"
; loop counter for 'reference'
"l2=1"
aqseq 312
1 ze
d11 pl16:f3
2 d11 do:f3
3 d11 fq=cnst22(bf ppm):f2 ; set transmitter to CA
; temperature compensation
if "l2==1"
{
4u LOCKH_ON
;4u fq=cnst19(bf ppm):f1 ; 1H on HA
4u pl8:f1
d18 cpds8:f1
4u do:f1
;4u fq=0:f1
4u LOCKH_OFF
}
; purge water before recycle delay
4u pl1:f1
4u UNBLKGRAD
p16:gp5*0.8
d16
(p1 ph1):f1
p16:gp5
d16
4u BLKGRAD
; recycle delay
d1
50u UNBLKGRAD
d12 pl1:f1 pl2:f2 pl3:f3
; purge eq'm 13C
(p3 ph1):f2
p16:gp5
d16
(p3 ph2):f2
p16:gp5*0.7
d16*2 pl0:f2
; begin main sequence
(p10:sp1 ph2):f1 ; WFD
4u pl1:f1
(p1 ph1):f1 ; HAy --> HAxCAz
4u
p16:gp6
d16
DELTA1
(center (p2 ph1):f1 (p14:sp3 ph1):f2 )
DELTA1
4u
p16:gp6
d16
(p1 ph2):f1
4u
p16:gp7 ; HAzCAz
d16
(p13:sp2 ph11):f2 ; HAzCAy --> CAx
4u
p16:gp8
d16
DELTA6
(center (p2 ph1):f1 (p24:sp9 ph1):f2 ) ; Ca-selective [Reburp]
DELTA6
4u
p16:gp8
d16
(p13:sp8 ph2):f2
4u
p16:gp4*0.7 ; CAz cleaning gradient
d16
; CEST
if "l2==1" goto 77
4u LOCKH_ON
4u C13sat:f2
; 4u fq=cnst19(bf ppm):f1 ; 1H on HA
4u pl8:f1 pl18:f2
d18 cpds8:f1 cw:f2 ph1
4u do:f1 do:f2
; 4u fq=0:f1
4u fq=cnst22(bf ppm):f2
4u LOCKH_OFF
77 4u pl1:f1 pl0:f2
p16:gp4 ; CAz cleaning gradient
d16
(p13:sp2 ph1):f2 ; CAy --> CAxCOz
DELTA2
(p14:sp5 ph1):f2 ; CO
4u
(p24:sp9 ph1):f2 ; Ca-selective [Reburp]
DELTA2
(p14:sp5 ph1):f2 ; CO
4u
(p13:sp8 ph2):f2
d12 pl19:f1
p16:gp1 ; CAzCOz
d16 fq=cnst21(bf ppm):f2 ; move transmitter to CO
(p26 ph2):f1
20u cpds1:f1 ph1
(p13:sp2 ph1):f2
d24
(p14:sp7 ph1):f2
DELTA3
(center (p14:sp3 ph1):f2 (p22 ph1):f3 )
d27
(p14:sp7 ph1):f2
4u
(p13:sp8 ph1):f2
(p21 ph12):f3
d30
(p14:sp7 ph1):f2
d30
(center (p14:sp3 ph1):f2 (p22 ph1):f3 )
d10
(p14:sp7 ph1):f2
d29
4u do:f1
(p26 ph7):f1
4u
p16:gp2*EA
d16
DELTA4 pl1:f1
(center (p1 ph1):f1 (p21 ph13):f3 )
4u
p16:gp9
d16
DELTA
(center (p2 ph1):f1 (p22 ph1):f3 )
DELTA
4u
p16:gp9
d16
(center (p1 ph2):f1 (p21 ph2):f3 )
4u
p16:gp10
d16
DELTA
(center (p2 ph1):f1 (p22 ph1):f3 )
DELTA
4u
p16:gp10
d16
(p1 ph1):f1
DELTA5
(p2 ph1):f1
4u
p16:gp3
d16 pl16:f3
4u BLKGRAD
go=2 ph31 cpd3:f3
d11 do:f3 mc #0 to 2
F1QF(C13sat.inc & iu2)
F2EA(ru2 & igrad EA & ip13*2, id10 & id29 & dd30 & ip12*2 & ip31*2)
; F1PH(rd10 & rd29 & rd30 & rp11 & rp31 & ip3, id0 & dd20)
exit
ph1=0
ph2=1
ph7=3
ph11=0 2
ph12=0 0 2 2
ph13=0
ph31=0 2 2 0
;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
;pl19: f1 channel - power level for CPD/BB decoupling
;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 (C=O off resonance)
;sp7: f2 channel - shaped pulse 180 degree (Ca off resonance)
;sp8: f2 channel - shaped pulse 90 degree (on resonance)
; for time reversed pulse
;sp9: f2 channel - Ca-selective shaped pulse 180 degree (Reburp.1000)
;p1 : f1 channel - 90 degree high power pulse
;p2 : f1 channel - 180 degree high power pulse
;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
;p24: f2 channel - Ca-selective 180 degree shaped pulse
;p26: f1 channel - 90 degree pulse at pl19
;d1 : relaxation delay; 1-5 * T1
;d3 : tau b : 1.1m-p14
;d4 : 1/(4J(CH)) - tau a [1.7 msec]
;d10: incremented delay (F2 in 3D) = d21/2-p14/2
;d11: delay for disk I/O [30 msec]
;d12: delay for power switching [20 usec]
;d16: delay for homospoil/gradient recovery
;d21: T(N) [12.4 msec]
;d22: T(C) [3.6 msec]
;d23: tau c [3.6 msec]
;d24: tau d [4.4 msec]
;d25: tau f [5.5 msec]
;d26: 1/(4J(NH)) - tau g [2.3 msec]
;d27: tau e [12.4 msec]
;d29: incremented delay (F2 in 3D) = d21/2-p14/2-p26-d25-4u
;d30: decremented delay (F2 in 3D) = d21/2-p14/2
;cnst21: CO chemical shift (offset, in ppm) [174 ppm]
;cnst22: Calpha chemical shift (offset, in ppm) [55 ppm]
;o2p: Calpha chemical shift (cnst22) [55 ppm]
;inf2: 1/SW(N) = 2 * DW(N)
;in10: 1/(4 * SW(N)) = (1/2) DW(N)
;nd10: 4
;in29: = in10
;in30: = in10
;NS: 4 * n
;DS: >= 16
;td2: number of experiments in F2 td2 max = 2 * d30 / in30
;FnMODE: States-TPPI (or TPPI) in F1
;FnMODE: echo-antiecho 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
; 30 : 80 : 8.1
;for z-only gradients
;gpz1: 30%
;gpz2: 80%
;gpz3: 8.1%
;gpz4: 17.13%
;gpz5: 47%
;use gradient files:
;gpnam1: SINE.100
;gpnam2: SINE.100
;gpnam3: SINE.100
;gpnam4: SINE.100
;gpnam5: SINE.100
;$Id: cbcaconhgp3d,v 1.13.2.1 2007/07/04 13:41:19 ber Exp $