Hello,
I am preparing for a Marvin/PASD run by outputting my chemical shift data
(from CARA) into a format which matches cvn_c13noe.shifts and
cvn_n15noe.shifts input files in the tutorial. I am wondering if I need to
include the following formation, using the cvn_c13noe.shift example, which I
have bolded below or if I can leave out this information.
SHIFT_FL_FRMT RES_SIAD
FIRST_RES_IN_SEQ 1
EXP_PEAK_PICK_TBL
Label Exp Par Fl Peak-Pick Fl #-Cross-Ref
* A hsqc_cp.dat cvn_stapp 195
B ft_lp/cbcaconh cbcaconh_stapp 569
C ft_lp/cbcanh cbcanh_stapp 1051
D ft_lp/cdipsi cdipsi_stapp 78
E ft_lp/cdipsi cdipsi 0
F ft/hdipsi hdispi 115
G ft2/c13noe c13noe 1889
H ft2/c13noe c13noe_stapp 0
I ft2/c13noe c13noe_stapp_nopdb 0
J ft2/c13noe c13noe_stapp_test 0
K ft2/c13noe c13noe_stapp2 0
L ft2/c13noe c13noe_stapp_test2 0
M ft2/c13noe c13noe_stapp_sa74_65 0
N ft2/c13noe 3dc_capp_def_use_sym_3sd_sign 0*
RES_ID 1
RES_TYPE LEU
SPIN_SYSTEM_ID 100
HETEROGENEITY 100
CA 54.0471 *(B.265 C.265 -D.214) *
HA 3.8652 *(F.1 -G.563 -G.1133 -G.1635) *
CB 43.0639 *(B.266 C.390 -D.213 -G.872 -G.1635) *
HB# 1.3900 *(F.2 -G.1449 -G.1479 -G.872 -G.1635) *
CG 26.8000 *(-D.212 -G.563) *
HG 1.3700 *(-G.563) *
CD1 23.6000 *(-D.210) *
HD1# 0.6550
CD2 24.7000 *(-D.211 -G.1133 -G.1479) *
HD2# 0.6900 *(F.3 -G.1133 -G.1479 -G.872) *
END_RES_DEF
(It seems like this information is unecessary for Marvin as the tutorial
contains no data files/peak tables for the various experiments listed and
the bold part in the residue defination seems to references these
experiments. That said I know I need peak tables for my n15 and c15 3d noe
experiments formated like 3dn_CAPP_DEF.PCK.)
Thank-you,
Chris D. Warner
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