STARch PIPP input format

Notes:

Atom names like HB1|HB2 are replaced with HB1, HB2|HB1 -- with HB2. If both protons as HB1|HB2 in your file, second value will silently overwrite the first one.

Example


#
#
#
SHIFT_FL_FRMT		RES_SIAD
FIRST_RES_IN_SEQ		1


EXP_PEAK_PICK_TBL
	Label	Exp Par Fl	Peak-Pick Fl	#-Cross-Ref
          b	cbcaconh	ft/B		iii
          a	hncacb	        ft/C		iii
          c     hbhaconh        ft/B            iii
          d     hnco            ft/A            iii
          e	cconh		ft/C		iii
          f	hcconh		ft/C		iii
          t	hcch-tocsy	ft/B            iii



RES_ID		8
RES_TYPE	HIS
SPIN_SYSTEM_ID	8
HETEROGENEITY	100
    C        174.6470 ( d.18 )
    CA        56.1576 ( b.188 a.423 e.78 t.888 )
    CB        30.0005 ( b.187 a.318 e.79 t.887 t.886 )
    HA         4.5816 ( c.279 t.888 t.888 t.886 )
    HB#        3.1022 ( c.278 f.186 t.887 t.887 t.886 )
END_RES_DEF

RES_ID		9
RES_TYPE	LEU
SPIN_SYSTEM_ID	9
HETEROGENEITY	100
    CA        55.1854 ( b.200 a.422 e.91 t.890 t.889 t.891 t.892 )
    CB        42.2793 ( b.199 a.319 a.336 e.92 t.904 t.906 t.907 t.908 t.905 )
    CD1|CD2|CG       24.8033 ( e.94 t.901 t.903 t.899 t.902 t.900 )
    CD2|CD1|CG       23.4863 ( e.95 t.898 t.897 t.894 t.895 t.893 )
    CG|CD1|CD2        26.8035 ( e.93 t.910 t.909 t.911 )
    HA         4.2778 ( c.244 f.191 t.890 t.889 t.891 t.892 t.904 t.911 t.903 t.893 )
    HB#        1.5474 ( c.240 f.190 t.889 t.904 t.906 t.907 t.908 t.905 t.905 t.902 t.894 )
    HD1#|HD2#|HG       0.8663 ( t.891 t.907 t.909 t.901 t.903 t.899 t.902 t.900 t.900 t.898 )
    HD2#|HD1#|HG       0.8252 ( f.213 t.892 t.908 t.899 t.898 t.897 t.897 t.894 t.895 t.893 )
    HG|HD1#|HD2#         1.4198 ( f.214 t.890 t.906 t.910 t.910 t.909 t.911 t.901 t.895 )
    HN         8.2726 ( b.187 b.188 a.422 a.423 a.319 a.318 c.279 c.278 d.18 e.78 e.79 f.186 )
    N        123.6330 ( b.187 b.188 a.422 a.423 a.319 a.318 c.279 c.278 d.18 e.78 e.79 f.186 )
END_RES_DEF

STARch output (with residue type set to other):

loop_
	_Atom_shift_assign_ID
	_Residue_seq_code
	_Residue_label
	_Atom_name
	_Atom_type
	_Chem_shift_value
	_Chem_shift_value_error
	_Chem_shift_ambiguity_code

1	8	HIS	C	.	174.6470	.	?
2	8	HIS	CA	.	56.1576	.	?
3	8	HIS	CB	.	30.0005	.	?
4	8	HIS	HA	.	4.5816	.	?
5	8	HIS	HB#	.	3.1022	.	?
6	9	LEU	CA	.	55.1854	.	?
7	9	LEU	CB	.	42.2793	.	?
8	9	LEU	CD1|CD2|CG	.	24.8033	.	?
9	9	LEU	CD2|CD1|CG	.	23.4863	.	?
10	9	LEU	CG|CD1|CD2	.	26.8035	.	?
11	9	LEU	HA	.	4.2778	.	?
12	9	LEU	HB#	.	1.5474	.	?
13	9	LEU	HD1#|HD2#|HG	.	0.8663	.	?
14	9	LEU	HD2#|HD1#|HG	.	0.8252	.	?
15	9	LEU	HG|HD1#|HD2#	.	1.4198	.	?
16	9	LEU	HN	.	8.2726	.	?
17	9	LEU	N	.	123.6330	.	?
stop_

STARch output (with residue type set to 20 common amino acids):


loop_
	_Atom_shift_assign_ID
	_Residue_seq_code
	_Residue_label
	_Atom_name
	_Atom_type
	_Chem_shift_value
	_Chem_shift_value_error
	_Chem_shift_ambiguity_code

1	8	HIS	H	H	.	.	.
2	8	HIS	N	N	.	.	.
3	8	HIS	CA	C	56.1576	.	?
4	8	HIS	HA	H	4.5816	.	?
5	8	HIS	C	C	174.6470	.	?
6	8	HIS	CB	C	30.0005	.	?
7	8	HIS	HB2	H	.	.	.
8	8	HIS	HB3	H	.	.	.
9	8	HIS	CG	C	.	.	.
10	8	HIS	ND1	N	.	.	.
11	8	HIS	HD1	H	.	.	.
12	8	HIS	CD2	C	.	.	.
13	8	HIS	HD2	H	.	.	.
14	8	HIS	CE1	C	.	.	.
15	8	HIS	HE1	H	.	.	.
16	8	HIS	NE2	N	.	.	.
17	8	HIS	HE2	H	.	.	.
18	8	HIS	HB	.	3.1022	.	?	#  Invalid atom
19	9	LEU	H	H	8.2726	.	?
20	9	LEU	N	N	123.6330	.	?
21	9	LEU	CA	C	55.1854	.	?
22	9	LEU	HA	H	4.2778	.	?
23	9	LEU	C	C	.	.	.
24	9	LEU	CB	C	42.2793	.	?
25	9	LEU	HB2	H	.	.	.
26	9	LEU	HB3	H	.	.	.
27	9	LEU	CG	C	26.8035	.	?
28	9	LEU	CD1	C	24.8033	.	?
29	9	LEU	HD1	H	0.8663	.	?
30	9	LEU	CD2	C	23.4863	.	?
31	9	LEU	HD2	H	0.8252	.	?
32	9	LEU	HG	H	1.4198	.	?
33	9	LEU	HB	.	1.5474	.	?	#  Invalid atom
stop_
WARN::8:HIS:Replacing HB# with HB, ambiguity code ?
WARN::9:LEU:Replacing CD1|CD2|CG with CD1, ambiguity code ?
WARN::9:LEU:Replacing CD2|CD1|CG with CD2, ambiguity code ?
WARN::9:LEU:Replacing CG|CD1|CD2 with CG, ambiguity code ?
WARN::9:LEU:Replacing HB# with HB, ambiguity code ?
WARN::9:LEU:Replacing HD1#|HD2#|HG with HD1, ambiguity code ?
WARN::9:LEU:Replacing HD2#|HD1#|HG with HD2, ambiguity code ?
WARN::9:LEU:Replacing HG|HD1#|HD2# with HG, ambiguity code ?

Last updated: Fri 02 Jul 2004 05:02:37 PM CDT