STARch garret input format

Some software programs (e.g. CAMRA) generate files in this format.

Shift values 999.99 and -999.99 (more accurately, those matching regular expression [-]?9{3,}\.9{2,}) are considered invalid.

Example

#
# Comment
#
1 ALA
N        999.999  # predicted
HN       999.999  # predicted
HA         4.130
HB#        1.550
CA        51.760
CB        19.522
C        180.000
; 0.0
2 SER
N        999.999  # predicted
HN       999.999  # predicted
HA         4.510
HB#        3.875
CB        63.899
CA        58.314
C        180.000
; 0.0

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	1	ALA	HA	.	4.130	.	.
2	1	ALA	HB#	.	1.550	.	.
3	1	ALA	CA	.	51.760	.	.
4	1	ALA	CB	.	19.522	.	.
5	1	ALA	C	.	180.000	.	.
6	2	SER	HA	.	4.510	.	.
7	2	SER	HB#	.	3.875	.	.
8	2	SER	CB	.	63.899	.	.
9	2	SER	CA	.	58.314	.	.
10	2	SER	C	.	180.000	.	.
stop_
ERR:1:1:?:Invalid value 999.999
ERR:1:1:?:Invalid value 999.999
ERR:7:2:?:Invalid value 999.999
ERR:7:2:?:Invalid value 999.999

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	1	ALA	H	H	.	.	.
2	1	ALA	N	N	.	.	.
3	1	ALA	CA	C	51.760	.	.
4	1	ALA	HA	H	4.130	.	.
5	1	ALA	C	C	180.000	.	.
6	1	ALA	CB	C	19.522	.	.
7	1	ALA	HB	H	.	.	.
8	1	ALA	HB#	.	1.550	.	.	#  Invalid atom
9	2	SER	H	H	.	.	.
10	2	SER	N	N	.	.	.
11	2	SER	CA	C	58.314	.	.
12	2	SER	HA	H	4.510	.	.
13	2	SER	C	C	180.000	.	.
14	2	SER	CB	C	63.899	.	.
15	2	SER	HB2	H	.	.	.
16	2	SER	HB3	H	.	.	.
17	2	SER	HG	H	.	.	.
18	2	SER	HB#	.	3.875	.	.	#  Invalid atom
stop_
ERR:1:1:?:Invalid value 999.999
ERR:1:1:?:Invalid value 999.999
ERR:7:2:?:Invalid value 999.999
ERR:7:2:?:Invalid value 999.999

Last updated: Thu 26 Aug 2004 01:06:59 PM CDT