# stapp.par Contains Parameters for Shift Table Approach to Peak picking
#	This is not a .com file
# To run program use stapp.com


EXP_NAME  13C-NOESY  C13-NOESY  C13-NOE
#SIAD_STRING     H* * C*
#PK_FILE_NAME stapp_c13
#PK_TBL_FRMT	%9.4f
ACQ_BASE_PHASE  POSITIVE
COMPLETE_ASGNMTS TRUE
#ASGNMT_READ_ONLY TRUE
REQ_ND_SYM      FALSE 
#SMW_FILTER      UNKNOWN 
PK_EXCLUDE_XY_DIAG  TRUE
DIM_COUNT	3
THRESHOLD	2.3e5

PDB_ATM_NM_FILTER  H*
#DIST_FROM USE_NONE
MAX_NOE_DIST  10.0
PDB_FILES ivm7_14.pdb
#PDB_FILES candid.pdb 
#PDB_FILES dimer169.pdb 
#PDB_FILES best104xplor.pdb
#PDB_FILES best100xplor.pdb
#PDB_FILES best63.pdb
#PDB_FILES best60.pdb
#PDB_FILES best51xplor.pdb
#PDB_FILES 44_1.pdb 
#PDB_FILES ave29xplor.pdb
#PDB_FILES sa6_5.pdb
#PDB_FILES xplor7_14.pdb
#PDB_FILES xplor12_15.pdb
#WRITE_NOE_DIST  TRUE

# DATA_OFFSET (PPM) Number to be ADDED to experim. chem. shift to match assign. table
DATA_OFFSET    -0.032	 -0.030    -0.061     
DEG_PROX_LIMIT  0.010     0.014     0.128
#ERROR_RANGE	0.020     0.028     0.256
#ERROR_RANGE	0.020     0.048     0.256
ERROR_RANGE	0.040     0.048     0.384

ACQ_PRM_FRMT NMRI_PIPE

ANTIPHASE_FOLDOVER	FALSE
#ANTIPHASE_FOLDOVER      TRUE

SEQUENCE        MGHHHHHHLE AEESRVPSSV SVTVAHDLLL AGHRYLDVRT PEEFSQGHAC \
                GAINVPYMNR GASGMSKNTD FLEQVSSHFG QSDNIIVGCQ SGGRSIKATT \
                DLLHAGFTGV KDIVGGYSAW AKNGLPTKA

SHIFT_TBL_TYPE  EXPLICIT

# Restricting Search to contents of a .PCK File
#   These params will have NO effect to the running
#   of of pipp, they only effect stapp.

SEARCH_PCK_FILE FALSE 
# Can have Multiple PCK files, MUST specify .PCK in file name
#       This is PCK file(s) that will be used to restrict
#       stapp peak picking.

#PCK_DO_INTERP FALSE
# PCK_DO_INTERP  if TRUE forces stapp to find closest peak
#       in xtrma list, this also re-determines intensity

#PCK_KEAP_SIGN TRUE
# PCK_KEAP_SIGN  if TRUE forces stapp to keap the same
#       sign from from the intensity in the .PCK file

#PCK_DO_ASSIGN TRUE
# PCK_DO_ASSIGN  if TRUE forces stapp to re-assign
#       the peak, using all the filters that are set.
#       otherwise assignment label will be kept as is.

#PCK_SHOW_LOST TRUE
# PCK_SHOW_LOST  if TRUE forces stapp to keap track of
#       peaks that get filtered out and put them
#       in a file .LOST so user can judge
#       otherwise lost peaks are truely LOST


# Post Search Processing functions
#  performs Processing after Search is complete

# PSP_MATCH_ATOMS   CA    CB
# PSP_MATCH_ERROR  0.20  0.20
# PSP_SEQ_SS_FL    act2_cbca_seq
# PSP_MIN_SEQ_SZ   1