REMARK  
REMARK 				Residues.dat 
REMARK  
REMARK  
REMARK  
REMARK   Residues.dat is immediately read by Vince when the application is run.
REMARK	The data is scanned in and stored for future use as reference data for
REMARK	the residues in the sequence.  This file 
REMARK  contains the data for the standard twenty residues.  The user can add
REMARK  data for any unusual residues that occur in the sequence.  Use the 
REMARK  format of the standard twenty residues as a guide to the format.
REMARK
REMARK
REMARK   The data format is described as follows.  For each residue, the data
REMARK  begins on the Residue Declaration Line.  This line begins with the
REMARK  token "RESIDUE" followed by a space or tab.  Then follows the Three
REMARK  Letter Code for that residue immediately followed by a colon.   
REMARK  Immediately after the colon follows the residue's One Letter Code.
REMARK  The One Letter Code is also immediately followed by a colon.  That
REMARK  colon is then followed immediately by the name of the residue.  This
REMARK  can be multiple tokens and is taken between the colon and the end of
REMARK  the line.
REMARK
REMARK
REMARK   The next line is the string MW followed by a few spaces or a tab 
REMARK  character.  The molecular weight then folows, then some blank lines. 
REMARK
REMARK  
REMARK   The next four lines begin with the strings, "C-alpha", "C-prime",
REMARK  "C-beta", and "Proton".  After each string is the corresponding
REMARK  reference chemical shift relative to TSP, separated by a few spaces
REMARK  or a tab.  Then follows a few more spaces or a tab, then a Delta
REMARK  value, which is a floating point number.  Delta is added to the 
REMARK  reference shift and subtracted from the reference
REMARK  shift to obtain a reference range for the chemical shift.
REMARK  
REMARK  
REMARK   Whether an observed shift is greater than or less than this range 
REMARK  determines if the chemical shift index is one or minus one.  A shift
REMARK  within the range corresponds to an index of zero.  This process is
REMARK  described fully in the Journal of Biomolecular NMR, 4( 1994 )
REMARK  171 - 180, in the article "The 13C Chemical Shift Index...", by
REMARK  David S. Wishart and Brian D. Sykes.
REMARK  
REMARK  
REMARK   Then follow a few blank lines.  Then follow a sequence of lines
REMARK  beginning with the string "ATOM".  On each of these lines are a 
REMARK  sequence of strings that represent atoms that exist in that residue.
REMARK  The first string after "ATOM" is the most
REMARK  common name of an atom appearing in the residue.  Any strings that
REMARK  follow that name are synonyms ( up to ten ) for that name that could be
REMARK  found in any of the files that Vince might read.  Look at the data for REMARK  the standard twenty residues to get examples of these synonyms.     
REMARK  
REMARK  
REMARK   After a blank line comes the METHYL line.  After "METHYL" follows  
REMARK  up to ten atoms which are methyl protons.  These are names which the
REMARK  application will find invalid.  These tokens are separated
REMARK  by spaces or tabs.  These are the literal names for protons in the 
REMARK  residue which should not appear without a wildcard in an NOE file.  
REMARK  Example: HG11 in VAL should appear as HG1* or HG1#, not HG11.  Vince
REMARK  will use these to determine if invalid methyl protons have been 
REMARK  included in NOE's in the NOE file.
REMARK
REMARK
REMARK   After the METHYL line, the residue section may contain several 
REMARK  additional lines whether it is hydrophobic, hydrophyllic, or aromatic.
REMARK  Simply add a line containing only the key word HYDROPHOBIC,
REMARK  HYDROPHYLLIC, or AROMATIC.
REMARK  
REMARK  
REMARK   Then after some blank lines, the Residue Declaration Line is found for
REMARK  the next residue.  The user can add their own unusual residues to
REMARK  this file by adding an entry in the preceding format.  This entry
REMARK  should be appended to the file several blank lines past the end of 
REMARK  the currently last residue entry.  
REMARK
REMARK  
REMARK  Note: The first twenty residues in the file must be the standard
REMARK    twenty.  Append other residues (up to 50) at the end of the file.
REMARK
REMARK



RESIDUE ALA:A:Alanyl

MW      71.1

C-alpha 52.5	0.7	 
C-prime 177.1	0.5
C-beta  19.0	0.7
Proton  4.35    0.10


ATOM HT+
ATOM C
ATOM O
ATOM CA
ATOM HN1  1H  
ATOM HN2  2H
ATOM HN3  3H
ATOM HN#  N    #HN  1H   2H   3H   HN*  HN+
ATOM HN   HN    
ATOM HA   HA   
ATOM HB1  1HB  
ATOM HB2  2HB
ATOM HB3  3HB
ATOM HB#  CB   #HB  1HB  2HB  3HB  HB*  HB+

METHYL HB1 HB2 HB3




RESIDUE ARG:R:Arginyl

MW      156.2     

C-alpha 56.3	0.7
C-prime 176.5	0.5
C-beta  30.3    0.7
Proton  4.38	0.10


ATOM HT+
ATOM C
ATOM O
ATOM CA
ATOM NE
ATOM NH1
ATOM NH2
ATOM NH*  NH+
ATOM HN1  1H
ATOM HN2  2H
ATOM HN3  3H
ATOM HN#  N    #HN  1H   2H   3H   HN*  HN+
ATOM HN   HN    
ATOM HA   HA   
ATOM HB1  1HB
ATOM HB2  2HB
ATOM HB#  CB   #HB  1HB  2HB  HB*  HB+
ATOM HG1  1HG
ATOM HG2  2HG
ATOM HG#  CG   #HG  1HG  2HG  HG*  HG+
ATOM HD1  1HD
ATOM HD2  2HD
ATOM HD#  CD   #HD  1HD  2HD  HD*  HD+
ATOM HE   HE
ATOM HH11 1HH1 
ATOM HH12 2HH1
ATOM HH21 1HH2
ATOM HH22 2HH2
ATOM HH1# NH1  #HH1 1HH1 2HH1 HH1* HH1+
ATOM HH2# NH2  #HH2 1HH2 2HH2 HH2* HH2+
ATOM HH*  CZ   #HH# 1HH1 2HH1 1HH2 2HH2 HH#  HH++   

METHYL 






RESIDUE ASN:N:Asparaginyl

MW      114.1     

C-alpha 53.6	0.7
C-prime 175.1	0.5
C-beta  39.0	0.7
Proton  4.75 	0.10


ATOM HT+
ATOM C
ATOM O
ATOM CA
ATOM CG
ATOM OD1  OD#  OD*  OD+
ATOM ND2  ND#  ND+  ND*
ATOM HND1 HND* HND# HND+
ATOM HND2
ATOM HN1  1H
ATOM HN2  2H
ATOM HN3  3H
ATOM HN#  N    #HN  1H   2H   3H   HN*  HN+
ATOM HN   HN
ATOM HA   HA   
ATOM HB1  1HB
ATOM HB2  2HB
ATOM HB#  CB   #HB  1HB  2HB  HB+  HB*
ATOM HD1  1HD2
ATOM HD2  2HD2 
ATOM HD#  ND2  #HD2 1HD2 2HD2 HD+  HD*
ATOM HD2# ND2  #HD2 1HD2 2HD2 HD2* HD2+

METHYL 






RESIDUE ASP:D:Aspartyl

MW      115.1     

C-alpha 54.1	0.7
C-prime 177.2	0.5
C-beta  40.8	0.7
Proton  4.76	0.10


ATOM HT+
ATOM CA
ATOM C
ATOM O
ATOM CG
ATOM OD1  OD#  OD*  OD+
ATOM OD2
ATOM HN1  1H
ATOM HN2  2H 
ATOM HN3  3H
ATOM HN#  N    #HN  1H   2H   3H  HN*  HN+
ATOM HN   HN
ATOM HA   HA
ATOM HB1  1HB
ATOM HB2  2HB
ATOM HB#  CB   #HB  1HB  2HB  HB*  HB+

METHYL






RESIDUE CYS:C:Cysteinyl

MW      103.2     

C-alpha 58.3	0.7
C-prime 174.8   0.5
C-beta  28.6    0.7
Proton  4.65    0.10


ATOM HT+
ATOM C
ATOM O
ATOM CA
ATOM SG
ATOM HN1  1H
ATOM HN2  2H
ATOM HN3  3H
ATOM HN#  N    #HN  1H   2H   3H   HN*  HN+
ATOM HN   HN
ATOM HA   HA
ATOM HB1  1HB
ATOM HB2  2HB
ATOM HB#  CB   #HB  1HB  2HB  HB*  HB+
ATOM HG   HG

METHYL 






RESIDUE GLN:Q:Glutaminyl  

MW      128.1     

C-alpha 56.2	0.7
C-prime 176.3	0.5
C-beta  30.1	0.7
Proton  4.37	0.10


ATOM HT+
ATOM C
ATOM O
ATOM CA
ATOM CD
ATOM HN1  1H
ATOM HN2  2H
ATOM HN3  3H
ATOM HN#  N    #HN  1H   2H   3H   HN*  HN+
ATOM HN   HN
ATOM HA   HA
ATOM HB1  1HB
ATOM HB2  2HB
ATOM HB#  CB   #HB  1HB  2HB  HB*  HB+
ATOM HG1  1HG
ATOM HG2  2HG
ATOM HG#  CG   #HG  1HG  2HG  HG*  HG+
ATOM HNE1 1HE2
ATOM HNE2 2HE2
ATOM HNE# NE2  #HE2 1HE2 2HE2 HNE* HNE+
ATOM HE2# NE2  #HE2 1HE2 2HE2 HE2* HE2+
ATOM OE1  OE*  OE#  OE+
ATOM NE2  NE*  NE#  NE+

METHYL 







RESIDUE GLU:E:Glutamyl  

MW      129.1     

C-alpha 56.7	0.7
C-prime 176.1	0.5
C-beta  29.7	0.7
Proton  4.29	0.10


ATOM HT+
ATOM C
ATOM O
ATOM CA
ATOM CD
ATOM HN1  1H
ATOM HN2  2H
ATOM HN3  3H
ATOM HN#  N    #HN  1H   2H   3H   HN*  HN+
ATOM HN   HN
ATOM HA   HA
ATOM HB1  1HB
ATOM HB2  2HB
ATOM HB#  CB   #HB  1HB  2HB  HB*  HB+
ATOM HG1  1HG
ATOM HG2  2HG
ATOM HG#  CG   #HG  1HG  2HG  HG*  HG+
ATOM OE1  OE#  OE+  OE* 
ATOM OE2

METHYL 






RESIDUE GLY:G:Glycyl  

MW      57.1      

C-alpha 45.0	0.7
C-prime 173.6	0.5
C-beta  3.97	0.10  !! These are for H !! 
Proton  3.97	0.10  !! These are for H !!


ATOM HT+
ATOM C
ATOM O
ATOM HN1  1H
ATOM HN2  2H
ATOM HN3  3H
ATOM HN#  N    #HN  1H   2H   3H   HN*  HN+
ATOM HN   HN
ATOM HA1  1HA
ATOM HA2  2HA
ATOM HA#  CA   #HA  1HA  2HA  HA*  HA+
ATOM CB
ATOM CG

METHYL






RESIDUE HIS:H:Histidyl  

MW      137.2      

C-alpha 55.8	0.7
C-prime 175.1	0.5
C-beta  32.0	0.7
Proton  4.63	0.10


ATOM HT+
ATOM C
ATOM O
ATOM CA
ATOM HN1  1H
ATOM HN2  2H
ATOM HN3  3H
ATOM HN#  N    #HN  1H   2H   3H   HN*  HN+
ATOM HN   HN    
ATOM HA   HA
ATOM HB1  1HB
ATOM HB2  2HB
ATOM HB#  CB   #HB  1HB  2HB  HB*  HB+
ATOM HD1  HD1
ATOM HD2  HD2  HD+  HD*
ATOM HE1  HE1  HE*  HE+
ATOM ND1  ND+  ND#  ND*
ATOM CD2  CD+  CD*  CD#
ATOM CE1  CE#  CE*  CE+
ATOM NE2  NE#  NE+  NE*

METHYL

AROMATIC








RESIDUE ILE:I:Isoleucyl  

MW      113.2      

C-alpha 62.6	0.7
C-prime 176.9	0.5
C-beta  37.5	0.7
Proton  3.95	0.10


ATOM HT+
ATOM C
ATOM O
ATOM CA
ATOM CB
ATOM HN1  1H
ATOM HN2  2H
ATOM HN3  3H
ATOM HN#  N    #HN  1H   2H   3H   HN*  HN+
ATOM HN   HN
ATOM HA   HA
ATOM HB   HB
ATOM HG11 1HG1
ATOM HG#  HG*  HG++ 
ATOM HG12 2HG1 
ATOM HG1* HG2* HG1+ HG2+ HG1# HG2#
ATOM HG1# CG1  #HG1 1HG1 2HG1
ATOM HG21 1HG2
ATOM HG22 2HG2
ATOM HG23 3HG2
ATOM HG2# CG2  #HG2 1HG2 2HG2 3HG2
ATOM HD1  1HD1 HD#  HD+  HD*
ATOM HD2  2HD1
ATOM HD3  3HD1
ATOM HD#  CD1  #HD1 1HD1 2HD1 3HD1
ATOM HD1# CD1  #HD1 1HD1 2HD1 3HD1 HD1* HD1+
ATOM HD11 HD12 HD13

METHYL HG21 HG22 HG23 HD11 HD12 HD13






RESIDUE LEU:L:Leucyl  

MW      113.2      

C-alpha 55.7	0.7
C-prime 177.1	0.5
C-beta  41.9	0.7
Proton  4.17	0.10


ATOM HT+
ATOM C
ATOM O
ATOM CA
ATOM HN1  1H
ATOM HN2  2H
ATOM HN3  3H
ATOM HN#  N    #HN  1H   2H   3H   HN*  HN+
ATOM HN   HN
ATOM HA   HA
ATOM HB1  1HB
ATOM HB2  2HB
ATOM HB#  CB   #HB  1HB  2HB  HB*  HB+
ATOM HG   HG
ATOM HD11 1HD1 HD1+ HD1# HD1*
ATOM HD12 2HD1 HD++ HD#  HD*
ATOM HD13 3HD1
ATOM HD1# CD1  #HD1 1HD1 2HD1 3HD1
ATOM HD21 1HD2 HD2+ HD2# HD2* 
ATOM HD22 2HD2
ATOM HD23 3HD2
ATOM HD2# CD2  CD+  CD*  CD#  #HD2 1HD2 2HD2 3HD2
ATOM HD*  CG   #HD# 1HD1 2HD1 3HD1 1HD2 2HD2 3HD2

METHYL HD21 HD22 HD23 HD11 HD12 HD13








RESIDUE LYS:K:Lysyl  

MW      128.2       

C-alpha 56.7	0.7 
C-prime 176.5	0.5
C-beta  32.2	0.7
Proton  4.36	0.10


ATOM HT+
ATOM C
ATOM O
ATOM CA
ATOM HN1  1H
ATOM HN2  2H
ATOM HN3  3H
ATOM HN#  N    #HN  1H   2H   3H   HN*  HN+
ATOM HN   HN
ATOM HA   HA
ATOM HB1  1HB
ATOM HB2  2HB
ATOM HB#  CB   #HB  1HB  2HB  HB*  HB+
ATOM HG1  1HG
ATOM HG2  2HG
ATOM HG#  CG   #HG  1HG  2HG  HG*  HG+
ATOM HD1  1HD
ATOM HD2  2HD
ATOM HD#  CD   #HD  1HD  2HD  HD*  HD+  HD#
ATOM HE1  1HE
ATOM HE2  2HE
ATOM HE#  CE   #HE  1HE  2HE  HE#  HE*  HE+
ATOM HZ1  1HZ
ATOM HZ2  2HZ
ATOM HZ3  3HZ  HZ*  HZ+
ATOM HZ#  NZ   #HZ  1HZ  2HZ  3HZ

METHYL HZ1 HZ2 HZ3







RESIDUE MET:M:Methionyl  

MW	131.2	

C-alpha 56.6	0.7
C-prime 175.8	0.5
C-beta  32.8	0.7
Proton  4.52	0.10


ATOM HT+
ATOM C
ATOM O
ATOM CA
ATOM SD
ATOM HN1  1H
ATOM HN2  2H
ATOM HN3  3H
ATOM HN#  N    #HN  1H   2H   3H   HN*  HN+
ATOM HN   HN
ATOM HA   HA
ATOM HB1  1HB
ATOM HB2  2HB
ATOM HB#  CB   #HB  1HB  2HB  HB*  HB+
ATOM HG1  1HG
ATOM HG2  2HG
ATOM HG#  CG   #HG  1HG  2HG  HG*  HG+
ATOM HE1  1HE
ATOM HE2  2HE
ATOM HE3  3HE  HE*  HE+
ATOM HE#  CE   #HE  1HE  2HE  3HE

METHYL HE1 HE2 HE3







RESIDUE PHE:F:Phenylalanyl  

MW	147.2	

C-alpha 57.9	0.7
C-prime 175.8	0.5
C-beta  39.3	0.7
Proton  4.66	0.10


ATOM HT+
ATOM C
ATOM O
ATOM CA
ATOM HN1  1H
ATOM HN2  2H
ATOM HN3  3H
ATOM HN#  N    #HN  1H   2H   3H   HN*  HN+
ATOM HN   HN
ATOM HA   HA
ATOM HB1  1HB
ATOM HB2  2HB
ATOM HB#  CB   #HB  1HB  2HB  HB*  HB+
ATOM HD1  HD1
ATOM HD2  HD2  HD+  HD*
ATOM HD#  CG   HD#  HD1  HD2
ATOM HE1  HE1
ATOM HE2  HE2  HE*  HE+  
ATOM HE#  CZ   HE#  HE1  HE*  HE+  HE2
ATOM HZ   HZ
ATOM CD1
ATOM CD2  CD+  CD*  CD#
ATOM CE1  CE#  CE*  CE+
ATOM CE2

METHYL

AROMATIC








RESIDUE PRO:P:Prolyl  

MW	97.1	

C-alpha 62.9	4.0
C-prime 176.0	4.0
C-beta  31.7	4.0
Proton  4.44	0.10


ATOM C
ATOM O
ATOM CA
ATOM HN1  1H
ATOM HN2  2H
ATOM HN3  3H
ATOM HN#  N    #HN  1H   2H   3H   HN*  HN+
ATOM HA   HA
ATOM HB1  1HB
ATOM HB2  2HB
ATOM HB#  CB   #HB  1HB  2HB  HB*  HB+
ATOM HG1  1HG
ATOM HG2  2HG
ATOM HG#  CG   #HG  1HG  2HG  HG*  HG+
ATOM HD1  1HD
ATOM HD2  2HD
ATOM HD#  CD   #HD  1HD  2HD  HD*  HD+

METHYL







RESIDUE SER:S:Seryl 

MW	87.1	

C-alpha 58.3	0.7
C-prime 173.7	0.5
C-beta  62.7	0.7
Proton  4.50	0.10


ATOM HT+
ATOM C
ATOM O
ATOM CA
ATOM OG
ATOM HN1  1H
ATOM HN2  2H
ATOM HN3  3H
ATOM HN#  N    #HN  1H   2H   3H   HN*  HN+
ATOM HN   HN
ATOM HA   HA
ATOM HB1  1HB
ATOM HB2  2HB
ATOM HB#  CB   #HB  1HB  2HB  HB*  HB+
ATOM HG   HG

METHYL



RESIDUE THR:T:Threonyl 

MW	101.1	

C-alpha 63.1	0.7
C-prime 175.2	0.5
C-beta  68.1	0.7
Proton  4.35	0.10


ATOM HT+
ATOM C
ATOM O
ATOM CA
ATOM CB
ATOM OG1  OG#  OG*  OG+
ATOM HG
ATOM HN1  1H
ATOM HN2  2H
ATOM HN3  3H
ATOM HN#  N    #HN  1H   2H   3H   HN*  HN+
ATOM HN   HN
ATOM HA   HA
ATOM HB   HB
ATOM HG1  HG*  HG#  HG+  HG1  
ATOM HG21 1HG2 HG2* HG2+ HG2#
ATOM HG22 2HG2
ATOM HG23 3HG2
ATOM HG2# CG2  #HG2 1HG2 2HG2 3HG2

METHYL HG21 HG22 HG23






RESIDUE TRP:W:Tryptophyl

MW	186.2	

C-alpha 57.8	0.7
C-prime 175.8	0.5
C-beta  28.3	0.7
Proton  4.70	0.10


ATOM HT+
ATOM C
ATOM O
ATOM CA
ATOM CG
ATOM CD1
ATOM CD2  CD+  CD*  CD#
ATOM NE1  NE#  NE*  NE+
ATOM HE1  HE#  HE*  HE+
ATOM CE2
ATOM CE3  CE#  CE*  CE+
ATOM HE3
ATOM CZ2  CZ#  CZ*  CZ+
ATOM HH
ATOM CZ3
ATOM CH2  CH#  CH*  CH+
ATOM HN1  1H
ATOM HN2  2H
ATOM HN3  3H
ATOM HN#  N    #HN  1H   2H   3H   HN*  HN+
ATOM HN   HN
ATOM HA   HA
ATOM HB1  1HB
ATOM HB2  2HB
ATOM HB#  CB   #HB  1HB  2HB  HB*  HB+
ATOM HD1  HD1  HD#  HD*  HD+
ATOM HE1  HE1
ATOM HE3  HE3
ATOM HZ2  HZ2  HZ#  HZ*  HZ+
ATOM HZ3  HZ3
ATOM HH2  HH2  HH#  HH*  HH+

METHYL

AROMATIC







RESIDUE TYR:Y:Tyrosyl

MW	163.2	

C-alpha 58.6	0.7
C-prime 175.7	0.5
C-beta  38.7	0.7
Proton  4.60	0.10


ATOM HT+
ATOM C
ATOM O
ATOM CA
ATOM CD1
ATOM CD2  CD+  CD*  CD#
ATOM CE1  CE#  CE*  CE+
ATOM CE2
ATOM OH
ATOM HN1  1H
ATOM HN2  2H
ATOM HN3  3H
ATOM HN#  N    #HN  1H   2H   3H   HN*  HN+
ATOM HN   HN
ATOM HA   HA
ATOM HB1  1HB
ATOM HB2  2HB
ATOM HB#  CB   #HB  1HB  2HB  HB*  HB+
ATOM HD1  HD1
ATOM HD2  HD2
ATOM HD#  CG   HD#  HD1  HD2  HD+  HD*
ATOM HE1  HE1  HE#  HE*  HE+
ATOM HE2  HE2  HE*  HE+
ATOM HE#  CZ   HE#  HE1  HE2
ATOM HH   HH

METHYL

AROMATIC








RESIDUE VAL:V:Valyl

MW	99.1	

C-alpha 63.0	0.7
C-prime 177.1	0.5
C-beta  31.7	0.7
Proton  3.95	0.10


ATOM HT+
ATOM C
ATOM O
ATOM CA
ATOM HN1  1H
ATOM HN2  2H
ATOM HN3  3H
ATOM HN#  N    #HN  1H   2H   3H   HN*  HN+
ATOM HN   HN
ATOM HA   HA
ATOM HB   HB
ATOM HG11 1HG1 HG#  HG*  HG++
ATOM HG12 2HG1 HG1# HG1* HG1+
ATOM HG13 3HG1 
ATOM HG1# CG1  #HG1 1HG1 2HG1 3HG1
ATOM HG21 1HG2
ATOM HG22 2HG2
ATOM HG23 3HG2 HG2# HG2* HG2+
ATOM HG2# CG2  #HG2 1HG2 2HG2 3HG2
ATOM HG*  CG2  #HG# 1HG1 2HG1 3HG1 1HG2 2HG2  
ATOM N
ATOM CA
ATOM CB
ATOM CG1  CG#  CG*  CG+
ATOM CG2
ATOM C
ATOM O

METHYL HG21 HG22 HG23 HG11 HG12 HG13