BIOPSEL : NMR spectroscopic database

The spectral database is filled in with literature data and data of model carbohydrates structural research. The prediction accuracy strongly depends on how complete the matching part of the spectral database is. The database distributed with the program contains spectral characteristics for about 80 most common residues listed in the tables below.

    Each entry in the spectral database contains the following information for each structural fragment described:
  1. properties of the main residue in the fragment (monomer for the monomeric fragment, substituted residue for the dimeric fragment, residue at the branching point for the trimeric fragment):
  2. properties of the 1st substituent (for di- and trimeric fragments only):
  3. properties of the 2nd substituent (for trimeric fragments only):
base config GLC GAL MAN ALL ALT GUL TAL IDO
ancestors Glcp (174) Galp (505) Manp (128) Allp (2) Altp (3) Gulp (2) Talp (2) Idop (2)
2-amino GlcpN (203)
GlcpN3N (2)
GalpN (148)
GalpN3N (2)
ManpN (75)
ManpN3N (2)
         
6-deoxy Quip (2) Fucp (75) Rhap (526)   6dAltp (6)   6dTalp (6) 6dIdop (2)
6-deoxy, amino QuipN (51)
Quip3N (4)
Quip4N (1)
QuipN4N (2)
FucpN (66)
Fucp3N (2)
Fucp4N (2)
ManpN3N (2)
Rhap3N (1)
Rhap4N (5)
RhapN3N (2)
      6dTalp3N (1)  
hex-uronic acids GlcpA (75) GalpA (74)
GalpAN (2)
ManpA (2)
ManpAN (3)
  AltpA (2)      
hexa-furanoses   Galf (2)
GalfA (2)
    Altf (2)
6dAltf (2)
  Talf (2)
6dTalf (2)
6dIdof (2)
penta-pyranoses Xylp (2)
Sorp (1)
Arap (2) Lycp (2)
Tagp (2)
Ribp (2)
Psyp (2)
Frup (2)      
penta-furanoses Xylf (2)
Sorf (1)
Araf (4) Tagf (1) Ribf (3)
Psyf (2)
Fruf (2)      
6-deoxy-heptoses GlcpH (2) GalfH (2) ManpH (2)
ManfH (2)
AllpH (2)
AllfH (2)
  GulpH (2)   IdopH (2)
IdofH (2)
penta- and hexa-alditols Glco (1)
Xylo (1)
Galo (3)
GaloN (1)
Arao (1)
Mano (1) Ribo (2)
Ribo-1P (3)
       
  The number of the substitution variants described is given in parentheses.

All amino-sugars are described as N-acetylated. As O-acetyl groups are attached to the polymer chain often non-stoichiometrically, so all the residues are described as non-O-acetylated and, therefore, de-O-acetylation has to be done prior to computer analysis by BIOPSEL.

 alditols Gro (9), Gro-1P (14), Eryo (1), Thro (1)
 aminoacids natural aminoacids: Ala, Arg, Asp, AspA, Cys, CysH, GlcN, GluA, Gly, His, iLeu, Leu, Lys, Met, Ser, Thr, Val (17, a dataline for each)
 higher sugars KDO (3), Neu (4), Pse (1), 4eLeg (2), 8eLeg (2), LglyDtal nonulosonic acid (2)
 sugar derived Mur (2), Nos (2), Abe/Col (2), Tyv/Asc (1), Par (1)
 rest alanino-lysine (1), alanino-ethanolamine (1), choline (1),
2-hydroxypriopionic acid (1), 3-oxy-butyrate (1), PEtg (1), PEtN (1)
  The number of the substitution variants described is given in parentheses.
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Last update: 2002      Home