NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)
image mrblock_id pdb_id bmrb_id cing stage position program type
620063 5uhu 26750 cing 1-original 4 AMBER dipolar coupling 

# Restraints file 4: paraFeRestraint.dist
#   rk3 changed from 36.0 to 1.0 for RDC optimizations
#    394  HEM FE      408  MIV H04 (vinyl)           13.9
 &rst
  ixpk= 0, nxpk= 0, iat= 6193, 6331, r1= 1.30, r2= 13.8, r3= 13.9, r4= 14.0, 
      rk2=0.0, rk3=1.0, ir6=1, ialtd=0, &end
#
#    394  HEM FE      408  MIV H03 (vinyl anti)           13.9
 &rst
  ixpk= 0, nxpk= 0, iat= 6193, 6330, r1= 1.30, r2= 13.8, r3= 13.9, r4= 14.0, 
      rk2=0.0, rk3=1.0, ir6=1, ialtd=0, &end
      #
#    394  HEM FE      408  MIV H50 (methoxy)      14.3
 &rst
  ixpk= 0, nxpk= 0, iat= 6193, 6377, r1= 1.30, r2= 14.0, r3= 14.3, r4= 14.6,  &end
#
#  394  HEM FE      408  MIV H06 (vinyl adj. c=o)           14.4
 &rst
  ixpk= 0, nxpk= 0, iat= 6193, 6333, r1= 1.30, r2= 14.3, r3= 14.4, r4= 14.5,  &end
#
#    394  HEM FE      408  MIV H32 (CH-OCH3)           14.1
 &rst
  ixpk= 0, nxpk= 0, iat= 6193, 6359, r1= 1.30, r2= 14.0, r3= 14.1, r4= 14.2,  &end
#
#    394  HEM FE      408  MIV H02 (vinyl next to hydroxylation)           14.4
 &rst
  ixpk= 0, nxpk= 0, iat= 6193, 6329, r1= 1.30, r2= 14.3, r3= 14.4, r4= 14.5,  &end
#
#     394  HEM FE      408  MIV H29 (hydroxylation site)           13.8
 &rst
  ixpk= 0, nxpk= 0, iat=  6193, 6356, r1= 1.30, r2= 13.7, r3= 13.8, r4= 13.9,  &end
#
#    394  HEM FE      408  MIV H25  (ester adj)          13.9
 &rst
  ixpk= 0, nxpk= 0, iat= 6193, 6352, r1= 1.30, r2= 13.8, r3= 13.9, r4= 14.0,  &end
#
#    394  HEM FE      408  MIV H31 (O-CH-O)           13.8
 &rst
  ixpk= 0, nxpk= 0, iat= 6193, 6358, r1= 1.30, r2= 13.7, r3= 13.8, r4= 13.9,  &end
#
#    394  HEM FE      408  MIV H24 (vinyl b- to ester)           14.0
 &rst
  ixpk= 0, nxpk= 0, iat= 6193, 6351, r1= 1.30, r2= 13.9, r3= 14.0, r4= 14.1,  &end
#
#    394  HEM FE      408  MIV H30   (methylene next to hydr. site)        13.5
 &rst
  ixpk= 0, nxpk= 0, iat= 6193, 6357, r1= 1.30, r2= 13.4, r3= 13.5, r4= 13.6,  &end
#
#    394  HEM FE      408  MIV H49 (methylene next to hydr. site)           13.5
 &rst
  ixpk= 0, nxpk= 0, iat= 6193, 6376, r1= 1.30, r2= 13.4, r3= 13.5, r4= 13.6,  &end
#
#    394  HEM FE      409  MIV H21 (desosamine methyl)         15.7
 &rst
  ixpk= 0, nxpk= 0, iat= 6193, 6348, r1= 1.30, r2= 15.6, r3= 15.7, r4= 15.8,  &end
#
#    394  HEM FE      409  MIV H57  (desosamine methyl)        15.7
 &rst
  ixpk= 0, nxpk= 0, iat= 6193, 6384, r1= 1.30, r2= 15.6, r3= 15.7, r4= 15.8,  &end
#
#    394  HEM FE      410  MIV H51 (mycinose 2-och3)          13.7
 &rst
  ixpk= 0, nxpk= 0, iat= 6193, 6378, r1= 1.30, r2= 13.7, r3= 13.8, r4= 13.9,  &end
#
#    394  HEM FE      410  MIV H52  (mycinose 1 methyl)         15.5
 &rst
  ixpk= 0, nxpk= 0, iat= 6193, 6379, r1= 1.30, r2= 15.4, r3= 15.5, r4= 15.6,  &end
#
#    394  HEM FE      410  MIV H07 (C=O adj. methine)           14.2
 &rst
  ixpk= 0, nxpk= 0, iat= 6193, 6334, r1= 1.30, r2= 14.1, r3= 14.2, r4= 14.3,  &end
#
#    394  HEM FE      410  MIV H22  (CH=CH-CH (CH3))         14.9
 &rst
  ixpk= 0, nxpk= 0, iat= 6193, 6349, r1= 1.30, r2= 14.8, r3= 14.9, r4= 15.0,  &end
#
#    394  HEM FE      410  MIV H48 (ethyl methyl)           14.2
 &rst
  ixpk= 0, nxpk= 0, iat= 6193, 6375, r1= 1.30, r2= 14.1, r3= 14.2, r4= 14.3,  &end
#
#    394  HEM FE      410  MIV H59 (ethyl methyl)           14.2
 &rst
  ixpk= 0, nxpk= 0, iat= 6193, 6386, r1= 1.30, r2= 14.1, r3= 14.2, r4= 14.3,  &end
#
#    394  HEM FE      410  MIV H37 (myc CH ad to acetal)          14.1
 &rst
  ixpk= 0, nxpk= 0, iat= 6193, 6364, r1= 1.30, r2= 14.0, r3= 14.1, r4= 14.2,  &end
#
#    394  HEM FE      410  MIV H36 (myc CH ad to hydroxyl)          14.1
 &rst
  ixpk= 0, nxpk= 0, iat= 6193, 6363, r1= 1.30, r2= 14.0, r3= 14.1, r4= 14.2,  &end
#

Please acknowledge these references in publications where the data from this site have been utilized.

Contact the webmaster for help, if required. Friday, April 26, 2024 9:56:43 AM GMT (wattos1)