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
474816 2kyd 16980 cing 1-original 7 AMBER unknown


#   C2/C8/C6/C5 pseudo-CSA's for cswap32-45 dimer, values in Hz for 13C=150 MHz
#
#   How to set up the sigma and {i,j,k}csa arrays:
#
#   For C8-H8 (G):    sigma{11,22} =  5.,  74.,  {i,j,k}csa = N7, C8, N9
#   For C8-H8 (A):    sigma{11,22} =  5.,  80.,  {i,j,k}csa = N7, C8, N9
#   For C2-H2 (A):    sigma{11,22} = 89.,  15.,  {i,j,k}csa = H2, C2, N1
#   For C6-H6 (C/U):  sigma{11,22} = -3., 121.,  {i,j,k}csa = C5, C6, C4
#   For C5-H5 (C/U):  sigma{11,22} = 82.,   2.,  {i,j,k}csa = H5, C5, C6
#
#
#  Values are those of Ying et al. JACS 128: 11443 (2006), (Table 1),
#  idealized to diagonal tensors with one principal axis along a local
#  bond direction.
#     (need to relax this limitation)
#
# Program written at UMBC, Dept. of Chemistry by Holly R. Summers, September 9, 2008
# 
 &csa
ncsa=36, cwt=36*0.1,
sigma11=6*5., 10*89., 12*-3., 8*82.,
sigma22=4*74., 2*80., 10*15., 12*121., 8*2.,
sigma12=36*0., sigma13=36*0., sigma23=36*0.,
field=36*150.0, 
jcsa(1)=106, icsa(1)=108, kcsa(1)=105, cobsl(1)= -24.20, cobsu(1)= -24.20, 
jcsa(2)=615, icsa(2)=617, kcsa(2)=614, cobsl(2)= -24.20, cobsu(2)= -24.20, 
jcsa(3)=233, icsa(3)=235, kcsa(3)=232, cobsl(3)= -21.90, cobsu(3)= -21.90, 
jcsa(4)=742, icsa(4)=744, kcsa(4)=741, cobsl(4)= -21.90, cobsu(4)= -21.90, 
jcsa(5)=361, icsa(5)=363, kcsa(5)=360, cobsl(5)= -23.20, cobsu(5)= -23.20, 
jcsa(6)=870, icsa(6)=872, kcsa(6)=869, cobsl(6)= -23.20, cobsu(6)= -23.20, 
jcsa(7)=82, icsa(7)=83, kcsa(7)=81, cobsl(7)= -35.30, cobsu(7)= -35.30, 
jcsa(8)=591, icsa(8)=592, kcsa(8)=590, cobsl(8)= -35.30, cobsu(8)= -35.30, 
jcsa(9)=209, icsa(9)=210, kcsa(9)=208, cobsl(9)= -35.10, cobsu(9)= -35.10, 
jcsa(10)=718, icsa(10)=719, kcsa(10)=717, cobsl(10)= -35.10, cobsu(10)= -35.10, 
jcsa(11)=337, icsa(11)=338, kcsa(11)=336, cobsl(11)= -35.10, cobsu(11)= -35.10, 
jcsa(12)=846, icsa(12)=847, kcsa(12)=845, cobsl(12)= -35.10, cobsu(12)= -35.10, 
jcsa(13)=370, icsa(13)=371, kcsa(13)=369, cobsl(13)= -34.50, cobsu(13)= -34.50, 
jcsa(14)=879, icsa(14)=880, kcsa(14)=878, cobsl(14)= -34.50, cobsu(14)= -34.50, 
jcsa(15)=464, icsa(15)=465, kcsa(15)=463, cobsl(15)= -35.30, cobsu(15)= -35.30, 
jcsa(16)=973, icsa(16)=974, kcsa(16)=972, cobsl(16)= -35.30, cobsu(16)= -35.30, 
jcsa(17)=267, icsa(17)=269, kcsa(17)=271, cobsl(17)= -36.20, cobsu(17)= -36.20, 
jcsa(18)=776, icsa(18)=778, kcsa(18)=780, cobsl(18)= -36.20, cobsu(18)= -36.20, 
jcsa(19)=394, icsa(19)=396, kcsa(19)=398, cobsl(19)= -35.30, cobsu(19)= -35.30, 
jcsa(20)=903, icsa(20)=905, kcsa(20)=907, cobsl(20)= -35.30, cobsu(20)= -35.30, 
jcsa(21)=43, icsa(21)=45, kcsa(21)=47, cobsl(21)= -39.30, cobsu(21)= -39.30, 
jcsa(22)=552, icsa(22)=554, kcsa(22)=556, cobsl(22)= -39.30, cobsu(22)= -39.30, 
jcsa(23)=140, icsa(23)=142, kcsa(23)=144, cobsl(23)= -38.50, cobsu(23)= -38.50, 
jcsa(24)=649, icsa(24)=651, kcsa(24)=653, cobsl(24)= -38.50, cobsu(24)= -38.50, 
jcsa(25)=170, icsa(25)=172, kcsa(25)=174, cobsl(25)= -38.30, cobsu(25)= -38.30, 
jcsa(26)=679, icsa(26)=681, kcsa(26)=683, cobsl(26)= -38.30, cobsu(26)= -38.30, 
jcsa(27)=425, icsa(27)=427, kcsa(27)=429, cobsl(27)= -38.50, cobsu(27)= -38.50, 
jcsa(28)=934, icsa(28)=936, kcsa(28)=938, cobsl(28)= -38.50, cobsu(28)= -38.50, 
jcsa(29)=269, icsa(29)=270, kcsa(29)=267, cobsl(29)= -21.70, cobsu(29)= -21.70, 
jcsa(30)=778, icsa(30)=779, kcsa(30)=776, cobsl(30)= -21.70, cobsu(30)= -21.70, 
jcsa(31)=396, icsa(31)=397, kcsa(31)=394, cobsl(31)= -20.60, cobsu(31)= -20.60, 
jcsa(32)=905, icsa(32)=906, kcsa(32)=903, cobsl(32)= -20.60, cobsu(32)= -20.60, 
jcsa(33)=142, icsa(33)=143, kcsa(33)=140, cobsl(33)= -24.30, cobsu(33)= -24.30, 
jcsa(34)=651, icsa(34)=652, kcsa(34)=649, cobsl(34)= -24.30, cobsu(34)= -24.30, 
jcsa(35)=172, icsa(35)=173, kcsa(35)=170, cobsl(35)= -22.50, cobsu(35)= -22.50, 
jcsa(36)=681, icsa(36)=682, kcsa(36)=679, cobsl(36)= -22.50, cobsu(36)= -22.50, 
 &endREMARK                                                              


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