NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | position | program | type |
|
|
13426 |
1uqe   |
cing | 1-original | 3 | AMBER | dihedral angle |
# sugar torsion from J-value (modified Karplus Equation) error +-0.5Hz
# JrMM derived sugar torsion, range +-5 degrees, ext. 10 degrees
# sugar torsion C1,C7 , rk2, rk3 = 5 x kdist (10) = 50
&rst iat=6,8,9,25,r1=-26.6,r2=-16.6,r3=-11.6,r4=-1.6,rk2=50,rk3=50,&end
&rst iat=8,9,25,23,r1=16.6,r2=26.6,r3=31.6,r4=41.6,&end
&rst iat=9,25,23,6,r1=-44.1,r2=-34.1,r3=-29.1,r4=-19.1,&end
&rst iat=25,23,6,8,r1=12.5,r2=22.5,r3=27.5,r4=37.5,&end
&rst iat=23,6,8,9,r1=-19.5,r2=-9.5,r3=-4.5,r4=5.5,&end
#
&rst iat=195,197,198,214,r1=-26.6,r2=-16.6,r3=-11.6,r4=-1.6,&end
&rst iat=197,198,214,212,r1=16.6,r2=26.6,r3=31.6,r4=41.6,&end
&rst iat=198,214,212,195,r1=-44.1,r2=-34.1,r3=-29.1,r4=-19.1,&end
&rst iat=214,212,195,197,r1=12.5,r2=22.5,r3=27.5,r4=37.5,&end
&rst iat=212,195,197,198,r1=-19.5,r2=-9.5,r3=-4.5,r4=5.5,&end
# sugar torsion G2,G8
&rst iat=36,38,39,58,r1=-31.3,r2=-21.3,r3=-16.3,r4=-6.3,&end
&rst iat=38,39,58,56,r1=20.7,r2=30.7,r3=35.7,r4=45.7,&end
&rst iat=39,58,56,36,r1=-46.0,r2=-36.0,r3=-31.0,r4=-21.0,&end
&rst iat=58,56,36,38,r1=11.9,r2=21.9,r3=26.9,r4=36.9,&end
&rst iat=56,36,38,39,r1=-16.2,r2=-6.2,r3=-1.2,r4=8.8,&end
#
&rst iat=225,227,228,247,r1=-31.3,r2=-21.3,r3=-16.3,r4=-6.3,&end
&rst iat=227,228,247,245,r1=20.7,r2=30.7,r3=35.7,r4=45.7,&end
&rst iat=228,247,245,225,r1=-46.0,r2=-36.0,r3=-31.0,r4=-21.0,&end
&rst iat=247,245,225,227,r1=11.9,r2=21.9,r3=26.9,r4=36.9,&end
&rst iat=245,225,227,228,r1=-16.2,r2=-6.2,r3=-1.2,r4=8.8,&end
# sugar torsion T3,T9
&rst iat=69,71,72,90,r1=-33.4,r2=-23.4,r3=-18.4,r4=-8.4,&end
&rst iat=71,72,90,88,r1=21.3,r2=31.3,r3=36.3,r4=46.3,&end
&rst iat=72,90,88,69,r1=-45.2,r2=-35.2,r3=-30.2,r4=-20.2,&end
&rst iat=90,88,69,71,r1=9.6,r2=19.6,r3=24.6,r4=34.6,&end
&rst iat=88,69,71,72,r1=-13.4,r2=-3.4,r3=1.6,r4=11.6,&end
#
&rst iat=258,260,261,279,r1=-33.4,r2=-23.4,r3=-18.4,r4=-8.4,&end
&rst iat=260,261,279,277,r1=21.3,r2=31.3,r3=36.3,r4=46.3,&end
&rst iat=261,279,277,258,r1=-45.2,r2=-35.2,r3=-30.2,r4=-20.2,&end
&rst iat=279,277,258,260,r1=9.6,r2=19.6,r3=24.6,r4=34.6,&end
&rst iat=277,258,260,261,r1=-13.4,r2=-3.4,r3=1.6,r4=11.6,&end
# sugar torsion A4,A10
&rst iat=101,103,104,122,r1=-33.0,r2=-23.0,r3=-18.0,r4=-8.0,&end
&rst iat=103,104,122,120,r1=22.0,r2=32.0,r3=37.0,r4=47.0,&end
&rst iat=104,122,120,101,r1=-46.6,r2=-36.6,r3=-31.6,r4=-21.6,&end
&rst iat=122,120,101,103,r1=11.4,r2=21.4,r3=26.4,r4=36.4,&end
&rst iat=120,101,103,104,r1=-14.9,r2=-4.9,r3=0.1,r4=11.1,&end
#
&rst iat=290,292,293,311,r1=-33.0,r2=-23.0,r3=-18.0,r4=-8.0,&end
&rst iat=292,293,311,309,r1=22.0,r2=32.0,r3=37.0,r4=47.0,&end
&rst iat=293,311,309,290,r1=-46.6,r2=-36.6,r3=-31.6,r4=-21.6,&end
&rst iat=311,309,290,292,r1=11.4,r2=21.4,r3=26.4,r4=36.4,&end
&rst iat=309,290,292,293,r1=-14.9,r2=-4.9,r3=0.1,r4=11.1,&end
# sugar torsion C5,C11
&rst iat=133,135,136,152,r1=-35.4,r2=-25.4,r3=-20.4,r4=-10.4,&end
&rst iat=135,136,152,150,r1=23.0,r2=33.0,r3=38.0,r4=48.0,&end
&rst iat=136,152,150,133,r1=-46.0,r2=-36.0,r3=-31.0,r4=-21.0,&end
&rst iat=152,150,133,135,r1=9.2,r2=19.2,r3=24.2,r4=34.2,&end
&rst iat=150,133,135,136,r1=-12.0,r2=-2.0,r3=3.0,r4=13.0,&end
#
&rst iat=322,324,325,341,r1=-35.4,r2=-25.4,r3=-20.4,r4=-10.4,&end
&rst iat=324,325,341,339,r1=23.0,r2=33.0,r3=38.0,r4=48.0,&end
&rst iat=325,341,339,322,r1=-46.0,r2=-36.0,r3=-31.0,r4=-21.0,&end
&rst iat=341,339,322,324,r1=9.2,r2=19.2,r3=24.2,r4=34.2,&end
&rst iat=339,322,324,325,r1=-12.0,r2=-2.0,r3=3.0,r4=13.0,&end
# sugar torsion G6,G12
&rst iat=163,165,166,185,r1=-27.7,r2=-17.7,r3=-12.7,r4=-2.7,&end
&rst iat=165,166,185,183,r1=18.1,r2=28.1,r3=33.1,r4=43.1,&end
&rst iat=166,185,183,163,r1=-45.4,r2=-35.4,r3=-30.4,r4=-20.4,&end
&rst iat=185,183,163,165,r1=13.3,r2=23.3,r3=28.3,r4=38.3,&end
&rst iat=183,163,165,166,r1=-19.4,r2=-9.4,r3=-4.4,r4=5.6,&end
#
&rst iat=352,354,355,374,r1=-27.7,r2=-17.7,r3=-12.7,r4=-2.7,&end
&rst iat=354,355,374,372,r1=18.1,r2=28.1,r3=33.1,r4=43.1,&end
&rst iat=355,374,372,352,r1=-45.4,r2=-35.4,r3=-30.4,r4=-20.4,&end
&rst iat=374,372,352,354,r1=13.3,r2=23.3,r3=28.3,r4=38.3,&end
&rst iat=372,352,354,355,r1=-19.4,r2=-9.4,r3=-4.4,r4=5.6,&end
# r1=0, r4=r3+0.3; ref.: James (1994) Biochemistry 33, 354
# H-bond distance C1-G12, rk2, rk3 = 50% of kdist (10) = 5
&rst iat=17,363,-1,-1,iresid=0,r1=0,r2=2.81,r3=3.01,r4=3.31,
rk2=5,rk3=5,&end
&rst iat=20,364,r1=0,r2=2.85,r3=3.05,r4=3.35,&end
&rst iat=22,367,r1=0,r2=2.76,r3=2.96,r4=3.26,&end
# H-bond distance G2-C11
&rst iat=47,333,-1,-1,r1=0,r2=2.81,r3=3.01,r4=3.31,&end
&rst iat=48,336,-1,-1,r1=0,r2=2.85,r3=3.05,r4=3.35,&end
&rst iat=51,338,-1,-1,r1=0,r2=2.76,r3=2.96,r4=3.26,&end
# H-bond distance T3-A10
&rst iat=84,304,-1,-1,r1=0,r2=2.72,r3=2.92,r4=3.22,&end
&rst iat=83,301,-1,-1,r1=0,r2=2.85,r3=3.05,r4=3.35,&end
# H-bond distance A4-T9
&rst iat=115,273,-1,-1,r1=0,r2=2.72,r3=2.92,r4=3.22,&end
&rst iat=112,272,-1,-1,r1=0,r2=2.85,r3=3.05,r4=3.35,&end
# H-bond distance C5-G8
&rst iat=144,236,-1,-1,r1=0,r2=2.81,r3=3.01,r4=3.31,&end
&rst iat=147,237,-1,-1,r1=0,r2=2.85,r3=3.05,r4=3.35,&end
&rst iat=149,240,-1,-1,r1=0,r2=2.76,r3=2.96,r4=3.26,&end
# H-bond distance G6-C7
&rst iat=174,206,-1,-1,r1=0,r2=2.81,r3=3.01,r4=3.31,&end
&rst iat=175,209,-1,-1,r1=0,r2=2.85,r3=3.05,r4=3.35,&end
&rst iat=178,211,-1,-1,r1=0,r2=2.76,r3=2.96,r4=3.26,&end
# assume 'with parabolic regions continuing on either side for 20 degree'
# means r1=r2-20, r4=r3+20, rk2, rk3 = 50 % of kdist (10) = 5
# H-bond angle C1-G12
&rst iat=17,18,363,-1,iresid=0,r1=150,r2=170,r3=190,r4=210,
rk2=5,rk3=5,&end
&rst iat=20,365,364,-1,r2=170,r3=190,&end
&rst iat=22,368,367,-1,r2=170,r3=190,&end
# H-bond angle G2-C11
&rst iat=47,334,333,-1,r2=170,r3=190,&end
&rst iat=48,49,336,-1,r2=170,r3=190,&end
&rst iat=51,52,338,-1,r2=170,r3=190,&end
# H-bond angle T3-A10
&rst iat=84,85,304,-1,r2=170,r3=190,&end
&rst iat=83,302,301,-1,r2=170,r3=190,&end
# H-bond angle A4-T9
&rst iat=115,274,273,-1,r2=170,r3=190,&end
&rst iat=112,113,272,-1,r2=170,r3=190,&end
# H-bond angle C5-G8
&rst iat=144,145,236,-1,r2=170,r3=190,&end
&rst iat=147,238,237,-1,r2=170,r3=190,&end
&rst iat=149,241,240,-1,r2=170,r3=190,&end
# H-bond angle G6-C7
&rst iat=174,207,206,-1,r2=170,r3=190,&end
&rst iat=175,176,209,-1,r2=170,r3=190,&end
&rst iat=178,179,211,-1,r2=170,r3=190,&end
# backbone torsion; belta and epsilon (can be determined from HSQC expt.)
# C4'-C5'-O5'-P; C4'-C3'-O3'-Pn+1; H3'-C3'-O3'-Pn+1
#
# from C1 and C7; C3'
&rst iat=24,23,28,29,r1=-48.5,r2=-38.5,r3=-33.5,r4=-23.5,
rk2=50,rk3=50,&end
&rst iat=6,23,28,29,r1=-171.7,r2=-161.7,r3=-156.7,r4=-146.7,&end
&rst iat=213,212,217,218,r1=-48.5,r2=-38.5,r3=-33.5,r4=-23.5,&end
&rst iat=195,212,217,218,r1=-171.7,r2=-161.7,r3=-156.7,r4=-146.7,&end
#
# from G2 and G8; C4' and C3'
&rst iat=29,32,33,36,r1=-192.5,r2=-182.5,r3=-177.5,r4=-167.5,&end
&rst iat=36,56,61,62,r1=-192.5,r2=-182.5,r3=-177.5,r4=-167.5,&end
&rst iat=57,56,61,62,r1=-73.4,r2=-63.4,r3=-58.4,r4=-48.4,&end
&rst iat=218,221,222,225,r1=-192.5,r2=-182.5,r3=-177.5,r4=-167.5,&end
&rst iat=225,245,250,251,r1=-192.5,r2=-182.5,r3=-177.5,r4=-167.5,&end
&rst iat=246,245,250,251,r1=-73.4,r2=-63.4,r3=-58.4,r4=-48.4,&end
#
# from T3 and T9; C4' and C3'
&rst iat=62,65,66,69,r1=151.0,r2=161.0,r3=166.0,r4=176.0,&end
&rst iat=69,88,93,94,r1=-176.0,r2=-166.0,r3=-161.0,r4=-151.0,&end
&rst iat=89,88,93,94,r1=-58.2,r2=-48.2,r3=-43.2,r4=-33.2,&end
&rst iat=251,254,255,258,r1=151.0,r2=161.0,r3=166.0,r4=176.0,&end
&rst iat=258,277,282,283,r1=-176.0,r2=-166.0,r3=-161.0,r4=-151.0,&end
&rst iat=278,277,282,283,r1=-58.2,r2=-48.2,r3=-43.2,r4=-33.2,&end
#
# from A4 and A10; C4' and C3'
&rst iat=94,97,98,101,r1=-192.5,r2=-182.5,r3=-177.5,r4=-167.5,&end
&rst iat=101,120,125,126,r1=-192.5,r2=-182.5,r3=-177.5,r4=-167.5,&end
&rst iat=121,120,125,126,r1=-72.3,r2=-62.3,r3=-57.3,r4=-47.3,&end
&rst iat=283,286,287,290,r1=-192.5,r2=-182.5,r3=-177.5,r4=-167.5,&end
&rst iat=290,309,314,315,r1=-192.5,r2=-182.5,r3=-177.5,r4=-167.5,&end
&rst iat=310,309,314,315,r1=-72.3,r2=-62.3,r3=-57.3,r4=-47.3,&end
#
# from C5 and C11; C4' and C3'
&rst iat=126,129,130,133,r1=161.3,r2=171.3,r3=176.3,r4=186.3,
rk2=50,rk3=50,&end
&rst iat=133,150,155,156,r1=-186.3,r2=-176.3,r3=-171.3,r4=-161.3,
rk2=50,rk3=50,&end
&rst iat=151,150,155,156,r1=-61.5,r2=-51.5,r3=-46.5,r4=-36.5,&end
&rst iat=315,318,319,322,r1=161.3,r2=171.3,r3=176.3,r4=186.3,
rk2=50,rk3=50,&end
&rst iat=322,339,344,345,r1=-186.3,r2=-176.3,r3=-171.3,r4=-161.3,
rk2=50,rk3=50,&end
&rst iat=340,339,344,345,r1=-61.5,r2=-51.5,r3=-46.5,r4=-36.5,&end
#
# from G6 and G12; C4'
&rst iat=156,159,160,163,r1=-171.6,r2=-161.1,r3=-156.6,r4=-146.6,
rk2=50,rk3=50,&end
&rst iat=345,348,349,352,r1=-171.6,r2=-161.1,r3=-156.6,r4=-146.6,
rk2=50,rk3=50,&end
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