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 |
|
|
13435 |
1uqg   |
cing | 1-original | 2 | AMBER | dihedral angle |
# sugar torsion from J-value (modified Karplus Equation) error +-0.5Hz
# JrMM derived sugar torsion, range +-2.5 degrees, ext. 10 degrees
# sequence: d(CGCGCG)2
# sugar torsion C1,C7 , rk2, rk3 = 5 x kdist (10) = 50
&rst iat=6,8,9,25,r1=-34.0,r2=-24.0,r3=-19.0,r4=-9.0,rk2=50,rk3=50,&end
&rst iat=8,9,25,23,r1=21.9,r2=31.9,r3=36.9,r4=46.9,&end
&rst iat=9,25,23,6,r1=-45.6,r2=-35.6,r3=-30.6,r4=-20.6,&end
&rst iat=25,23,6,8,r1=9.7,r2=19.7,r3=24.7,r4=34.7,&end
&rst iat=23,6,8,9,r1=-13.1,r2=-3.1,r3=1.9,r4=11.9,&end
#
&rst iat=194,196,197,213,r1=-34.0,r2=-24.0,r3=-19.0,r4=-9.0,&end
&rst iat=196,197,213,211,r1=21.9,r2=31.9,r3=36.9,r4=46.9,&end
&rst iat=197,213,211,194,r1=-45.6,r2=-35.6,r3=-30.6,r4=-20.6,&end
&rst iat=213,211,194,196,r1=9.7,r2=19.7,r3=24.7,r4=34.7,&end
&rst iat=211,194,196,197,r1=-13.1,r2=-3.1,r3=1.9,r4=11.9,&end
# sugar torsion G2,G8
&rst iat=36,38,39,58,r1=-27.7,r2=-17.7,r3=-12.7,r4=-2.7,&end
&rst iat=38,39,58,56,r1=18.1,r2=28.1,r3=33.1,r4=43.1,&end
&rst iat=39,58,56,36,r1=-45.4,r2=-35.4,r3=-30.4,r4=-20.4,&end
&rst iat=58,56,36,38,r1=13.3,r2=23.3,r3=28.3,r4=38.3,&end
&rst iat=56,36,38,39,r1=-19.4,r2=-9.4,r3=-4.4,r4=5.6,&end
#
&rst iat=224,226,227,246,r1=-27.7,r2=-17.7,r3=-12.7,r4=-2.7,&end
&rst iat=226,227,246,244,r1=18.1,r2=28.1,r3=33.1,r4=43.1,&end
&rst iat=227,246,244,224,r1=-45.4,r2=-35.4,r3=-30.4,r4=-20.4,&end
&rst iat=246,244,224,226,r1=13.3,r2=23.3,r3=28.3,r4=38.3,&end
&rst iat=244,224,226,227,r1=-19.4,r2=-9.4,r3=-4.4,r4=5.6,&end
# sugar torsion C3,C9
&rst iat=69,71,72,88,r1=-31.9,r2=-21.9,r3=-16.9,r4=-6.9,&end
&rst iat=71,72,88,86,r1=20.4,r2=30.4,r3=35.4,r4=45.4,&end
&rst iat=72,88,86,69,r1=-45.1,r2=-35.1,r3=-30.1,r4=-20.1,&end
&rst iat=88,86,69,71,r1=10.4,r2=20.4,r3=25.4,r4=35.4,&end
&rst iat=86,69,71,72,r1=-14.8,r2=-4.8,r3=0.2,r4=10.2,&end
#
&rst iat=257,259,260,276,r1=-31.9,r2=-21.9,r3=-16.9,r4=-6.9,&end
&rst iat=259,260,276,274,r1=20.4,r2=30.4,r3=35.4,r4=45.4,&end
&rst iat=260,276,274,257,r1=-45.1,r2=-35.1,r3=-30.1,r4=-20.1,&end
&rst iat=276,274,257,259,r1=10.4,r2=20.4,r3=25.4,r4=35.4,&end
&rst iat=274,257,259,260,r1=-14.8,r2=-4.8,r3=0.2,r4=10.2,&end
# sugar torsion G4,G10
&rst iat=99,101,102,121,r1=-36.6,r2=-26.6,r3=-21.6,r4=-11.6,&end
&rst iat=101,102,121,119,r1=24.4,r2=34.4,r3=39.4,r4=49.4,&end
&rst iat=102,121,119,99,r1=-46.8,r2=-36.8,r3=-31.8,r4=-21.8,&end
&rst iat=121,119,99,101,r1=9.5,r2=19.5,r3=24.5,r4=34.5,&end
&rst iat=119,99,101,102,r1=-11.4,r2=-1.4,r3=3.6,r4=13.6,&end
#
&rst iat=287,289,290,309,r1=-36.6,r2=-26.6,r3=-21.6,r4=-11.6,&end
&rst iat=289,290,309,307,r1=24.4,r2=34.4,r3=39.4,r4=49.4,&end
&rst iat=290,309,307,287,r1=-46.8,r2=-36.8,r3=-31.8,r4=-21.8,&end
&rst iat=309,307,287,289,r1=9.5,r2=19.5,r3=24.5,r4=34.5,&end
&rst iat=307,287,289,290,r1=-11.4,r2=-1.4,r3=3.6,r4=13.6,&end
# sugar torsion C5,C11
&rst iat=132,134,135,151,r1=-28.4,r2=-18.4,r3=-13.4,r4=-3.4,&end
&rst iat=134,135,151,149,r1=17.9,r2=27.9,r3=32.9,r4=42.9,&end
&rst iat=135,151,149,132,r1=-44.5,r2=-34.5,r3=-29.5,r4=-19.5,&end
&rst iat=151,149,132,134,r1=11.7,r2=21.7,r3=26.7,r4=36.7,&end
&rst iat=149,132,134,135,r1=-17.9,r2=-7.9,r3=-2.9,r4=7.1,&end
#
&rst iat=320,322,323,339,r1=-28.4,r2=-18.4,r3=-13.4,r4=-3.4,&end
&rst iat=322,323,339,337,r1=17.9,r2=27.9,r3=32.9,r4=42.9,&end
&rst iat=323,339,337,320,r1=-44.5,r2=-34.5,r3=-29.5,r4=-19.5,&end
&rst iat=339,337,320,322,r1=11.7,r2=21.7,r3=26.7,r4=36.7,&end
&rst iat=337,320,322,323,r1=-17.9,r2=-7.9,r3=-2.9,r4=7.1,&end
# sugar torsion G6,G12
&rst iat=162,164,165,184,r1=-25.7,r2=-15.7,r3=-10.7,r4=-0.7,&end
&rst iat=164,165,184,182,r1=16.7,r2=26.7,r3=31.7,r4=41.7,&end
&rst iat=165,184,182,162,r1=-45.1,r2=-35.1,r3=-30.1,r4=-20.1,&end
&rst iat=184,182,162,164,r1=14.1,r2=24.1,r3=29.1,r4=39.1,&end
&rst iat=182,162,164,165,r1=-21.1,r2=-11.1,r3=-6.1,r4=3.9,&end
#
&rst iat=350,352,353,372,r1=-25.7,r2=-15.7,r3=-10.7,r4=-0.7,&end
&rst iat=352,353,372,370,r1=16.7,r2=26.7,r3=31.7,r4=41.7,&end
&rst iat=353,372,370,350,r1=-45.1,r2=-35.1,r3=-30.1,r4=-20.1,&end
&rst iat=372,370,350,352,r1=14.1,r2=24.1,r3=29.1,r4=39.1,&end
&rst iat=370,350,352,353,r1=-21.1,r2=-11.1,r3=-6.1,r4=3.9,&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=17,361,-1,-1,iresid=0,r1=0,r2=2.81,r3=3.01,r4=3.31,
rk2=5,rk3=5,&end
&rst iat=20,362,r1=0,r2=2.85,r3=3.05,r4=3.35,&end
&rst iat=22,365,r1=0,r2=2.76,r3=2.96,r4=3.26,&end
# H-bond distance G2-C11
&rst iat=47,331,-1,-1,r1=0,r2=2.81,r3=3.01,r4=3.31,&end
&rst iat=48,334,-1,-1,r1=0,r2=2.85,r3=3.05,r4=3.35,&end
&rst iat=51,336,-1,-1,r1=0,r2=2.76,r3=2.96,r4=3.26,&end
# H-bond distance C3-G10
&rst iat=80,298,-1,-1,r1=0,r2=2.81,r3=3.01,r4=3.31,&end
&rst iat=83,299,-1,-1,r1=0,r2=2.85,r3=3.05,r4=3.35,&end
&rst iat=85,302,-1,-1,r1=0,r2=2.76,r3=2.96,r4=3.26,&end
# H-bond distance G4-C9
&rst iat=110,268,-1,-1,r1=0,r2=2.81,r3=3.01,r4=3.31,&end
&rst iat=111,271,-1,-1,r1=0,r2=2.85,r3=3.05,r4=3.35,&end
&rst iat=114,273,-1,-1,r1=0,r2=2.76,r3=2.96,r4=3.26,&end
# H-bond distance C5-G8
&rst iat=143,235,-1,-1,r1=0,r2=2.81,r3=3.01,r4=3.31,&end
&rst iat=146,236,-1,-1,r1=0,r2=2.85,r3=3.05,r4=3.35,&end
&rst iat=148,239,-1,-1,r1=0,r2=2.76,r3=2.96,r4=3.26,&end
# H-bond distance G6-C7
&rst iat=173,205,-1,-1,r1=0,r2=2.81,r3=3.01,r4=3.31,&end
&rst iat=174,208,-1,-1,r1=0,r2=2.85,r3=3.05,r4=3.35,&end
&rst iat=177,210,-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=17,18,361,-1,iresid=0,r1=150,r2=170,r3=190,r4=210,
rk2=5,rk3=5,&end
&rst iat=20,363,362,-1,r2=170,r3=190,&end
&rst iat=22,366,365,-1,r2=170,r3=190,&end
# H-bond angle G2-C11
&rst iat=47,332,331,-1,r2=170,r3=190,&end
&rst iat=48,49,334,-1,r2=170,r3=190,&end
&rst iat=51,52,336,-1,r2=170,r3=190,&end
# H-bond angle C3-G10
&rst iat=80,81,298,-1,r2=170,r3=190,&end
&rst iat=83,300,299,-1,r2=170,r3=190,&end
&rst iat=85,303,302,-1,r2=170,r3=190,&end
# H-bond angle G4-C9
&rst iat=110,269,268,-1,r2=170,r3=190,&end
&rst iat=111,112,271,-1,r2=170,r3=190,&end
&rst iat=114,115,273,-1,r2=170,r3=190,&end
# H-bond angle C5-G8
&rst iat=143,144,235,-1,r2=170,r3=190,&end
&rst iat=146,237,236,-1,r2=170,r3=190,&end
&rst iat=148,240,239,-1,r2=170,r3=190,&end
# H-bond angle G6-C7
&rst iat=173,206,205,-1,r2=170,r3=190,&end
&rst iat=174,175,208,-1,r2=170,r3=190,&end
&rst iat=177,178,210,-1,r2=170,r3=190,&end
# backbone torsion; belta and epsilon (can be determined from HSQC expt.)
# the following torsion angles are in the order of:
# C4'-C5'-O5'-P (beta); C4'-C3'-O3'-P(n+1) (epsilon); H3'-C3'-O3'-P(n+1)
# +/- 2.5 Hz => +/- 2.5 deg. extending 10 deg. at each side.
## sequence: d(CGCGCG)2
# from C1 and C7 =================================================
&rst iat=6,23,28,29,r1=-168.8,r2=-158.8,r3=-153.8,r4=-143.8,
rk2=50,rk3=50,&end
&rst iat=194,211,216,217,r1=-168.8,r2=-158.8,r3=-153.8,r4=-143.8,&end
&rst iat=24,23,28,29,r1=-49.4,r2=-39.4,r3=-34.4,r4=-24.4,&end
&rst iat=212,211,216,217,r1=-49.4,r2=-39.4,r3=-34.4,r4=-24.4,&end
# from G2 and G8 =================================================
&rst iat=29,32,33,36,r1=139.7,r2=149.7,r3=154.7,r4=164.7,
rk2=50,rk3=50,&end
&rst iat=36,56,61,62,r1=-164.7,r2=-154.7,r3=-149.7,r4=-139.7,
rk2=50,rk3=50,&end
&rst iat=57,56,61,62,r1=-44.7,r2=-34.7,r3=-29.7,r4=-19.7,&end
&rst iat=217,220,221,224,r1=139.7,r2=149.7,r3=154.7,r4=164.7,
rk2=50,rk3=50,&end
&rst iat=224,244,249,250,r1=-164.7,r2=-154.7,r3=-149.7,r4=-139.7,
rk2=50,rk3=50,&end
&rst iat=245,244,249,250,r1=-44.7,r2=-34.7,r3=-29.7,r4=-19.7,&end
# from G3 and G9 =================================================
&rst iat=62,65,66,69,r1=-186.3,r2=-176.3,r3=-171.3,r4=-161.3,
rk2=50,rk3=50,&end
&rst iat=69,86,91,92,r1=-186.3,r2=-176.3,r3=-171.3,r4=-161.3,
rk2=50,rk3=50,&end
&rst iat=87,86,91,92,r1=-64.2,r2=-54.2,r3=-49.2,r4=-39.2,&end
&rst iat=250,253,254,257,r1=-186.3,r2=-176.3,r3=-171.3,r4=-161.3,
rk2=50,rk3=50,&end
&rst iat=257,274,279,280,r1=-186.3,r2=-176.3,r3=-171.3,r4=-161.3,
rk2=50,rk3=50,&end
&rst iat=275,274,279,280,r1=-64.2,r2=-54.2,r3=-49.2,r4=-39.2,&end
# from C4 and C10 =================================================
&rst iat=92,95,96,99,r1=-163.9,r2=-153.9,r3=-148.9,r4=-138.9,
rk2=50,rk3=50,&end
&rst iat=99,119,124,125,r1=-163.9,r2=-153.9,r3=-148.9,r4=-138.9,
rk2=50,rk3=50,&end
&rst iat=120,119,124,125,r1=-43.9,r2=-33.9,r3=-28.9,r4=-18.9,&end
&rst iat=280,283,284,287,r1=-163.9,r2=-153.9,r3=-148.9,r4=-138.9,
rk2=50,rk3=50,&end
&rst iat=287,307,312,313,r1=-163.9,r2=-153.9,r3=-148.9,r4=-138.9,
rk2=50,rk3=50,&end
&rst iat=308,307,312,313,r1=-43.9,r2=-33.9,r3=-28.9,r4=-18.9,&end
# from C5 and C11 =================================================
&rst iat=125,128,129,132,r1=148.7,r2=158.7,r3=163.7,r4=173.7,
rk2=50,rk3=50,&end
&rst iat=132,149,154,155,r1=-173.7,r2=-163.7,r3=-158.7,r4=-148.7,
rk2=50,rk3=50,&end
&rst iat=150,149,154,155,r1=-54.1,r2=-44.1,r3=-39.1,r4=-29.1,&end
&rst iat=313,316,317,320,r1=148.7,r2=158.7,r3=163.7,r4=173.7,
rk2=50,rk3=50,&end
&rst iat=320,337,342,343,r1=-173.7,r2=-163.7,r3=-158.7,r4=-148.7,
rk2=50,rk3=50,&end
&rst iat=338,337,342,343,r1=-54.1,r2=-44.1,r3=-39.1,r4=-29.1,&end
# from G6 and G12 ==================================================
&rst iat=155,158,159,162,r1=-169.7,r2=-159.7,r3=-154.7,r4=-144.7,
rk2=50,rk3=50,&end
&rst iat=343,346,347,350,r1=-169.7,r2=-159.7,r3=-154.7,r4=-144.7,
rk2=50,rk3=50,&end
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