NMR Restraints Grid

Result table
(Save to zip file containing files for each block)

image mrblock_id pdb_id cing stage position program type

13412 1uqc 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(CACGTG)2
# sugar torsion C1,C7 , rk2, rk3 = 5 x kdist (10) = 50
 &rst  iat=6,8,9,25,r1=-31.3,r2=-21.3,r3=-16.3,r4=-6.3,rk2=50,rk3=50,&end
 &rst  iat=8,9,25,23,r1=19.9,r2=29.9,r3=34.9,r4=44.9,&end
 &rst  iat=9,25,23,6,r1=-45.0,r2=-35.0,r3=-30.0,r4=-20.0,&end
 &rst  iat=25,23,6,8,r1=10.6,r2=20.6,r3=25.6,r4=35.6,&end
 &rst  iat=23,6,8,9,r1=-15.4,r2=-5.4,r3=-0.4,r4=9.6,&end
#
 &rst  iat=195,197,198,214,r1=-31.3,r2=-21.3,r3=-16.3,r4=-6.3,&end
 &rst  iat=197,198,214,212,r1=19.9,r2=29.9,r3=34.9,r4=44.9,&end
 &rst  iat=198,214,212,195,r1=-45.0,r2=-35.0,r3=-30.0,r4=-20.0,&end
 &rst  iat=214,212,195,197,r1=10.6,r2=20.6,r3=25.6,r4=35.6,&end
 &rst  iat=212,195,197,198,r1=-15.4,r2=-5.4,r3=-0.4,r4=9.6,&end

# sugar torsion A2,A8
 &rst  iat=36,38,39,57,r1=-36.5,r2=-26.5,r3=-21.5,r4=-11.5,&end
 &rst  iat=38,39,57,55,r1=24.5,r2=34.5,r3=39.5,r4=49.5,&end
 &rst  iat=39,57,55,36,r1=-47.2,r2=-37.2,r3=-32.2,r4=-22.2,&end
 &rst  iat=57,55,36,38,r1=10.0,r2=20.0,r3=25.0,r4=35.0,&end
 &rst  iat=55,36,38,39,r1=-11.7,r2=-1.7,r3=3.3,r4=13.3,&end
#
 &rst  iat=225,227,228,246,r1=-36.5,r2=-26.5,r3=-21.5,r4=-11.5,&end
 &rst  iat=227,228,246,244,r1=24.5,r2=34.5,r3=39.5,r4=49.5,&end
 &rst  iat=228,246,244,225,r1=-47.2,r2=-37.2,r3=-32.2,r4=-22.2,&end
 &rst  iat=246,244,225,227,r1=10.0,r2=20.0,r3=25.0,r4=35.0,&end
 &rst  iat=244,225,227,228,r1=-11.7,r2=-1.7,r3=3.3,r4=13.3,&end

# sugar torsion C3,C9
 &rst  iat=68,70,71,87,r1=-34.0,r2=-24.0,r3=-19.0,r4=-9.0,&end
 &rst  iat=70,71,87,85,r1=21.9,r2=31.9,r3=36.9,r4=46.9,&end
 &rst  iat=71,87,85,68,r1=-45.6,r2=-35.6,r3=-30.6,r4=-20.6,&end
 &rst  iat=87,85,68,70,r1=9.7,r2=19.7,r3=24.7,r4=34.7,&end
 &rst  iat=85,68,70,71,r1=-13.1,r2=-3.1,r3=1.9,r4=11.9,&end
#
 &rst  iat=257,259,260,276,r1=-34.0,r2=-24.0,r3=-19.0,r4=-9.0,&end
 &rst  iat=259,260,276,274,r1=21.9,r2=31.9,r3=36.9,r4=46.9,&end
 &rst  iat=260,276,274,257,r1=-45.6,r2=-35.6,r3=-30.6,r4=-20.6,&end
 &rst  iat=276,274,257,259,r1=9.7,r2=19.7,r3=24.7,r4=34.7,&end
 &rst  iat=274,257,259,260,r1=-13.1,r2=-3.1,r3=1.9,r4=11.9,&end

# sugar torsion G4,G10
 &rst  iat=98,100,101,120,r1=-37.7,r2=-27.7,r3=-22.7,r4=-12.7,&end
 &rst  iat=100,101,120,118,r1=25.1,r2=35.1,r3=40.1,r4=50.1,&end
 &rst  iat=101,120,118,98,r1=-46.9,r2=-36.9,r3=-31.9,r4=-21.9,&end
 &rst  iat=120,118,98,100,r1=9.0,r2=19.0,r3=24.0,r4=34.0,&end
 &rst  iat=118,98,100,101,r1=-10.4,r2=-0.4,r3=4.6,r4=14.6,&end
#
 &rst  iat=287,289,290,309,r1=-37.7,r2=-27.7,r3=-22.7,r4=-12.7,&end
 &rst  iat=289,290,309,307,r1=25.1,r2=35.1,r3=40.1,r4=50.1,&end
 &rst  iat=290,309,307,287,r1=-46.9,r2=-36.9,r3=-31.9,r4=-21.9,&end
 &rst  iat=309,307,287,289,r1=9.0,r2=19.0,r3=24.0,r4=34.0,&end
 &rst  iat=307,287,289,290,r1=-10.4,r2=-0.4,r3=4.6,r4=14.6,&end

# sugar torsion T5,T11
 &rst  iat=131,133,134,152,r1=-33.7,r2=-23.7,r3=-18.7,r4=-8.7,&end
 &rst  iat=133,134,152,150,r1=21.5,r2=31.5,r3=36.5,r4=46.5,&end
 &rst  iat=134,152,150,131,r1=-45.3,r2=-35.3,r3=-30.3,r4=-20.3,&end
 &rst  iat=152,150,131,133,r1=9.5,r2=19.5,r3=24.5,r4=34.5,&end
 &rst  iat=150,131,133,134,r1=-13.2,r2=-3.2,r3=1.8,r4=11.8,&end
#
 &rst  iat=320,322,323,341,r1=-33.7,r2=-23.7,r3=-18.7,r4=-8.7,&end
 &rst  iat=322,323,341,339,r1=21.5,r2=31.5,r3=36.5,r4=46.5,&end
 &rst  iat=323,341,339,320,r1=-45.3,r2=-35.3,r3=-30.3,r4=-20.3,&end
 &rst  iat=341,339,320,322,r1=9.5,r2=19.5,r3=24.5,r4=34.5,&end
 &rst  iat=339,320,322,323,r1=-13.2,r2=-3.2,r3=1.8,r4=11.8,&end

# sugar torsion G6,G12
 &rst  iat=163,165,166,185,r1=-32.9,r2=-22.9,r3=-17.9,r4=-7.9,&end
 &rst  iat=165,166,185,183,r1=21.8,r2=31.8,r3=36.8,r4=46.8,&end
 &rst  iat=166,185,183,163,r1=-46.3,r2=-36.3,r3=-31.3,r4=-21.3,&end
 &rst  iat=185,183,163,165,r1=11.2,r2=21.2,r3=26.2,r4=36.2,&end
 &rst  iat=183,163,165,166,r1=-14.8,r2=-4.8,r3=0.2,r4=10.2,&end
#
 &rst  iat=352,354,355,374,r1=-32.9,r2=-22.9,r3=-17.9,r4=-7.9,&end
 &rst  iat=354,355,374,372,r1=21.8,r2=31.8,r3=36.8,r4=46.8,&end
 &rst  iat=355,374,372,352,r1=-46.3,r2=-36.3,r3=-31.3,r4=-21.3,&end
 &rst  iat=374,372,352,354,r1=11.2,r2=21.2,r3=26.2,r4=36.2,&end
 &rst  iat=372,352,354,355,r1=-14.8,r2=-4.8,r3=0.2,r4=10.2,&end

# r1=0, r4=r3+0.3; ref.: James (1994) Biochemistry 33, 354

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

Contact the webmaster for help, if required. Tuesday, April 23, 2024 1:25:53 PM GMT (wattos1)

image	mrblock_id	pdb_id	cing	stage	position	program	type
	13412	1uqc	cing	1-original	2	AMBER	dihedral angle