NMR Restraints Grid

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

image mrblock_id pdb_id cing stage position program type

13400 1uqa 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(CATATG)2
# sugar torsion C1,C7 , rk2, rk3 = 5 x kdist (10) = 50
 &rst  iat=6,8,9,25,r1=-36.8,r2=-26.8,r3=-21.8,r4=-11.8,rk2=50,rk3=50,&end
 &rst  iat=8,9,25,23,r1=24.1,r2=34.1,r3=39.1,r4=49.1,&end
 &rst  iat=9,25,23,6,r1=-46.4,r2=-36.4,r3=-31.4,r4=-21.4,&end
 &rst  iat=25,23,6,8,r1=8.8,r2=18.8,r3=23.8,r4=33.8,&end
 &rst  iat=23,6,8,9,r1=-10.8,r2=-0.8,r3=4.2,r4=14.2,&end
#
 &rst  iat=196,198,199,215,r1=-36.8,r2=-26.8,r3=-21.8,r4=-11.8,&end
 &rst  iat=198,199,215,213,r1=24.1,r2=34.1,r3=39.1,r4=49.1,&end
 &rst  iat=199,215,213,196,r1=-46.4,r2=-36.4,r3=-31.4,r4=-21.4,&end
 &rst  iat=215,213,196,198,r1=8.8,r2=18.8,r3=23.8,r4=33.8,&end
 &rst  iat=213,196,198,199,r1=-10.8,r2=-0.8,r3=4.2,r4=14.2,&end

# sugar torsion A2,A8
 &rst  iat=36,38,39,57,r1=-30.1,r2=-20.1,r3=-15.1,r4=-5.1,&end
 &rst  iat=38,39,57,55,r1=19.9,r2=29.9,r3=34.9,r4=44.9,&end
 &rst  iat=39,57,55,36,r1=-46.0,r2=-36.0,r3=-31.0,r4=-21.0,&end
 &rst  iat=57,55,36,38,r1=12.5,r2=22.5,r3=27.5,r4=37.5,&end
 &rst  iat=55,36,38,39,r1=-17.4,r2=-7.4,r3=-2.4,r4=7.6,&end
#
 &rst  iat=226,228,229,247,r1=-30.1,r2=-20.1,r3=-15.1,r4=-5.1,&end
 &rst  iat=228,229,247,245,r1=19.9,r2=29.9,r3=34.9,r4=44.9,&end
 &rst  iat=229,247,245,226,r1=-46.0,r2=-36.0,r3=-31.0,r4=-21.0,&end
 &rst  iat=247,245,226,228,r1=12.5,r2=22.5,r3=27.5,r4=37.5,&end
 &rst  iat=245,226,228,229,r1=-17.4,r2=-7.4,r3=-2.4,r4=7.6,&end

# sugar torsion T3,T9
 &rst  iat=68,70,71,89,r1=-30.6,r2=-20.6,r3=-15.6,r4=-5.6,&end
 &rst  iat=70,71,89,87,r1=19.2,r2=29.2,r3=34.2,r4=44.2,&end
 &rst  iat=71,89,87,68,r1=-44.5,r2=-34.5,r3=-29.5,r4=-19.5,&end
 &rst  iat=89,87,68,70,r1=10.5,r2=20.5,r3=25.5,r4=35.5,&end
 &rst  iat=87,68,70,71,r1=-15.7,r2=-5.7,r3=-0.7,r4=9.3,&end
#
 &rst  iat=258,260,261,279,r1=-30.6,r2=-20.6,r3=-15.6,r4=-5.6,&end
 &rst  iat=260,261,279,277,r1=19.2,r2=29.2,r3=34.2,r4=44.2,&end
 &rst  iat=261,279,277,258,r1=-44.5,r2=-34.5,r3=-29.5,r4=-19.5,&end
 &rst  iat=279,277,258,260,r1=10.5,r2=20.5,r3=25.5,r4=35.5,&end
 &rst  iat=277,258,260,261,r1=-15.7,r2=-5.7,r3=-0.7,r4=9.3,&end

# sugar torsion A4,A10
 &rst  iat=100,102,103,121,r1=-34.8,r2=-24.8,r3=-19.8,r4=-9.8,&end
 &rst  iat=102,103,121,119,r1=23.3,r2=33.3,r3=38.3,r4=48.3,&end
 &rst  iat=103,121,119,100,r1=-46.9,r2=-36.9,r3=-31.9,r4=-21.9,&end
 &rst  iat=121,119,100,102,r1=10.7,r2=20.7,r3=25.7,r4=35.7,&end
 &rst  iat=119,100,102,103,r1=-13.3,r2=-3.3,r3=1.7,r4=11.7,&end
#
 &rst  iat=290,292,293,311,r1=-34.8,r2=-24.8,r3=-19.8,r4=-9.8,&end
 &rst  iat=292,293,311,309,r1=23.3,r2=33.3,r3=38.3,r4=48.3,&end
 &rst  iat=293,311,309,290,r1=-46.9,r2=-36.9,r3=-31.9,r4=-21.9,&end
 &rst  iat=311,309,290,292,r1=10.7,r2=20.7,r3=25.7,r4=35.7,&end
 &rst  iat=309,290,292,293,r1=-13.3,r2=-3.3,r3=1.7,r4=11.7,&end

# sugar torsion T5,T11
 &rst  iat=132,134,135,153,r1=-31.9,r2=-21.9,r3=-16.9,r4=-6.9,&end
 &rst  iat=134,135,153,151,r1=20.1,r2=30.1,r3=35.1,r4=45.1,&end
 &rst  iat=135,153,151,132,r1=-44.8,r2=-34.8,r3=-29.8,r4=-19.8,&end
 &rst  iat=153,151,132,134,r1=10.1,r2=20.1,r3=25.1,r4=35.1,&end
 &rst  iat=151,132,134,135,r1=-14.7,r2=-4.7,r3=0.3,r4=10.3,&end
#
 &rst  iat=322,324,325,343,r1=-31.9,r2=-21.9,r3=-16.9,r4=-6.9,&end
 &rst  iat=324,325,343,341,r1=20.1,r2=30.1,r3=35.1,r4=45.1,&end
 &rst  iat=325,343,341,322,r1=-44.8,r2=-34.8,r3=-29.8,r4=-19.8,&end
 &rst  iat=343,341,322,324,r1=10.1,r2=20.1,r3=25.1,r4=35.1,&end
 &rst  iat=341,322,324,325,r1=-14.7,r2=-4.7,r3=0.3,r4=10.3,&end

# sugar torsion G6,G12
 &rst  iat=164,166,167,186,r1=-34.7,r2=-24.7,r3=-19.7,r4=-9.7,&end
 &rst  iat=166,167,186,184,r1=23.1,r2=33.1,r3=38.1,r4=48.1,&end
 &rst  iat=167,186,184,164,r1=-46.6,r2=-36.6,r3=-31.6,r4=-21.6,&end
 &rst  iat=186,184,164,166,r1=10.4,r2=20.4,r3=25.4,r4=35.4,&end
 &rst  iat=184,164,166,167,r1=-13.2,r2=-3.2,r3=1.8,r4=11.8,&end
#
 &rst  iat=354,356,357,376,r1=-34.7,r2=-24.7,r3=-19.7,r4=-9.7,&end
 &rst  iat=356,357,376,374,r1=23.1,r2=33.1,r3=38.1,r4=48.1,&end
 &rst  iat=357,376,374,354,r1=-46.6,r2=-36.6,r3=-31.6,r4=-21.6,&end
 &rst  iat=376,374,354,356,r1=10.4,r2=20.4,r3=25.4,r4=35.4,&end
 &rst  iat=374,354,356,357,r1=-13.2,r2=-3.2,r3=1.8,r4=11.8,&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=17,365,-1,-1,iresid=0,r1=0,r2=2.81,r3=3.01,r4=3.31,
                                rk2=5,rk3=5,&end
 &rst iat=20,366,r1=0,r2=2.85,r3=3.05,r4=3.35,&end
 &rst iat=22,369,r1=0,r2=2.76,r3=2.96,r4=3.26,&end
# H-bond distance A2-T11
 &rst iat=47,336,-1,-1,r1=0,r2=2.85,r3=3.05,r4=3.35,&end
 &rst iat=50,337,-1,-1,r1=0,r2=2.72,r3=2.92,r4=3.22,&end
# H-bond distance T3-A10
 &rst iat=82,301,-1,-1,r1=0,r2=2.85,r3=3.05,r4=3.35,&end
 &rst iat=83,304,-1,-1,r1=0,r2=2.72,r3=2.92,r4=3.22,&end
# H-bond distance A4-T9
 &rst iat=111,272,-1,-1,r1=0,r2=2.85,r3=3.05,r4=3.35,&end
 &rst iat=114,273,-1,-1,r1=0,r2=2.72,r3=2.92,r4=3.22,&end
# H-bond distance T5-A8
 &rst iat=146,237,-1,-1,r1=0,r2=2.85,r3=3.05,r4=3.35,&end
 &rst iat=147,240,-1,-1,r1=0,r2=2.72,r3=2.92,r4=3.22,&end
# H-bond distance G6-C7
 &rst iat=175,207,-1,-1,r1=0,r2=2.81,r3=3.01,r4=3.31,&end
 &rst iat=176,210,-1,-1,r1=0,r2=2.85,r3=3.05,r4=3.35,&end
 &rst iat=179,212,-1,-1,r1=0,r2=2.76,r3=2.96,r4=3.26,&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 19, 2024 9:00:07 PM GMT (wattos1)
image	mrblock_id	pdb_id	cing	stage	position	program	type
	13400	1uqa	cing	1-original	2	AMBER	dihedral angle