NMR Restraints Grid

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

image mrblock_id pdb_id cing stage position program type

13430 1uqf 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(CGGCCG)2
# sugar torsion C1,C7 , rk2, rk3 = 5 x kdist (10) = 50
 &rst  iat=6,8,9,25,r1=-34.7,r2=-24.7,r3=-19.7,r4=-9.7,rk2=50,rk3=50,&end
 &rst  iat=8,9,25,23,r1=22.5,r2=32.5,r3=37.5,r4=47.5,&end
 &rst  iat=9,25,23,6,r1=-45.8,r2=-35.8,r3=-30.8,r4=-20.8,&end
 &rst  iat=25,23,6,8,r1=9.4,r2=19.4,r3=24.4,r4=34.4,&end
 &rst  iat=23,6,8,9,r1=-12.5,r2=-2.5,r3=2.5,r4=12.5,&end
#
 &rst  iat=194,196,197,213,r1=-34.7,r2=-24.7,r3=-19.7,r4=-9.7,&end
 &rst  iat=196,197,213,211,r1=22.5,r2=32.5,r3=37.5,r4=47.5,&end
 &rst  iat=197,213,211,194,r1=-45.8,r2=-35.8,r3=-30.8,r4=-20.8,&end
 &rst  iat=213,211,194,196,r1=9.4,r2=19.4,r3=24.4,r4=34.4,&end
 &rst  iat=211,194,196,197,r1=-12.5,r2=-2.5,r3=2.5,r4=12.5,&end

# sugar torsion G2,G8
 &rst  iat=36,38,39,58,r1=-28.1,r2=-18.1,r3=-13.1,r4=-3.1,&end
 &rst  iat=38,39,58,56,r1=18.4,r2=28.4,r3=33.4,r4=43.4,&end
 &rst  iat=39,58,56,36,r1=-45.5,r2=-35.5,r3=-30.5,r4=-20.5,&end
 &rst  iat=58,56,36,38,r1=13.2,r2=23.2,r3=28.2,r4=38.2,&end
 &rst  iat=56,36,38,39,r1=-19.0,r2=-9.0,r3=-4.0,r4=6.0,&end
#
 &rst  iat=224,226,227,246,r1=-28.1,r2=-18.1,r3=-13.1,r4=-3.1,&end
 &rst  iat=226,227,246,244,r1=18.4,r2=28.4,r3=33.4,r4=43.4,&end
 &rst  iat=227,246,244,224,r1=-45.5,r2=-35.5,r3=-30.5,r4=-20.5,&end
 &rst  iat=246,244,224,226,r1=13.2,r2=23.2,r3=28.2,r4=38.2,&end
 &rst  iat=244,224,226,227,r1=-19.0,r2=-9.0,r3=-4.0,r4=6.0,&end

# sugar torsion G3,G9
 &rst  iat=69,71,72,91,r1=-39.0,r2=-29.0,r3=-24.0,r4=-14.0,&end
 &rst  iat=71,72,91,89,r1=25.9,r2=35.9,r3=40.9,r4=50.9,&end
 &rst  iat=72,91,89,69,r1=-47.1,r2=-37.1,r3=-32.1,r4=-22.1,&end
 &rst  iat=91,89,69,71,r1=8.3,r2=18.3,r3=23.3,r4=33.3,&end
 &rst  iat=89,69,71,72,r1=-9.1,r2=0.9,r3=5.9,r4=15.9,&end
#
 &rst  iat=257,259,260,279,r1=-39.0,r2=-29.0,r3=-24.0,r4=-14.0,&end
 &rst  iat=259,260,279,277,r1=25.9,r2=35.9,r3=40.9,r4=50.9,&end
 &rst  iat=260,279,277,257,r1=-47.1,r2=-37.1,r3=-32.1,r4=-22.1,&end
 &rst  iat=279,277,257,259,r1=8.3,r2=18.3,r3=23.3,r4=33.3,&end
 &rst  iat=277,257,259,260,r1=-9.1,r2=0.9,r3=5.9,r4=15.9,&end

# sugar torsion C4,C10
 &rst  iat=102,104,105,121,r1=-31.9,r2=-21.9,r3=-16.9,r4=-6.9,&end
 &rst  iat=104,105,121,119,r1=20.4,r2=30.4,r3=35.4,r4=45.4,&end
 &rst  iat=105,121,119,102,r1=-45.1,r2=-35.1,r3=-30.1,r4=-20.1,&end
 &rst  iat=121,119,102,104,r1=10.4,r2=20.4,r3=25.4,r4=35.4,&end
 &rst  iat=119,102,104,105,r1=-14.8,r2=-4.8,r3=0.2,r4=10.2,&end
#
 &rst  iat=290,292,293,309,r1=-31.9,r2=-21.9,r3=-16.9,r4=-6.9,&end
 &rst  iat=292,293,309,307,r1=20.4,r2=30.4,r3=35.4,r4=45.4,&end
 &rst  iat=293,309,307,290,r1=-45.1,r2=-35.1,r3=-30.1,r4=-20.1,&end
 &rst  iat=309,307,290,292,r1=10.4,r2=20.4,r3=25.4,r4=35.4,&end
 &rst  iat=307,290,292,293,r1=-14.8,r2=-4.8,r3=0.2,r4=10.2,&end

# sugar torsion C5,C11
 &rst  iat=132,134,135,151,r1=-34.0,r2=-24.0,r3=-19.0,r4=-9.0,&end
 &rst  iat=134,135,151,149,r1=21.9,r2=31.9,r3=36.9,r4=46.9,&end
 &rst  iat=135,151,149,132,r1=-45.6,r2=-35.6,r3=-30.6,r4=-20.6,&end
 &rst  iat=151,149,132,134,r1=9.7,r2=19.7,r3=24.7,r4=34.7,&end
 &rst  iat=149,132,134,135,r1=-13.1,r2=-3.1,r3=1.9,r4=11.9,&end
#
 &rst  iat=320,322,323,339,r1=-34.0,r2=-24.0,r3=-19.0,r4=-9.0,&end
 &rst  iat=322,323,339,337,r1=21.9,r2=31.9,r3=36.9,r4=46.9,&end
 &rst  iat=323,339,337,320,r1=-45.6,r2=-35.6,r3=-30.6,r4=-20.6,&end
 &rst  iat=339,337,320,322,r1=9.7,r2=19.7,r3=24.7,r4=34.7,&end
 &rst  iat=337,320,322,323,r1=-13.1,r2=-3.1,r3=1.9,r4=11.9,&end

# sugar torsion G6,G12
 &rst  iat=162,164,165,184,r1=-28.9,r2=-18.9,r3=-13.9,r4=-3.9,&end
 &rst  iat=164,165,184,182,r1=19.0,r2=29.0,r3=34.0,r4=39.0,&end
 &rst  iat=165,184,182,162,r1=-45.6,r2=-35.6,r3=-30.6,r4=-20.6,&end
 &rst  iat=184,182,162,164,r1=12.8,r2=22.8,r3=27.8,r4=37.8,&end
 &rst  iat=182,162,164,165,r1=-18.3,r2=-8.3,r3=-3.3,r4=6.7,&end
#
 &rst  iat=350,352,353,372,r1=-28.9,r2=-18.9,r3=-13.9,r4=-3.9,&end
 &rst  iat=352,353,372,370,r1=19.0,r2=29.0,r3=34.0,r4=39.0,&end
 &rst  iat=353,372,370,350,r1=-45.6,r2=-35.6,r3=-30.6,r4=-20.6,&end
 &rst  iat=372,370,350,352,r1=12.8,r2=22.8,r3=27.8,r4=37.8,&end
 &rst  iat=370,350,352,353,r1=-18.3,r2=-8.3,r3=-3.3,r4=6.7,&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 G3-C10
 &rst iat=80,301,-1,-1,r1=0,r2=2.81,r3=3.01,r4=3.31,&end
 &rst iat=81,304,-1,-1,r1=0,r2=2.85,r3=3.05,r4=3.35,&end
 &rst iat=84,306,-1,-1,r1=0,r2=2.76,r3=2.96,r4=3.26,&end
# H-bond distance C4-G9
 &rst iat=113,268,-1,-1,r1=0,r2=2.81,r3=3.01,r4=3.31,&end
 &rst iat=116,269,-1,-1,r1=0,r2=2.85,r3=3.05,r4=3.35,&end
 &rst iat=118,272,-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 G3-C10
 &rst iat=80,302,301,-1,r2=170,r3=190,&end
 &rst iat=81,82,304,-1,r2=170,r3=190,&end
 &rst iat=84,85,306,-1,r2=170,r3=190,&end
# H-bond angle C4-G9
 &rst iat=113,114,268,-1,r2=170,r3=190,&end
 &rst iat=116,270,269,-1,r2=170,r3=190,&end
 &rst iat=118,273,272,-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
Please acknowledge these references in publications where the data from this site have been utilized.
Contact the webmaster for help, if required. Thursday, April 18, 2024 11:02:24 AM GMT (wattos1)
image	mrblock_id	pdb_id	cing	stage	position	program	type
	13430	1uqf	cing	1-original	2	AMBER	dihedral angle