NMR Restraints Grid

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

image mrblock_id pdb_id cing stage position program type
7174 1k2j cing 1-original 2 AMBER dihedral angle


# sugar torsion from J-value (modified Karplus Equation) error +-0.5Hz
# JrMM derived sugar torsion, range +-5 degrees, ext. 10 degrees
# sequence: d(CGTACG)2 at 278 K
# sugar torsion C1,C7 , rk2, rk3 = 5 x kdist (10) = 50
 &rst  iat=6,8,9,25,r1=-28.4,r2=-18.4,r3=-8.4,r4=1.6,rk2=50,rk3=50,&end
 &rst  iat=8,9,25,23,r1=13.2,r2=23.2,r3=33.2,r4=43.2,&end
 &rst  iat=9,25,23,6,r1=-46.0,r2=-36.0,r3=-26.0,r4=-16.0,&end
 &rst  iat=25,23,6,8,r1=9.6,r2=19.6,r3=29.6,r4=39.6,&end
 &rst  iat=23,6,8,9,r1=-22.2,r2=-12.2,r3=-2.2,r4=7.8,&end
#
 &rst  iat=195,197,198,214,r1=-28.4,r2=-18.4,r3=-8.4,r4=1.6,&end
 &rst  iat=197,198,214,212,r1=13.2,r2=23.2,r3=33.2,r4=43.2,&end
 &rst  iat=198,214,212,195,r1=-46.0,r2=-36.0,r3=-26.0,r4=-16.0,&end
 &rst  iat=214,212,195,197,r1=9.6,r2=19.6,r3=29.6,r4=39.6,&end
 &rst  iat=212,195,197,198,r1=-22.2,r2=-12.2,r3=-2.2,r4=7.8,&end

# sugar torsion G2,G8
 &rst  iat=36,38,39,58,r1=-41.3,r2=-31.3,r3=-21.3,r4=-11.3,&end
 &rst  iat=38,39,58,56,r1=21.3,r2=31.3,r3=41.3,r4=51.3,&end
 &rst  iat=39,58,56,36,r1=-46.8,r2=-36.8,r3=-26.8,r4=-16.8,&end
 &rst  iat=58,56,36,38,r1=2.9,r2=12.9,r3=22.9,r4=32.9,&end
 &rst  iat=56,36,38,39,r1=-9.9,r2=0.1,r3=10.1,r4=20.1,&end
#
 &rst  iat=225,227,228,247,r1=-41.3,r2=-31.3,r3=-21.3,r4=-11.3,&end
 &rst  iat=227,228,247,245,r1=21.3,r2=31.3,r3=41.3,r4=51.3,&end
 &rst  iat=228,247,245,225,r1=-46.8,r2=-36.8,r3=-26.8,r4=-16.8,&end
 &rst  iat=247,245,225,227,r1=2.9,r2=12.9,r3=22.9,r4=32.9,&end
 &rst  iat=245,225,227,228,r1=-9.9,r2=0.1,r3=10.1,r4=20.1,&end

# sugar torsion T3,T9
 &rst  iat=69,71,72,90,r1=-36.9,r2=-26.9,r3=-16.9,r4=-6.9,&end
 &rst  iat=71,72,90,88,r1=18.5,r2=28.5,r3=38.5,r4=48.5,&end
 &rst  iat=72,90,88,69,r1=-46.4,r2=-36.4,r3=-26.4,r4=-16.4,&end
 &rst  iat=90,88,69,71,r1=5.0,r2=15.0,r3=25.0,r4=35.0,&end
 &rst  iat=88,69,71,72,r1=-14.0,r2=-4.0,r3=6.0,r4=16.0,&end
#
 &rst  iat=258,260,261,279,r1=-36.9,r2=-26.9,r3=-16.9,r4=-6.9,&end
 &rst  iat=260,261,279,277,r1=18.5,r2=28.5,r3=38.5,r4=48.5,&end
 &rst  iat=261,279,277,258,r1=-46.4,r2=-36.4,r3=-26.4,r4=-16.4,&end
 &rst  iat=279,277,258,260,r1=5.0,r2=15.0,r3=25.0,r4=35.0,&end
 &rst  iat=277,258,260,261,r1=-14.0,r2=-4.0,r3=6.0,r4=16.0,&end

# sugar torsion A4,A10
 &rst  iat=101,103,104,122,r1=-46.7,r2=-36.7,r3=-26.7,r4=-16.7,&end
 &rst  iat=103,104,122,120,r1=24.3,r2=34.3,r3=44.3,r4=54.3,&end
 &rst  iat=104,122,120,101,r1=-46.5,r2=-36.5,r3=-26.5,r4=-16.5,&end
 &rst  iat=122,120,101,103,r1=-0.6,r2=9.4,r3=19.4,r4=29.4,&end
 &rst  iat=120,101,103,104,r1=-4.3,r2=5.7,r3=15.7,r4=25.7,&end
#
 &rst  iat=290,292,293,311,r1=-46.7,r2=-36.7,r3=-26.7,r4=-16.7,&end
 &rst  iat=292,293,311,309,r1=24.3,r2=34.3,r3=44.3,r4=54.3,&end
 &rst  iat=293,311,309,290,r1=-46.5,r2=-36.5,r3=-26.5,r4=-16.5,&end
 &rst  iat=311,309,290,292,r1=-0.6,r2=9.4,r3=19.4,r4=29.4,&end
 &rst  iat=309,290,292,293,r1=-4.3,r2=5.7,r3=15.7,r4=25.7,&end

# sugar torsion C5,C11
 &rst  iat=133,135,136,152,r1=-36.4,r2=-26.4,r3=-16.4,r4=-6.4,&end
 &rst  iat=135,136,152,150,r1=18.2,r2=28.2,r3=38.2,r4=48.2,&end
 &rst  iat=136,152,150,133,r1=-46.4,r2=-36.4,r3=-26.4,r4=-16.4,&end
 &rst  iat=152,150,133,135,r1=5.4,r2=15.4,r3=25.4,r4=35.4,&end
 &rst  iat=150,133,135,136,r1=-14.5,r2=-4.5,r3=5.5,r4=15.5,&end
#
 &rst  iat=322,324,325,341,r1=-36.4,r2=-26.4,r3=-16.4,r4=-6.4,&end
 &rst  iat=324,325,341,339,r1=18.2,r2=28.2,r3=38.2,r4=48.2,&end
 &rst  iat=325,341,339,322,r1=-46.4,r2=-36.4,r3=-26.4,r4=-16.4,&end
 &rst  iat=341,339,322,324,r1=5.4,r2=15.4,r3=25.4,r4=35.4,&end
 &rst  iat=339,322,324,325,r1=-14.5,r2=-4.5,r3=5.5,r4=15.5,&end

# sugar torsion G6,G12
 &rst  iat=163,165,166,185,r1=-38.1,r2=-28.1,r3=-18.1,r4=-8.1,&end
 &rst  iat=165,166,185,183,r1=19.5,r2=29.5,r3=39.5,r4=49.5,&end
 &rst  iat=166,185,183,163,r1=-46.9,r2=-36.9,r3=-26.9,r4=-16.9,&end
 &rst  iat=185,183,163,165,r1=4.9,r2=14.9,r3=24.9,r4=34.9,&end
 &rst  iat=183,163,165,166,r1=-13.2,r2=-3.2,r3=6.8,r4=16.8,&end
#
 &rst  iat=352,354,355,374,r1=-38.1,r2=-28.1,r3=-18.1,r4=-8.1,&end
 &rst  iat=354,355,374,372,r1=19.5,r2=29.5,r3=39.5,r4=49.5,&end
 &rst  iat=355,374,372,352,r1=-46.9,r2=-36.9,r3=-26.9,r4=-16.9,&end
 &rst  iat=374,372,352,354,r1=4.9,r2=14.9,r3=24.9,r4=34.9,&end
 &rst  iat=372,352,354,355,r1=-13.2,r2=-3.2,r3=6.8,r4=16.8,&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=17,363,-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=-60.0,r2=-50.0,r3=-20.0,r4=-10.0,
       rk2=50,rk3=50,&end
 &rst  iat=6,23,28,29,r1=-177.0,r2=-167.0,r3=-137.0,r4=-127.0,&end
 &rst  iat=213,212,217,218,r1=-60.0,r2=-50.0,r3=-20.0,r4=-10.0,&end
 &rst  iat=195,212,217,218,r1=-177.0,r2=-167.0,r3=-137.0,r4=-127.0,&end
#
# from G2 and G8; C4' and C3'
 &rst  iat=29,32,33,36,r1=149.0,r2=159.0,r3=189.0,r4=199.0,&end
# &rst  iat=29,32,33,36,r1=-199.0,r2=-189.0,r3=-159.0,r4=-149.0,&end
 &rst  iat=36,56,61,62,r1=-199.0,r2=-189.0,r3=-159.0,r4=-149.0,&end
 &rst  iat=57,56,61,62,r1=-76.0,r2=-66.0,r3=-36.0,r4=-26.0,&end
 &rst  iat=218,221,222,225,r1=149.0,r2=159.0,r3=189.0,r4=199.0,&end
# &rst  iat=218,221,222,225,r1=-199.0,r2=-189.0,r3=-159.0,r4=-149.0,&end
 &rst  iat=225,245,250,251,r1=-199.0,r2=-189.0,r3=-159.0,r4=-149.0,&end
 &rst  iat=246,245,250,251,r1=-76.0,r2=-66.0,r3=-36.0,r4=-26.0,&end
#
# from T3 and T9; C4' and C3'
 &rst  iat=62,65,66,69,r1=133.0,r2=143.0,r3=173.0,r4=183.0,&end
# &rst  iat=62,65,66,69,r1=-183.0,r2=-173.0,r3=-143.0,r4=-133.0,&end
 &rst  iat=69,88,93,94,r1=-183.0,r2=-173.0,r3=-143.0,r4=-133.0,&end
 &rst  iat=89,88,93,94,r1=-64.0,r2=-54.0,r3=-24.0,r4=-14.0,&end
 &rst  iat=251,254,255,258,r1=133.0,r2=143.0,r3=173.0,r4=183.0,&end
# &rst  iat=251,254,255,258,r1=-183.0,r2=-173.0,r3=-143.0,r4=-133.0,&end
 &rst  iat=258,277,282,283,r1=-183.0,r2=-173.0,r3=-143.0,r4=-133.0,&end
 &rst  iat=278,277,282,283,r1=-64.0,r2=-54.0,r3=-24.0,r4=-14.0,&end
#
# from A4 and A10; C4' and C3'
 &rst  iat=94,97,98,101,r1=135.0,r2=145.0,r3=175.0,r4=185.0,&end
# &rst  iat=94,97,98,101,r1=-185.0,r2=-175.0,r3=-145.0,r4=-135.0,&end
 &rst  iat=101,120,125,126,r1=-185.0,r2=-175.0,r3=-145.0,r4=-135.0,&end
 &rst  iat=121,120,125,126,r1=-65.0,r2=-55.0,r3=-25.0,r4=-15.0,&end
 &rst  iat=283,286,287,290,r1=135.0,r2=145.0,r3=175.0,r4=185.0,&end
# &rst  iat=283,286,287,290,r1=-185.0,r2=-175.0,r3=-145.0,r4=-135.0,&end
 &rst  iat=290,309,314,315,r1=-185.0,r2=-175.0,r3=-145.0,r4=-135.0,&end
 &rst  iat=310,309,314,315,r1=-65.0,r2=-55.0,r3=-25.0,r4=-15.0,&end
#
# from C5 and C11; C4' and C3'
# &rst  iat=126,129,130,133,r1=133.0,r2=143.0,r3=173.0,r4=183.0,&end
 &rst  iat=126,129,130,133,r1=-183.0,r2=-173.0,r3=-143.0,r4=-133.0,&end
 &rst  iat=133,150,155,156,r1=-183.0,r2=-173.0,r3=-143.0,r4=-133.0,&end
 &rst  iat=151,150,155,156,r1=-60.0,r2=-50.0,r3=-20.0,r4=-10.0,&end
# &rst  iat=315,318,319,322,r1=133.0,r2=143.0,r3=173.0,r4=183.0,&end
 &rst  iat=315,318,319,322,r1=-183.0,r2=-173.0,r3=-143.0,r4=-133.0,&end
 &rst  iat=322,339,344,345,r1=-183.0,r2=-173.0,r3=-143.0,r4=-133.0,&end
 &rst  iat=340,339,344,345,r1=-60.0,r2=-50.0,r3=-20.0,r4=-10.0,&end
#
# from G6 and G12; C4'
 &rst  iat=156,159,160,163,r1=129.0,r2=139.0,r3=169.0,r4=179.0,
       rk2=50,rk3=50,&end
# &rst  iat=156,159,160,163,r1=-179.0,r2=-169.0,r3=-139.0,r4=-129.0,
#       rk2=50,rk3=50,&end
 &rst  iat=345,348,349,352,r1=129.0,r2=139.0,r3=169.0,r4=179.0,
       rk2=50,rk3=50,&end
# &rst  iat=345,348,349,352,r1=-179.0,r2=-169.0,r3=-139.0,r4=-129.0,
#       rk2=50,rk3=50,&end


#
# right-handed alpha, gamma and eta for terminals
# right-handed backbone torsion
#
# strand1
# resdiue 1 gamma & eta
 &rst  iat=2,3,6,23,r1=20,r2=30,r3=90,r4=100,
       rk2=5,rk3=5,&end
 &rst  iat=23,28,29,32,r1=140,r2=150,r3=315,r4=325,&end
# residue 2 alpha, gamma & eta
 &rst  iat=28,29,32,33,r1=-100,r2=-90,r3=-30,r4=-20,&end
 &rst  iat=32,33,36,56,r1=20,r2=30,r3=90,r4=100,&end
 &rst  iat=56,61,62,65,r1=140,r2=150,r3=315,r4=325,&end
# residue 3 alpha, gamma & eta
 &rst  iat=61,62,65,66,r1=-100,r2=-90,r3=-30,r4=-20,&end
 &rst  iat=65,66,69,88,r1=20,r2=30,r3=90,r4=100,&end
 &rst  iat=88,93,94,97,r1=140,r2=150,r3=315,r4=325,&end
# residue 4 alpha, gamma & eta
 &rst  iat=93,94,97,98,r1=-100,r2=-90,r3=-30,r4=-20,&end
 &rst  iat=97,98,101,120,r1=20,r2=30,r3=90,r4=100,&end
 &rst  iat=120,125,126,129,r1=140,r2=150,r3=315,r4=325,&end
# residue 5 alpha, gamma & eta
 &rst  iat=125,126,129,130,r1=-100,r2=-90,r3=-30,r4=-20,&end
 &rst  iat=129,130,133,150,r1=20,r2=30,r3=90,r4=100,&end
 &rst  iat=150,155,156,159,r1=140,r2=150,r3=315,r4=325,&end
# resdue 6 alpha & gamma
 &rst  iat=155,156,159,160,r1=-100,r2=-90,r3=-30,r4=-20,&end
 &rst  iat=159,160,163,183,r1=20,r2=30,r3=90,r4=100,&end
#
# strand2
# residue 1 gamma & eta
 &rst  iat=191,192,195,212,r1=20,r2=30,r3=90,r4=100,
       rk2=5,rk3=5,&end
 &rst  iat=212,217,218,221,r1=140,r2=150,r3=315,r4=325,&end
# residue 2 alpha, gamma & eta
 &rst  iat=217,218,221,222,r1=-100,r2=-90,r3=-30,r4=-20,&end
 &rst  iat=221,222,225,245,r1=20,r2=30,r3=90,r4=100,&end
 &rst  iat=245,250,251,254,r1=140,r2=150,r3=315,r4=325,&end
# residue 3 alpha, gamma & eta
 &rst  iat=250,251,254,255,r1=-100,r2=-90,r3=-30,r4=-20,&end
 &rst  iat=254,255,258,277,r1=20,r2=30,r3=90,r4=100,&end
 &rst  iat=277,282,283,286,r1=140,r2=150,r3=315,r4=325,&end
# residue 4 alpha, gamma & eta
 &rst  iat=282,283,286,287,r1=-100,r2=-90,r3=-30,r4=-20,&end
 &rst  iat=286,287,290,309,r1=20,r2=30,r3=90,r4=100,&end
 &rst  iat=309,314,315,318,r1=140,r2=150,r3=315,r4=325,&end
# residue 5 alpha, gamma & eta
 &rst  iat=314,315,318,319,r1=-100,r2=-90,r3=-30,r4=-20,&end
 &rst  iat=318,319,322,339,r1=20,r2=30,r3=90,r4=100,&end
 &rst  iat=339,344,345,348,r1=140,r2=150,r3=315,r4=325,&end
# residue 6 alpha & gamma
 &rst  iat=344,345,348,349,r1=-100,r2=-90,r3=-30,r4=-20,&end
 &rst  iat=348,349,352,372,r1=20,r2=30,r3=90,r4=100,&end




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