NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
|
|
7178 |
1k2k   |
5339 | 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
# sugar torsion C1,C7 , rk2, rk3 = 5 x kdist (10) = 50
&rst iat=6,8,9,25,r1=-40.4,r2=-30.4,r3=-0.4,r4=9.6,rk2=50,rk3=50,&end
&rst iat=8,9,25,23,r1=4.5,r2=14.5,r3=44.5,r4=54.5,&end
&rst iat=9,25,23,6,r1=-56.2,r2=-46.2,r3=-16.2,r4=-6.2,&end
&rst iat=25,23,6,8,r1=-1.4,r2=8.6,r3=38.6,r4=48.6,&end
&rst iat=23,6,8,9,r1=-30.4,r2=-20.4,r3=9.6,r4=19.6,&end
#
&rst iat=195,197,198,214,r1=-40.4,r2=-30.4,r3=-0.4,r4=9.6,&end
&rst iat=197,198,214,212,r1=4.5,r2=14.5,r3=44.5,r4=54.5,&end
&rst iat=198,214,212,195,r1=-56.2,r2=-46.2,r3=-16.2,r4=-6.2,&end
&rst iat=214,212,195,197,r1=-1.4,r2=8.6,r3=38.6,r4=48.6,&end
&rst iat=212,195,197,198,r1=-30.4,r2=-20.4,r3=9.6,r4=19.6,&end
# sugar torsion G2,G8
&rst iat=36,38,39,58,r1=-48.0,r2=-38.0,r3=-8.0,r4=2.0,&end
&rst iat=38,39,58,56,r1=9.4,r2=19.4,r3=49.4,r4=59.4,&end
&rst iat=39,58,56,36,r1=-56.9,r2=-46.9,r3=-16.9,r4=-6.9,&end
&rst iat=58,56,36,38,r1=-5.0,r2=5.0,r3=35.0,r4=45.0,&end
&rst iat=56,36,38,39,r1=-23.3,r2=-13.3,r3=16.7,r4=26.7,&end
#
&rst iat=225,227,228,247,r1=-48.0,r2=-38.0,r3=-8.0,r4=2.0,&end
&rst iat=227,228,247,245,r1=9.4,r2=19.4,r3=49.4,r4=59.4,&end
&rst iat=228,247,245,225,r1=-56.9,r2=-46.9,r3=-16.9,r4=-6.9,&end
&rst iat=247,245,225,227,r1=-5.0,r2=5.0,r3=35.0,r4=45.0,&end
&rst iat=245,225,227,228,r1=-23.3,r2=-13.3,r3=16.7,r4=26.7,&end
# sugar torsion T3,T9
&rst iat=69,71,72,90,r1=-48.9,r2=-38.9,r3=-8.9,r4=1.1,&end
&rst iat=71,72,90,88,r1=9.7,r2=19.7,r3=49.7,r4=59.7,&end
&rst iat=72,90,88,69,r1=-56.4,r2=-46.4,r3=-16.4,r4=-6.4,&end
&rst iat=90,88,69,71,r1=-6.2,r2=3.8,r3=33.8,r4=43.8,&end
&rst iat=88,69,71,72,r1=-22.0,r2=-12.0,r3=18.0,r4=28.0,&end
#
&rst iat=258,260,261,279,r1=-48.9,r2=-38.9,r3=-8.9,r4=1.1,&end
&rst iat=260,261,279,277,r1=9.7,r2=19.7,r3=49.7,r4=59.7,&end
&rst iat=261,279,277,258,r1=-56.4,r2=-46.4,r3=-16.4,r4=-6.4,&end
&rst iat=279,277,258,260,r1=-6.2,r2=3.8,r3=33.8,r4=43.8,&end
&rst iat=277,258,260,261,r1=-22.0,r2=-12.0,r3=18.0,r4=28.0,&end
# sugar torsion A4,A10
&rst iat=101,103,104,122,r1=-48.5,r2=-38.5,r3=-8.5,r4=1.5,&end
&rst iat=103,104,122,120,r1=9.7,r2=19.7,r3=49.7,r4=59.7,&end
&rst iat=104,122,120,101,r1=-56.8,r2=-46.8,r3=-16.8,r4=-6.8,&end
&rst iat=122,120,101,103,r1=-5.3,r2=4.7,r3=34.7,r4=44.7,&end
&rst iat=120,101,103,104,r1=-22.7,r2=-12.7,r3=17.3,r4=27.3,&end
#
&rst iat=290,292,293,311,r1=-48.5,r2=-38.5,r3=-8.5,r4=1.5,&end
&rst iat=292,293,311,309,r1=9.7,r2=19.7,r3=49.7,r4=59.7,&end
&rst iat=293,311,309,290,r1=-56.8,r2=-46.8,r3=-16.8,r4=-6.8,&end
&rst iat=311,309,290,292,r1=-5.3,r2=4.7,r3=34.7,r4=44.7,&end
&rst iat=309,290,292,293,r1=-22.7,r2=-12.7,r3=17.3,r4=27.3,&end
# sugar torsion C5,C11
&rst iat=133,135,136,152,r1=-45.4,r2=-35.4,r3=-5.4,r4=4.6,&end
&rst iat=135,136,152,150,r1=7.6,r2=17.6,r3=47.6,r4=57.6,&end
&rst iat=136,152,150,133,r1=-56.4,r2=-46.4,r3=-16.4,r4=-6.4,&end
&rst iat=152,150,133,135,r1=-4.1,r2=5.9,r3=35.9,r4=45.9,&end
&rst iat=150,133,135,136,r1=-25.5,r2=-15.5,r3=14.5,r4=24.5,&end
#
&rst iat=322,324,325,341,r1=-45.4,r2=-35.4,r3=-5.4,r4=4.6,&end
&rst iat=324,325,341,339,r1=7.6,r2=17.6,r3=47.6,r4=57.6,&end
&rst iat=325,341,339,322,r1=-56.4,r2=-46.4,r3=-16.4,r4=-6.4,&end
&rst iat=341,339,322,324,r1=-4.1,r2=5.9,r3=35.9,r4=45.9,&end
&rst iat=339,322,324,325,r1=-25.5,r2=-15.5,r3=14.5,r4=24.5,&end
# sugar torsion G6,G12
&rst iat=163,165,166,185,r1=-40.1,r2=-30.1,r3=-0.1,r4=9.9,&end
&rst iat=165,166,185,183,r1=4.7,r2=14.7,r3=44.7,r4=54.7,&end
&rst iat=166,185,183,163,r1=-56.7,r2=-46.7,r3=-16.7,r4=-6.7,&end
&rst iat=185,183,163,165,r1=-0.6,r2=9.4,r3=39.4,r4=49.4,&end
&rst iat=183,163,165,166,r1=-31.0,r2=-21.0,r3=9.0,r4=19.0,&end
#
&rst iat=352,354,355,374,r1=-40.1,r2=-30.1,r3=-0.1,r4=9.9,&end
&rst iat=354,355,374,372,r1=4.7,r2=14.7,r3=44.7,r4=54.7,&end
&rst iat=355,374,372,352,r1=-56.7,r2=-46.7,r3=-16.7,r4=-6.7,&end
&rst iat=374,372,352,354,r1=-0.6,r2=9.4,r3=39.4,r4=49.4,&end
&rst iat=372,352,354,355,r1=-31.0,r2=-21.0,r3=9.0,r4=19.0,&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=-59.0,r2=-49.0,r3=-19.0,r4=-9.0,
rk2=50,rk3=50,&end
&rst iat=6,23,28,29,r1=-180.0,r2=-170.0,r3=-140.0,r4=-130.0,&end
&rst iat=213,212,217,218,r1=-59.0,r2=-49.0,r3=-19.0,r4=-9.0,&end
&rst iat=195,212,217,218,r1=-180.0,r2=-170.0,r3=-140.0,r4=-130.0,&end
#
# from G2 and G8; C4' and C3'
# &rst iat=29,32,33,36,r1=-196.0,r2=-186.0,r3=-156.0,r4=-146.0,&end
&rst iat=29,32,33,36,r1=146.0,r2=156.0,r3=186.0,r4=196.0,&end
&rst iat=36,56,61,62,r1=-196.0,r2=-186.0,r3=-156.0,r4=-146.0,&end
&rst iat=57,56,61,62,r1=-78.0,r2=-68.0,r3=-38.0,r4=-28.0,&end
# &rst iat=218,221,222,225,r1=-196.0,r2=-186.0,r3=-156.0,r4=-146.0,&end
&rst iat=218,221,222,225,r1=146.0,r2=156.0,r3=186.0,r4=196.0,&end
&rst iat=225,245,250,251,r1=-196.0,r2=-186.0,r3=-156.0,r4=-146.0,&end
&rst iat=246,245,250,251,r1=-78.0,r2=-68.0,r3=-38.0,r4=-28.0,&end
#
# from T3 and T9; C4' and C3'
# &rst iat=62,65,66,69,r1=-179.0,r2=-169.0,r3=-139.0,r4=-129.0,&end
&rst iat=62,65,66,69,r1=129.0,r2=139.0,r3=169.0,r4=179.0,&end
&rst iat=69,88,93,94,r1=-179.0,r2=-169.0,r3=-139.0,r4=-129.0,&end
&rst iat=89,88,93,94,r1=-60.0,r2=-50.0,r3=-20.0,r4=-10.0,&end
# &rst iat=251,254,255,258,r1=-179.0,r2=-169.0,r3=-139.0,r4=-129.0,&end
&rst iat=251,254,255,258,r1=129.0,r2=139.0,r3=169.0,r4=179.0,&end
&rst iat=258,277,282,283,r1=-179.0,r2=-169.0,r3=-139.0,r4=-129.0,&end
&rst iat=278,277,282,283,r1=-60.0,r2=-50.0,r3=-20.0,r4=-10.0,&end
#
# from A4 and A10; C4' and C3'
# &rst iat=94,97,98,101,r1=-194.0,r2=-184.0,r3=-154.0,r4=-144.0,&end
&rst iat=94,97,98,101,r1=144.0,r2=154.0,r3=184.0,r4=194.0,&end
&rst iat=101,120,125,126,r1=-194.0,r2=-184.0,r3=-154.0,r4=-144.0,&end
&rst iat=121,120,125,126,r1=-75.0,r2=-65.0,r3=-35.0,r4=-25.0,&end
# &rst iat=283,286,287,290,r1=-194.0,r2=-184.0,r3=-154.0,r4=-144.0,&end
&rst iat=283,286,287,290,r1=144.0,r2=154.0,r3=184.0,r4=194.0,&end
&rst iat=290,309,314,315,r1=-194.0,r2=-184.0,r3=-154.0,r4=-144.0,&end
&rst iat=310,309,314,315,r1=-75.0,r2=-65.0,r3=-35.0,r4=-25.0,&end
#
# from C5 and C11; C4' and C3'
# &rst iat=126,129,130,133,r1=-181.0,r2=-171.0,r3=-141.0,r4=-131.0,&end
&rst iat=126,129,130,133,r1=131.0,r2=141.0,r3=171.0,r4=181.0,&end
&rst iat=133,150,155,156,r1=-181.0,r2=-171.0,r3=-141.0,r4=-131.0,&end
&rst iat=151,150,155,156,r1=-64.0,r2=-54.0,r3=-24.0,r4=-14.0,&end
# &rst iat=315,318,319,322,r1=-181.0,r2=-171.0,r3=-141.0,r4=-131.0,&end
&rst iat=315,318,319,322,r1=131.0,r2=141.0,r3=171.0,r4=181.0,&end
&rst iat=322,339,344,345,r1=-181.0,r2=-171.0,r3=-141.0,r4=-131.0,&end
&rst iat=340,339,344,345,r1=-64.0,r2=-54.0,r3=-24.0,r4=-14.0,&end
#
# from G6 and G12; C4'
# &rst iat=156,159,160,163,r1=-177.0,r2=-167.0,r3=-137.0,r4=-127.0,
# rk2=50,rk3=50,&end
&rst iat=156,159,160,163,r1=127.0,r2=137.0,r3=167.0,r4=177.0,
rk2=50,rk3=50,&end
# &rst iat=345,348,349,352,r1=-177.0,r2=-167.0,r3=-137.0,r4=-127.0,
# rk2=50,rk3=50,&end
&rst iat=345,348,349,352,r1=127.0,r2=137.0,r3=167.0,r4=177.0,
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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