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 |
|
|
570865 |
2meq   |
18975 | cing | 1-original | 1 | XPLOR/CNS | dihedral angle |
!Dihedral Restraints
!Delta (Assuming A form through out_from Sam's GAAA paper)
assign (resid 1 and name c5') (resid 1 and name c4')
(resid 1 and name c3') (resid 1 and name o3') 1.0 84.00 10.0 2
assign (resid 2 and name c5') (resid 2 and name c4')
(resid 2 and name c3') (resid 2 and name o3') 1.0 84.00 10.0 2
assign (resid 3 and name c5') (resid 3 and name c4')
(resid 3 and name c3') (resid 3 and name o3') 1.0 84.00 10.0 2
assign (resid 4 and name c5') (resid 4 and name c4')
(resid 4 and name c3') (resid 4 and name o3') 1.0 84.00 10.0 2
assign (resid 5 and name c5') (resid 5 and name c4')
(resid 5 and name c3') (resid 5 and name o3') 1.0 84.00 10.0 2
assign (resid 6 and name c5') (resid 6 and name c4')
(resid 6 and name c3') (resid 6 and name o3') 1.0 84.00 20.0 2
assign (resid 7 and name c5') (resid 7 and name c4')
(resid 7 and name c3') (resid 7 and name o3') 1.0 84.00 20.0 2
assign (resid 8 and name c5') (resid 8 and name c4')
(resid 8 and name c3') (resid 8 and name o3') 1.0 84.00 20.0 2
assign (resid 9 and name c5') (resid 9 and name c4')
(resid 9 and name c3') (resid 9 and name o3') 1.0 157.00 40.0 2
assign (resid 10 and name c5') (resid 10 and name c4')
(resid 10 and name c3') (resid 10 and name o3') 1.0 157.00 40.0 2
assign (resid 11 and name c5') (resid 11 and name c4')
(resid 11 and name c3') (resid 11 and name o3') 1.0 84.00 20.0 2
assign (resid 12 and name c5') (resid 12 and name c4')
(resid 12 and name c3') (resid 12 and name o3') 1.0 157.00 40.0 2
assign (resid 13 and name c5') (resid 13 and name c4')
(resid 13 and name c3') (resid 13 and name o3') 1.0 84.00 20.0 2
assign (resid 14 and name c5') (resid 14 and name c4')
(resid 14 and name c3') (resid 14 and name o3') 1.0 84.00 20.0 2
assign (resid 15 and name c5') (resid 15 and name c4')
(resid 15 and name c3') (resid 15 and name o3') 1.0 84.00 10.0 2
assign (resid 16 and name c5') (resid 16 and name c4')
(resid 16 and name c3') (resid 16 and name o3') 1.0 84.00 10.0 2
assign (resid 17 and name c5') (resid 17 and name c4')
(resid 17 and name c3') (resid 17 and name o3') 1.0 84.00 10.0 2
assign (resid 18 and name c5') (resid 18 and name c4')
(resid 18 and name c3') (resid 18 and name o3') 1.0 84.00 10.0 2
assign (resid 19 and name c5') (resid 19 and name c4')
(resid 19 and name c3') (resid 19 and name o3') 1.0 84.00 10.0 2
!zeta and alpha Derived from P chemical shifts, where a downfield shifted P
!implies a trans conformation, otherwise constrain to exclude a trans conformation (0+/-120)
assign (resid 1 and name c3') (resid 1 and name o3')
(resid 2 and name p) (resid 2 and name o5') 1.0 -71 10.0 2 {*Zeta*}
assign (resid 1 and name o3') (resid 2 and name p)
(resid 2 and name o5') (resid 2 and name c5') 1.0 -62 10.0 2 {*alpha*}
assign (resid 2 and name c3') (resid 2 and name o3')
(resid 3 and name p) (resid 3 and name o5') 1.0 -71 10.0 2 {*Zeta*}
assign (resid 2 and name o3') (resid 3 and name p)
(resid 3 and name o5') (resid 3 and name c5') 1.0 -62 10.0 2 {*alpha*}
assign (resid 3 and name c3') (resid 3 and name o3')
(resid 4 and name p) (resid 4 and name o5') 1.0 -71 10.0 2 {*Zeta*}
assign (resid 3 and name o3') (resid 4 and name p)
(resid 4 and name o5') (resid 4 and name c5') 1.0 -62 10.0 2 {*alpha*}
assign (resid 4 and name c3') (resid 4 and name o3')
(resid 5 and name p) (resid 5 and name o5') 1.0 -71 10.0 2 {*Zeta*}
assign (resid 4 and name o3') (resid 5 and name p)
(resid 5 and name o5') (resid 5 and name c5') 1.0 -62 10.0 2 {*alpha*}
assign (resid 5 and name c3') (resid 5 and name o3')
(resid 6 and name p) (resid 6 and name o5') 1.0 0 120 2 {*Zeta*}
assign (resid 5 and name o3') (resid 6 and name p)
(resid 6 and name o5') (resid 6 and name c5') 1.0 0 120 2 {*alpha*}
assign(resid 6 and name c3') (resid 6 and name o3')
(resid 7 and name p) (resid 7 and name o5') 1.0 0 120 2 {*Zeta*}
assign (resid 6 and name o3') (resid 7 and name p)
(resid 7 and name o5') (resid 7 and name c5') 1.0 0 120 2 {*alpha*}
assign (resid 7 and name c3') (resid 7 and name o3')
(resid 8 and name p) (resid 8 and name o5') 1.0 0 120 2 {*Zeta*}
assign (resid 7 and name o3') (resid 8 and name p)
(resid 8 and name o5') (resid 8 and name c5') 1.0 0 120 2 {*alpha*}
assign (resid 8 and name c3') (resid 8 and name o3')
(resid 9 and name p) (resid 9 and name o5') 1.0 0 120 2 {*Zeta*}
assign (resid 8 and name o3') (resid 9 and name p)
(resid 9 and name o5') (resid 9 and name c5') 1.0 0 120 2 {*alpha*}
assign (resid 9 and name c3') (resid 9 and name o3')
(resid 10 and name p) (resid 10 and name o5') 1.0 0 120 2 {*Zeta*}
assign (resid 9 and name o3') (resid 10 and name p)
(resid 10 and name o5') (resid 10 and name c5') 1.0 0 120 2 {*alpha*}
assign (resid 10 and name c3') (resid 10 and name o3')
(resid 11 and name p) (resid 11 and name o5') 1.0 0 120 2 {*Zeta*}
assign (resid 10 and name o3') (resid 11 and name p)
(resid 11 and name o5') (resid 11 and name c5') 1.0 0 120 2 {*alpha*}
assign (resid 11 and name c3') (resid 11 and name o3')
(resid 12 and name p) (resid 12 and name o5') 1.0 0 120 2 {*Zeta*}
assign (resid 11 and name o3') (resid 12 and name p)
(resid 12 and name o5') (resid 12 and name c5') 1.0 0 120 2 {*alpha*}
assign (resid 12 and name c3') (resid 12 and name o3')
(resid 13 and name p) (resid 13 and name o5') 1.0 0 120 2 {*Zeta*}
assign (resid 12 and name o3') (resid 13 and name p)
(resid 13 and name o5') (resid 13 and name c5') 1.0 0 120 2 {*alpha*}
assign (resid 13 and name c3') (resid 13 and name o3')
(resid 14 and name p) (resid 14 and name o5') 1.0 0 120 2 {*Zeta*}
assign (resid 13 and name o3') (resid 14 and name p)
(resid 14 and name o5') (resid 14 and name c5') 1.0 0 120 2 {*alpha*}
assign (resid 14 and name c3') (resid 14 and name o3')
(resid 15 and name p) (resid 15 and name o5') 1.0 0 120 2 {*Zeta*}
assign (resid 14 and name o3') (resid 15 and name p)
(resid 15 and name o5') (resid 15 and name c5') 1.0 0 120 2 {*alpha*}
assign (resid 15 and name c3') (resid 15 and name o3')
(resid 16 and name p) (resid 16 and name o5') 1.0 -71 10.0 2 {*Zeta*}
assign (resid 15 and name o3') (resid 16 and name p)
(resid 16 and name o5') (resid 16 and name c5') 1.0 -62 10.0 2 {*alpha*}
assign (resid 16 and name c3') (resid 16 and name o3')
(resid 17 and name p) (resid 17 and name o5') 1.0 -71 10.0 2 {*Zeta*}
assign (resid 16 and name o3') (resid 17 and name p)
(resid 17 and name o5') (resid 17 and name c5') 1.0 -62 10.0 2 {*alpha*}
assign (resid 17 and name c3') (resid 17 and name o3')
(resid 18 and name p) (resid 18 and name o5') 1.0 -71 10.0 2 {*Zeta*}
assign (resid 17 and name o3') (resid 18 and name p)
(resid 18 and name o5') (resid 18 and name c5') 1.0 -62 10.0 2 {*alpha*}
assign (resid 18 and name c3') (resid 18 and name o3')
(resid 19 and name p) (resid 19 and name o5') 1.0 -71 10.0 2 {*Zeta*}
assign (resid 18 and name o3') (resid 19 and name p)
(resid 19 and name o5') (resid 19 and name c5') 1.0 -62 10.0 2 {*alpha*}
!beta constraint to trans (180+/-40)if P-H5'/H5'' from 31P Hetcor are absent ,
!implies couplings <5Hz, if observed leave it unconstrained(Nucleic acids res, 2005, vol 33, No 22)
assign (resid 2 and name p) (resid 2 and name o5')
(resid 2 and name c5') (resid 2 and name c4') 1.0 172 10.0 2 {*beta*}
assign (resid 3 and name p) (resid 3 and name o5')
(resid 3 and name c5') (resid 3 and name c4') 1.0 172 10.0 2 {*beta*}
assign (resid 4 and name p) (resid 4 and name o5')
(resid 4 and name c5') (resid 4 and name c4') 1.0 172 10.0 2 {*beta*}
assign (resid 5 and name p) (resid 5 and name o5')
(resid 5 and name c5') (resid 5 and name c4') 1.0 172 10.0 2 {*beta*}
assign (resid 6 and name p) (resid 6 and name o5')
(resid 6 and name c5') (resid 6 and name c4') 1.0 -180 90.0 2 {*beta*}
assign (resid 7 and name p) (resid 7 and name o5')
(resid 7 and name c5') (resid 7 and name c4') 1.0 -180 90.0 2 {*beta*}
assign (resid 8 and name p) (resid 8 and name o5')
(resid 8 and name c5') (resid 8 and name c4') 1.0 -180 90.0 2 {*beta*}
assign (resid 9 and name p) (resid 9 and name o5')
(resid 9 and name c5') (resid 9 and name c4') 1.0 -180 90.0 2 {*beta*}
assign (resid 10 and name p) (resid 10 and name o5')
(resid 10 and name c5') (resid 10 and name c4') 1.0 -180 90.0 2 {*beta*}
assign (resid 11 and name p) (resid 11 and name o5')
(resid 11 and name c5') (resid 11 and name c4') 1.0 -180 90.0 2 {*beta*}
assign (resid 12 and name p) (resid 12 and name o5')
(resid 12 and name c5') (resid 12 and name c4') 1.0 -180 90.0 2 {*beta*}
assign (resid 13 and name p) (resid 13 and name o5')
(resid 13 and name c5') (resid 13 and name c4') 1.0 -180 90.0 2 {*beta*}
assign (resid 14 and name p) (resid 14 and name o5')
(resid 14 and name c5') (resid 14 and name c4') 1.0 -180 90.0 2 {*beta*}
assign (resid 15 and name p) (resid 15 and name o5')
(resid 15 and name c5') (resid 15 and name c4') 1.0 172 10.0 2 {*beta*}
assign (resid 16 and name p) (resid 16 and name o5')
(resid 16 and name c5') (resid 16 and name c4') 1.0 172 10.0 2 {*beta*}
assign (resid 17 and name p) (resid 17 and name o5')
(resid 17 and name c5') (resid 17 and name c4') 1.0 172 10.0 2 {*beta*}
assign (resid 18 and name p) (resid 18 and name o5')
(resid 18 and name c5') (resid 18 and name c4') 1.0 172 10.0 2 {*beta*}
assign (resid 19 and name p) (resid 19 and name o5')
(resid 19 and name c5') (resid 19 and name c4') 1.0 172 10.0 2 {*beta*}
!Gamma ,in DQF COSY if H4'-H5'/H5'' peaks were absent implies <5Hz,
! restrain gamma to gauche+ (60+/-20), if H4'-H5'or H4'-H5'' present and equal intesity then,
! couplings >5Hz constraint to include both the trans and gauche- (-120+/-120),
! if weak, unobservable, and unequal H4'-H5'or H4'-H5'' NOE intensities,
!implies conformational averaging, dont constrain
!We used 120+/-120 for the unseen gammas to exclude gauche- which is very rare.
!(Nucleic acids res, 2005, vol 33, No 22)
assign (resid 1 and name o5') (resid 1 and name c5')
(resid 1 and name c4') (resid 1 and name c3') 1.0 60 10.0 2 {*gamma}
assign (resid 2 and name o5') (resid 2 and name c5')
(resid 2 and name c4') (resid 2 and name c3') 1.0 60 10.0 2 {*gamma}
assign (resid 3 and name o5') (resid 3 and name c5')
(resid 3 and name c4') (resid 3 and name c3') 1.0 60 10.0 2 {*gamma}
assign (resid 4 and name o5') (resid 4 and name c5')
(resid 4 and name c4') (resid 4 and name c3') 1.0 60 10.0 2 {*gamma}
assign (resid 5 and name o5') (resid 5 and name c5')
(resid 5 and name c4') (resid 5 and name c3') 1.0 60 10.0 2 {*gamma}
assign (resid 6 and name o5') (resid 6 and name c5')
(resid 6 and name c4') (resid 6 and name c3') 1.0 120 120.0 2 {*gamma}
assign (resid 7 and name o5') (resid 7 and name c5')
(resid 7 and name c4') (resid 7 and name c3') 1.0 120 120.0 2 {*gamma}
assign (resid 8 and name o5') (resid 8 and name c5')
(resid 8 and name c4') (resid 8 and name c3') 1.0 120 120.0 2 {*gamma}
assign (resid 9 and name o5') (resid 9 and name c5')
(resid 9 and name c4') (resid 9 and name c3') 1.0 120 120.0 2 {*gamma}
assign (resid 10 and name o5') (resid 10 and name c5')
(resid 10 and name c4') (resid 10 and name c3') 1.0 120 120.0 2 {*gamma}
assign (resid 11 and name o5') (resid 11 and name c5')
(resid 11 and name c4') (resid 11 and name c3') 1.0 120 120.0 2 {*gamma}
assign (resid 12 and name o5') (resid 12 and name c5')
(resid 12 and name c4') (resid 12 and name c3') 1.0 120 120.0 2 {*gamma}
assign (resid 13 and name o5') (resid 13 and name c5')
(resid 13 and name c4') (resid 13 and name c3') 1.0 120 120.0 2 {*gamma}
assign (resid 14 and name o5') (resid 14 and name c5')
(resid 14 and name c4') (resid 14 and name c3') 1.0 120 120 2 {*gamma}
assign (resid 15 and name o5') (resid 15 and name c5')
(resid 15 and name c4') (resid 15 and name c3') 1.0 60 10.0 2 {*gamma}
assign (resid 16 and name o5') (resid 16 and name c5')
(resid 16 and name c4') (resid 16 and name c3') 1.0 60 10.0 2 {*gamma}
assign (resid 17 and name o5') (resid 17 and name c5')
(resid 17 and name c4') (resid 17 and name c3') 1.0 60 10.0 2 {*gamma}
assign (resid 18 and name o5') (resid 18 and name c5')
(resid 18 and name c4') (resid 18 and name c3') 1.0 60 10.0 2 {*gamma}
assign (resid 19 and name o5') (resid 19 and name c5')
(resid 19 and name c4') (resid 19 and name c3') 1.0 60 10.0 2 {*gamma}
!Epsilon, these values include both trans and gauche minus since P-H3' were >5Hz
! in 31P Hetcor (Nucleic acids res, 2005, vol 33, No 22),
! you can constrain to (-120+/-120 to exclude gauche+)
assign (resid 1 and name c4') (resid 1 and name c3')
(resid 1 and name o3') (resid 2 and name p) 1.0 -160 10.0 2 {*epsilon}
assign (resid 2 and name c4') (resid 2 and name c3')
(resid 2 and name o3') (resid 3 and name p) 1.0 -160 10.0 2 {*epsilon}
assign (resid 3 and name c4') (resid 3 and name c3')
(resid 3 and name o3') (resid 4 and name p) 1.0 -160 10.0 2 {*epsilon}
assign (resid 4 and name c4') (resid 4 and name c3')
(resid 4 and name o3') (resid 5 and name p) 1.0 -160 10.0 2 {*epsilon}
assign (resid 5 and name c4') (resid 5 and name c3')
(resid 5 and name o3') (resid 6 and name p) 1.0 -120 120.0 2 {*epsilon}
assign (resid 6 and name c4') (resid 6 and name c3')
(resid 6 and name o3') (resid 7 and name p) 1.0 -120 120.0 2 {*epsilon}
assign (resid 7 and name c4') (resid 7 and name c3')
(resid 7 and name o3') (resid 8 and name p) 1.0 -120 120.0 2 {*epsilon}
assign (resid 8 and name c4') (resid 8 and name c3')
(resid 8 and name o3') (resid 9 and name p) 1.0 -120 120.0 2 {*epsilon}
assign (resid 9 and name c4') (resid 9 and name c3')
(resid 9 and name o3') (resid 10 and name p) 1.0 -120 120.0 2 {*epsilon}
assign (resid 10 and name c4') (resid 10 and name c3')
(resid 10 and name o3') (resid 11 and name p) 1.0 -120 120.0 2 {*epsilon}
assign (resid 11 and name c4') (resid 11 and name c3')
(resid 11 and name o3') (resid 12 and name p) 1.0 -120 120.0 2 {*epsilon}
assign (resid 12 and name c4') (resid 12 and name c3')
(resid 12 and name o3') (resid 13 and name p) 1.0 -120 120.0 2 {*epsilon}
assign (resid 13 and name c4') (resid 13 and name c3')
(resid 13 and name o3') (resid 14 and name p) 1.0 -120 120.0 2 {*epsilon}
assign (resid 14 and name c4') (resid 14 and name c3')
(resid 14 and name o3') (resid 15 and name p) 1.0 -120 120.0 2 {*epsilon}
assign (resid 15 and name c4') (resid 15 and name c3')
(resid 15 and name o3') (resid 16 and name p) 1.0 -160 10.0 2 {*epsilon}
assign (resid 16 and name c4') (resid 16 and name c3')
(resid 16 and name o3') (resid 17 and name p) 1.0 -160 10.0 2 {*epsilon}
assign (resid 17 and name c4') (resid 17 and name c3')
(resid 17 and name o3') (resid 18 and name p) 1.0 -160 10.0 2 {*epsilon}
assign (resid 18 and name c4') (resid 18 and name c3')
(resid 18 and name o3') (resid 19 and name p) 1.0 -160 10.0 2 {*epsilon}
!From H1'-H8/H6 peak volume in NOESY ,All uniform imply anti conformation,
!(j.mol.biol (2005)351,371-382)
!G1 chi
assign (resid 1 and name O4') (resid 1 and name C1')
(resid 1 and name N9 ) (resid 1 and name C4 ) 1.0 -160 10.0 2
!G2 chi
assign (resid 2 and name O4') (resid 2 and name C1')
(resid 2 and name N9 ) (resid 2 and name C4 ) 1.0 -160 10.0 2
! C3 chi
assign (resid 3 and name O4') (resid 3 and name C1')
(resid 3 and name N1 ) (resid 3 and name C2 ) 1.0 -160 10.0 2
! C4 chi
assign (resid 4 and name O4') (resid 4 and name C1')
(resid 4 and name N1 ) (resid 4 and name C2 ) 1.0 -160 10.0 2
!G5 chi
assign (resid 5 and name O4') (resid 5 and name C1')
(resid 5 and name N9 ) (resid 5 and name C4 ) 1.0 -160 10.0 2
! U6 chi
assign (resid 6 and name O4') (resid 6 and name C1')
(resid 6 and name C5 ) (resid 6 and name C4 ) 1 -110 110 2
! A7 chi
assign (resid 7 and name O4') (resid 7 and name C1')
(resid 7 and name N9 ) (resid 7 and name C4 ) 1 -110 110 2
! A8 chi
assign (resid 8 and name O4') (resid 8 and name C1')
(resid 8 and name N9 ) (resid 8 and name C4 ) 1 -110 110 2
! C9 chi
assign (resid 9 and name O4') (resid 9 and name C1')
(resid 9 and name N1 ) (resid 9 and name C2 ) 1 -110 110 2
! U10 chi
assign (resid 10 and name O4') (resid 10 and name C1')
(resid 10 and name C5 ) (resid 10 and name C4 ) 1 -110 110 2
! A11 chi
assign (resid 11 and name O4') (resid 11 and name C1')
(resid 11 and name N9 ) (resid 11 and name C4 ) 1 -110 110 2
! U12 chi
assign (resid 12 and name O4') (resid 12 and name C1')
(resid 12 and name C5 ) (resid 12 and name C4 ) 1 -110 110 2
! A13 chi
assign (resid 13 and name O4') (resid 13 and name C1')
(resid 13 and name N9 ) (resid 13 and name C4 ) 1 -110 110 2
! A14 chi
assign (resid 14 and name O4') (resid 14 and name C1')
(resid 14 and name N9 ) (resid 14 and name C4 ) 1 -110 110 2
! C15 chi
assign (resid 15 and name O4') (resid 15 and name C1')
(resid 15 and name N1 ) (resid 15 and name C2 ) 1.0 -160 10.0 2
!G16 chi
assign (resid 16 and name O4') (resid 16 and name C1')
(resid 16 and name N9 ) (resid 16 and name C4 ) 1.0 -160 10.0 2
!G17 chi
assign (resid 17 and name O4') (resid 17 and name C1')
(resid 17 and name N9 ) (resid 17 and name C4 ) 1.0 -160 10.0 2
! U18 chi
assign (resid 18 and name O4') (resid 18 and name C1')
(resid 18 and name N1 ) (resid 18 and name C2 ) 1.0 -160 10.0 2
! C19 chi
assign (resid 19 and name O4') (resid 19 and name C1')
(resid 19 and name N1 ) (resid 19 and name C2 ) 1.0 -160 10.0 2
!H69UUU NOE Restraints at 25C (Jun Jiang)
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