NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | position | program | type |
|
|
2975 |
1d0t   |
cing | 1-original | 3 | XPLOR/CNS | dihedral angle |
!********************************************************************
!
!sugar pucker constraints (A7 is c2'-endo)
!
!********************************************************************
!
! G1 - 3' endo
!
assign (segid R17S and resid 1 and name O4')
(segid R17S and resid 1 and name C4')
(segid R17S and resid 1 and name C3')
(segid R17S and resid 1 and name C2') 30.0 -36.2 3.0 2
assign (segid R17S and resid 1 and name C4')
(segid R17S and resid 1 and name C3')
(segid R17S and resid 1 and name C2')
(segid R17S and resid 1 and name C1') 30.0 37.3 3.0 2
assign (segid R17S and resid 1 and name C3')
(segid R17S and resid 1 and name C2')
(segid R17S and resid 1 and name C1')
(segid R17S and resid 1 and name O4') 30.0 -25.8 3.0 2
assign (segid R17S and resid 1 and name C2')
(segid R17S and resid 1 and name C1')
(segid R17S and resid 1 and name O4')
(segid R17S and resid 1 and name C4') 30.0 3.4 3.0 2
assign (segid R17S and resid 1 and name C1')
(segid R17S and resid 1 and name O4')
(segid R17S and resid 1 and name C4')
(segid R17S and resid 1 and name C3') 30.0 20.7 3.0 2
!
! G2 - 3' endo
!
assign (segid R17S and resid 2 and name O4')
(segid R17S and resid 2 and name C4')
(segid R17S and resid 2 and name C3')
(segid R17S and resid 2 and name C2') 30.0 -36.2 3.0 2
assign (segid R17S and resid 2 and name C4')
(segid R17S and resid 2 and name C3')
(segid R17S and resid 2 and name C2')
(segid R17S and resid 2 and name C1') 30.0 37.3 3.0 2
assign (segid R17S and resid 2 and name C3')
(segid R17S and resid 2 and name C2')
(segid R17S and resid 2 and name C1')
(segid R17S and resid 2 and name O4') 30.0 -25.8 3.0 2
assign (segid R17S and resid 2 and name C2')
(segid R17S and resid 2 and name C1')
(segid R17S and resid 2 and name O4')
(segid R17S and resid 2 and name C4') 30.0 3.4 3.0 2
assign (segid R17S and resid 2 and name C1')
(segid R17S and resid 2 and name O4')
(segid R17S and resid 2 and name C4')
(segid R17S and resid 2 and name C3') 30.0 20.7 3.0 2
!
! G3 - 3' endo
!
assign (segid R17S and resid 3 and name O4')
(segid R17S and resid 3 and name C4')
(segid R17S and resid 3 and name C3')
(segid R17S and resid 3 and name C2') 30.0 -36.2 3.0 2
assign (segid R17S and resid 3 and name C4')
(segid R17S and resid 3 and name C3')
(segid R17S and resid 3 and name C2')
(segid R17S and resid 3 and name C1') 30.0 37.3 3.0 2
assign (segid R17S and resid 3 and name C3')
(segid R17S and resid 3 and name C2')
(segid R17S and resid 3 and name C1')
(segid R17S and resid 3 and name O4') 30.0 -25.8 3.0 2
assign (segid R17S and resid 3 and name C2')
(segid R17S and resid 3 and name C1')
(segid R17S and resid 3 and name O4')
(segid R17S and resid 3 and name C4') 30.0 3.4 3.0 2
assign (segid R17S and resid 3 and name C1')
(segid R17S and resid 3 and name O4')
(segid R17S and resid 3 and name C4')
(segid R17S and resid 3 and name C3') 30.0 20.7 3.0 2
!
! A4 - 3' endo
!
assign (segid R17S and resid 4 and name O4')
(segid R17S and resid 4 and name C4')
(segid R17S and resid 4 and name C3')
(segid R17S and resid 4 and name C2') 30.0 -36.2 3.0 2
assign (segid R17S and resid 4 and name C4')
(segid R17S and resid 4 and name C3')
(segid R17S and resid 4 and name C2')
(segid R17S and resid 4 and name C1') 30.0 37.3 3.0 2
assign (segid R17S and resid 4 and name C3')
(segid R17S and resid 4 and name C2')
(segid R17S and resid 4 and name C1')
(segid R17S and resid 4 and name O4') 30.0 -25.8 3.0 2
assign (segid R17S and resid 4 and name C2')
(segid R17S and resid 4 and name C1')
(segid R17S and resid 4 and name O4')
(segid R17S and resid 4 and name C4') 30.0 3.4 3.0 2
assign (segid R17S and resid 4 and name C1')
(segid R17S and resid 4 and name O4')
(segid R17S and resid 4 and name C4')
(segid R17S and resid 4 and name C3') 30.0 20.7 3.0 2
!
! U5 - 3' endo
!
assign (segid R17S and resid 5 and name O4')
(segid R17S and resid 5 and name C4')
(segid R17S and resid 5 and name C3')
(segid R17S and resid 5 and name C2') 30.0 -36.2 3.0 2
assign (segid R17S and resid 5 and name C4')
(segid R17S and resid 5 and name C3')
(segid R17S and resid 5 and name C2')
(segid R17S and resid 5 and name C1') 30.0 37.3 3.0 2
assign (segid R17S and resid 5 and name C3')
(segid R17S and resid 5 and name C2')
(segid R17S and resid 5 and name C1')
(segid R17S and resid 5 and name O4') 30.0 -25.8 3.0 2
assign (segid R17S and resid 5 and name C2')
(segid R17S and resid 5 and name C1')
(segid R17S and resid 5 and name O4')
(segid R17S and resid 5 and name C4') 30.0 3.4 3.0 2
assign (segid R17S and resid 5 and name C1')
(segid R17S and resid 5 and name O4')
(segid R17S and resid 5 and name C4')
(segid R17S and resid 5 and name C3') 30.0 20.7 3.0 2
!
! C6 - 3' endo
!
assign (segid R17S and resid 6 and name O4')
(segid R17S and resid 6 and name C4')
(segid R17S and resid 6 and name C3')
(segid R17S and resid 6 and name C2') 30.0 -36.2 3.0 2
assign (segid R17S and resid 6 and name C4')
(segid R17S and resid 6 and name C3')
(segid R17S and resid 6 and name C2')
(segid R17S and resid 6 and name C1') 30.0 37.3 3.0 2
assign (segid R17S and resid 6 and name C3')
(segid R17S and resid 6 and name C2')
(segid R17S and resid 6 and name C1')
(segid R17S and resid 6 and name O4') 30.0 -25.8 3.0 2
assign (segid R17S and resid 6 and name C2')
(segid R17S and resid 6 and name C1')
(segid R17S and resid 6 and name O4')
(segid R17S and resid 6 and name C4') 30.0 3.4 3.0 2
assign (segid R17S and resid 6 and name C1')
(segid R17S and resid 6 and name O4')
(segid R17S and resid 6 and name C4')
(segid R17S and resid 6 and name C3') 30.0 20.7 3.0 2
!
! A7 - exchanging but 2'-endo here
!
assign (segid R17S and resid 7 and name O4')
(segid R17S and resid 7 and name C4')
(segid R17S and resid 7 and name C3')
(segid R17S and resid 7 and name C2') 30.0 33.3 3.0 2
assign (segid R17S and resid 7 and name C4')
(segid R17S and resid 7 and name C3')
(segid R17S and resid 7 and name C2')
(segid R17S and resid 7 and name C1') 30.0 -34.9 3.0 2
assign (segid R17S and resid 7 and name C3')
(segid R17S and resid 7 and name C2')
(segid R17S and resid 7 and name C1')
(segid R17S and resid 7 and name O4') 30.0 24.9 3.0 2
assign (segid R17S and resid 7 and name C2')
(segid R17S and resid 7 and name C1')
(segid R17S and resid 7 and name O4')
(segid R17S and resid 7 and name C4') 30.0 -4.2 3.0 2
assign (segid R17S and resid 7 and name C1')
(segid R17S and resid 7 and name O4')
(segid R17S and resid 7 and name C4')
(segid R17S and resid 7 and name C3') 30.0 -18.3 3.0 2
!
! C8 - 3' endo
!
assign (segid R17S and resid 8 and name O4')
(segid R17S and resid 8 and name C4')
(segid R17S and resid 8 and name C3')
(segid R17S and resid 8 and name C2') 30.0 -36.2 3.0 2
assign (segid R17S and resid 8 and name C4')
(segid R17S and resid 8 and name C3')
(segid R17S and resid 8 and name C2')
(segid R17S and resid 8 and name C1') 30.0 37.3 3.0 2
assign (segid R17S and resid 8 and name C3')
(segid R17S and resid 8 and name C2')
(segid R17S and resid 8 and name C1')
(segid R17S and resid 8 and name O4') 30.0 -25.8 3.0 2
assign (segid R17S and resid 8 and name C2')
(segid R17S and resid 8 and name C1')
(segid R17S and resid 8 and name O4')
(segid R17S and resid 8 and name C4') 30.0 3.4 3.0 2
assign (segid R17S and resid 8 and name C1')
(segid R17S and resid 8 and name O4')
(segid R17S and resid 8 and name C4')
(segid R17S and resid 8 and name C3') 30.0 20.7 3.0 2
!
! C9 - 3' endo
!
assign (segid R17S and resid 9 and name O4')
(segid R17S and resid 9 and name C4')
(segid R17S and resid 9 and name C3')
(segid R17S and resid 9 and name C2') 30.0 -36.2 3.0 2
assign (segid R17S and resid 9 and name C4')
(segid R17S and resid 9 and name C3')
(segid R17S and resid 9 and name C2')
(segid R17S and resid 9 and name C1') 30.0 37.3 3.0 2
assign (segid R17S and resid 9 and name C3')
(segid R17S and resid 9 and name C2')
(segid R17S and resid 9 and name C1')
(segid R17S and resid 9 and name O4') 30.0 -25.8 3.0 2
assign (segid R17S and resid 9 and name C2')
(segid R17S and resid 9 and name C1')
(segid R17S and resid 9 and name O4')
(segid R17S and resid 9 and name C4') 30.0 3.4 3.0 2
assign (segid R17S and resid 9 and name C1')
(segid R17S and resid 9 and name O4')
(segid R17S and resid 9 and name C4')
(segid R17S and resid 9 and name C3') 30.0 20.7 3.0 2
!
! A10 - 3' endo
!
assign (segid R17S and resid 10 and name O4')
(segid R17S and resid 10 and name C4')
(segid R17S and resid 10 and name C3')
(segid R17S and resid 10 and name C2') 30.0 -36.2 3.0 2
assign (segid R17S and resid 10 and name C4')
(segid R17S and resid 10 and name C3')
(segid R17S and resid 10 and name C2')
(segid R17S and resid 10 and name C1') 30.0 37.3 3.0 2
assign (segid R17S and resid 10 and name C3')
(segid R17S and resid 10 and name C2')
(segid R17S and resid 10 and name C1')
(segid R17S and resid 10 and name O4') 30.0 -25.8 3.0 2
assign (segid R17S and resid 10 and name C2')
(segid R17S and resid 10 and name C1')
(segid R17S and resid 10 and name O4')
(segid R17S and resid 10 and name C4') 30.0 3.4 3.0 2
assign (segid R17S and resid 10 and name C1')
(segid R17S and resid 10 and name O4')
(segid R17S and resid 10 and name C4')
(segid R17S and resid 10 and name C3') 30.0 20.7 3.0 2
!
! U11 - 2' endo
!
assign (segid R17S and resid 11 and name O4')
(segid R17S and resid 11 and name C4')
(segid R17S and resid 11 and name C3')
(segid R17S and resid 11 and name C2') 30.0 33.3 3.0 2
assign (segid R17S and resid 11 and name C4')
(segid R17S and resid 11 and name C3')
(segid R17S and resid 11 and name C2')
(segid R17S and resid 11 and name C1') 30.0 -34.9 3.0 2
assign (segid R17S and resid 11 and name C3')
(segid R17S and resid 11 and name C2')
(segid R17S and resid 11 and name C1')
(segid R17S and resid 11 and name O4') 30.0 24.9 3.0 2
assign (segid R17S and resid 11 and name C2')
(segid R17S and resid 11 and name C1')
(segid R17S and resid 11 and name O4')
(segid R17S and resid 11 and name C4') 30.0 -4.2 3.0 2
assign (segid R17S and resid 11 and name C1')
(segid R17S and resid 11 and name O4')
(segid R17S and resid 11 and name C4')
(segid R17S and resid 11 and name C3') 30.0 -18.3 3.0 2
!
! U12 - 2' endo
!
assign (segid R17S and resid 12 and name O4')
(segid R17S and resid 12 and name C4')
(segid R17S and resid 12 and name C3')
(segid R17S and resid 12 and name C2') 30.0 33.3 3.0 2
assign (segid R17S and resid 12 and name C4')
(segid R17S and resid 12 and name C3')
(segid R17S and resid 12 and name C2')
(segid R17S and resid 12 and name C1') 30.0 -34.9 3.0 2
assign (segid R17S and resid 12 and name C3')
(segid R17S and resid 12 and name C2')
(segid R17S and resid 12 and name C1')
(segid R17S and resid 12 and name O4') 30.0 24.9 3.0 2
assign (segid R17S and resid 12 and name C2')
(segid R17S and resid 12 and name C1')
(segid R17S and resid 12 and name O4')
(segid R17S and resid 12 and name C4') 30.0 -4.2 3.0 2
assign (segid R17S and resid 12 and name C1')
(segid R17S and resid 12 and name O4')
(segid R17S and resid 12 and name C4')
(segid R17S and resid 12 and name C3') 30.0 -18.3 3.0 2
!
! A13 - exchanging
!
assign (segid R17S and resid 13 and name O4')
(segid R17S and resid 13 and name C4')
(segid R17S and resid 13 and name C3')
(segid R17S and resid 13 and name C2') 30.0 -1.5 38.0 2
assign (segid R17S and resid 13 and name C4')
(segid R17S and resid 13 and name C3')
(segid R17S and resid 13 and name C2')
(segid R17S and resid 13 and name C1') 30.0 1.2 39.0 2
assign (segid R17S and resid 13 and name C3')
(segid R17S and resid 13 and name C2')
(segid R17S and resid 13 and name C1')
(segid R17S and resid 13 and name O4') 30.0 -0.5 29.0 2
assign (segid R17S and resid 13 and name C2')
(segid R17S and resid 13 and name C1')
(segid R17S and resid 13 and name O4')
(segid R17S and resid 13 and name C4') 30.0 -0.4 7.0 2
assign (segid R17S and resid 13 and name C1')
(segid R17S and resid 13 and name O4')
(segid R17S and resid 13 and name C4')
(segid R17S and resid 13 and name C3') 30.0 1.2 23.0 2
!
! G14 - 3' endo
!
assign (segid R17S and resid 14 and name O4')
(segid R17S and resid 14 and name C4')
(segid R17S and resid 14 and name C3')
(segid R17S and resid 14 and name C2') 30.0 -36.2 3.0 2
assign (segid R17S and resid 14 and name C4')
(segid R17S and resid 14 and name C3')
(segid R17S and resid 14 and name C2')
(segid R17S and resid 14 and name C1') 30.0 37.3 3.0 2
assign (segid R17S and resid 14 and name C3')
(segid R17S and resid 14 and name C2')
(segid R17S and resid 14 and name C1')
(segid R17S and resid 14 and name O4') 30.0 -25.8 3.0 2
assign (segid R17S and resid 14 and name C2')
(segid R17S and resid 14 and name C1')
(segid R17S and resid 14 and name O4')
(segid R17S and resid 14 and name C4') 30.0 3.4 3.0 2
assign (segid R17S and resid 14 and name C1')
(segid R17S and resid 14 and name O4')
(segid R17S and resid 14 and name C4')
(segid R17S and resid 14 and name C3') 30.0 20.7 3.0 2
!
! G15 - 3' endo
!
assign (segid R17S and resid 15 and name O4')
(segid R17S and resid 15 and name C4')
(segid R17S and resid 15 and name C3')
(segid R17S and resid 15 and name C2') 30.0 -36.2 3.0 2
assign (segid R17S and resid 15 and name C4')
(segid R17S and resid 15 and name C3')
(segid R17S and resid 15 and name C2')
(segid R17S and resid 15 and name C1') 30.0 37.3 3.0 2
assign (segid R17S and resid 15 and name C3')
(segid R17S and resid 15 and name C2')
(segid R17S and resid 15 and name C1')
(segid R17S and resid 15 and name O4') 30.0 -25.8 3.0 2
assign (segid R17S and resid 15 and name C2')
(segid R17S and resid 15 and name C1')
(segid R17S and resid 15 and name O4')
(segid R17S and resid 15 and name C4') 30.0 3.4 3.0 2
assign (segid R17S and resid 15 and name C1')
(segid R17S and resid 15 and name O4')
(segid R17S and resid 15 and name C4')
(segid R17S and resid 15 and name C3') 30.0 20.7 3.0 2
!
! G16 - 3' endo
!
assign (segid R17S and resid 16 and name O4')
(segid R17S and resid 16 and name C4')
(segid R17S and resid 16 and name C3')
(segid R17S and resid 16 and name C2') 30.0 -36.2 3.0 2
assign (segid R17S and resid 16 and name C4')
(segid R17S and resid 16 and name C3')
(segid R17S and resid 16 and name C2')
(segid R17S and resid 16 and name C1') 30.0 37.3 3.0 2
assign (segid R17S and resid 16 and name C3')
(segid R17S and resid 16 and name C2')
(segid R17S and resid 16 and name C1')
(segid R17S and resid 16 and name O4') 30.0 -25.8 3.0 2
assign (segid R17S and resid 16 and name C2')
(segid R17S and resid 16 and name C1')
(segid R17S and resid 16 and name O4')
(segid R17S and resid 16 and name C4') 30.0 3.4 3.0 2
assign (segid R17S and resid 16 and name C1')
(segid R17S and resid 16 and name O4')
(segid R17S and resid 16 and name C4')
(segid R17S and resid 16 and name C3') 30.0 20.7 3.0 2
!
! A17 - 3' endo
!
assign (segid R17S and resid 17 and name O4')
(segid R17S and resid 17 and name C4')
(segid R17S and resid 17 and name C3')
(segid R17S and resid 17 and name C2') 30.0 -36.2 3.0 2
assign (segid R17S and resid 17 and name C4')
(segid R17S and resid 17 and name C3')
(segid R17S and resid 17 and name C2')
(segid R17S and resid 17 and name C1') 30.0 37.3 3.0 2
assign (segid R17S and resid 17 and name C3')
(segid R17S and resid 17 and name C2')
(segid R17S and resid 17 and name C1')
(segid R17S and resid 17 and name O4') 30.0 -25.8 3.0 2
assign (segid R17S and resid 17 and name C2')
(segid R17S and resid 17 and name C1')
(segid R17S and resid 17 and name O4')
(segid R17S and resid 17 and name C4') 30.0 3.4 3.0 2
assign (segid R17S and resid 17 and name C1')
(segid R17S and resid 17 and name O4')
(segid R17S and resid 17 and name C4')
(segid R17S and resid 17 and name C3') 30.0 20.7 3.0 2
!
! U18 - 3' endo
!
assign (segid R17S and resid 18 and name O4')
(segid R17S and resid 18 and name C4')
(segid R17S and resid 18 and name C3')
(segid R17S and resid 18 and name C2') 30.0 -36.2 3.0 2
assign (segid R17S and resid 18 and name C4')
(segid R17S and resid 18 and name C3')
(segid R17S and resid 18 and name C2')
(segid R17S and resid 18 and name C1') 30.0 37.3 3.0 2
assign (segid R17S and resid 18 and name C3')
(segid R17S and resid 18 and name C2')
(segid R17S and resid 18 and name C1')
(segid R17S and resid 18 and name O4') 30.0 -25.8 3.0 2
assign (segid R17S and resid 18 and name C2')
(segid R17S and resid 18 and name C1')
(segid R17S and resid 18 and name O4')
(segid R17S and resid 18 and name C4') 30.0 3.4 3.0 2
assign (segid R17S and resid 18 and name C1')
(segid R17S and resid 18 and name O4')
(segid R17S and resid 18 and name C4')
(segid R17S and resid 18 and name C3') 30.0 20.7 3.0 2
!
! C19 - 3' endo
!
assign (segid R17S and resid 19 and name O4')
(segid R17S and resid 19 and name C4')
(segid R17S and resid 19 and name C3')
(segid R17S and resid 19 and name C2') 30.0 -36.2 3.0 2
assign (segid R17S and resid 19 and name C4')
(segid R17S and resid 19 and name C3')
(segid R17S and resid 19 and name C2')
(segid R17S and resid 19 and name C1') 30.0 37.3 3.0 2
assign (segid R17S and resid 19 and name C3')
(segid R17S and resid 19 and name C2')
(segid R17S and resid 19 and name C1')
(segid R17S and resid 19 and name O4') 30.0 -25.8 3.0 2
assign (segid R17S and resid 19 and name C2')
(segid R17S and resid 19 and name C1')
(segid R17S and resid 19 and name O4')
(segid R17S and resid 19 and name C4') 30.0 3.4 3.0 2
assign (segid R17S and resid 19 and name C1')
(segid R17S and resid 19 and name O4')
(segid R17S and resid 19 and name C4')
(segid R17S and resid 19 and name C3') 30.0 20.7 3.0 2
!
! U20 - 3' endo
!
assign (segid R17S and resid 20 and name O4')
(segid R17S and resid 20 and name C4')
(segid R17S and resid 20 and name C3')
(segid R17S and resid 20 and name C2') 30.0 -36.2 3.0 2
assign (segid R17S and resid 20 and name C4')
(segid R17S and resid 20 and name C3')
(segid R17S and resid 20 and name C2')
(segid R17S and resid 20 and name C1') 30.0 37.3 3.0 2
assign (segid R17S and resid 20 and name C3')
(segid R17S and resid 20 and name C2')
(segid R17S and resid 20 and name C1')
(segid R17S and resid 20 and name O4') 30.0 -25.8 3.0 2
assign (segid R17S and resid 20 and name C2')
(segid R17S and resid 20 and name C1')
(segid R17S and resid 20 and name O4')
(segid R17S and resid 20 and name C4') 30.0 3.4 3.0 2
assign (segid R17S and resid 20 and name C1')
(segid R17S and resid 20 and name O4')
(segid R17S and resid 20 and name C4')
(segid R17S and resid 20 and name C3') 30.0 20.7 3.0 2
!
! C21 - 3' endo (major conformation)
!
assign (segid R17S and resid 21 and name O4')
(segid R17S and resid 21 and name C4')
(segid R17S and resid 21 and name C3')
(segid R17S and resid 21 and name C2') 30.0 -36.2 3.0 2
assign (segid R17S and resid 21 and name C4')
(segid R17S and resid 21 and name C3')
(segid R17S and resid 21 and name C2')
(segid R17S and resid 21 and name C1') 30.0 37.3 3.0 2
assign (segid R17S and resid 21 and name C3')
(segid R17S and resid 21 and name C2')
(segid R17S and resid 21 and name C1')
(segid R17S and resid 21 and name O4') 30.0 -25.8 3.0 2
assign (segid R17S and resid 21 and name C2')
(segid R17S and resid 21 and name C1')
(segid R17S and resid 21 and name O4')
(segid R17S and resid 21 and name C4') 30.0 3.4 3.0 2
assign (segid R17S and resid 21 and name C1')
(segid R17S and resid 21 and name O4')
(segid R17S and resid 21 and name C4')
(segid R17S and resid 21 and name C3') 30.0 20.7 3.0 2
! backbone constraints for the thio-R17 hairpin
!
! ****************************************************************************
!
! beta
!
! ****************************************************************************
!
!
! G1 - no 5' phosphate
!
!
! G2 (definitely no H5'/H5'' peak in HetCor 120)
!
assign (segid R17S and resid 2 and name P )
(segid R17S and resid 2 and name O5')
(segid R17S and resid 2 and name C5')
(segid R17S and resid 2 and name C4') 30.0 -180 20.0 2
!
! G3 (definitely no H5'/H5'' peak in HetCor 120)
!
assign (segid R17S and resid 3 and name P )
(segid R17S and resid 3 and name O5')
(segid R17S and resid 3 and name C5')
(segid R17S and resid 3 and name C4') 30.0 -180 20.0 2
!
! A4 ?
!
! U5 (H5' is overlapped in HetCor 120)
!
! C6 (H5' is overlapped in HetCor 120)
!
! A7 (definite H5',H5'' peaks in HetCor 120)
!
! C8 (definite of H5'/H5'' peak in HetCor 120)
!
! C9 (weak H5' peak in HetCor 120)
!
! A10 (can *barely* make out H5'/H5'' peaks in noise of HetCor 120)
!
! U11 (definite H5' peak in HetCor 120)
!
! U12 (strong H5'/H5' peak in HetCor 120)
!
! A13 (definite H5',H5'' peaks in HetCor 120)
!
! G14 (definite H5',H5'' peaks in HetCor 120)
!
! G15 (definitely no H5'/H5'' peak in HetCor 120)
!
assign (segid R17S and resid 15 and name P )
(segid R17S and resid 15 and name O5')
(segid R17S and resid 15 and name C5')
(segid R17S and resid 15 and name C4') 30.0 -180 20.0 2
!
! G16 (definitely no H5'/H5'' peak in HetCor 120)
!
assign (segid R17S and resid 16 and name P )
(segid R17S and resid 16 and name O5')
(segid R17S and resid 16 and name C5')
(segid R17S and resid 16 and name C4') 30.0 -180 20.0 2
!
! A17 (definite H5' peak in HetCor 120)
!
! U18 (H5' peak is overlapped in HetCor 120)
!
! C19 (definitely no H5'/H5'' peak in HetCor 120)
!
assign (segid R17S and resid 19 and name P )
(segid R17S and resid 19 and name O5')
(segid R17S and resid 19 and name C5')
(segid R17S and resid 19 and name C4') 30.0 -180 20.0 2
!
! U20 (definitely no H5'/H5'' peak in HetCor 120)
!
assign (segid R17S and resid 20 and name P )
(segid R17S and resid 20 and name O5')
(segid R17S and resid 20 and name C5')
(segid R17S and resid 20 and name C4') 30.0 -180 20.0 2
!
! C21 (definitely no H5'/H5'' peak in HetCor 120, P-C4' 9-12 Hz)
!
assign (segid R17S and resid 21 and name P )
(segid R17S and resid 21 and name O5')
(segid R17S and resid 21 and name C5')
(segid R17S and resid 21 and name C4') 30.0 -180 20.0 2
!
! ****************************************************************************
!
! gamma
!
! ****************************************************************************
!
!
! G1 (doesn't really matter)
!
! G2 ?
!
! G3 ?
!
! A4 ?
!
! U5 (definitely no H4'-H5'/H5'' peaks in DQF-COSY)
!
assign (segid R17S and resid 5 and name O5')
(segid R17S and resid 5 and name C5')
(segid R17S and resid 5 and name C4')
(segid R17S and resid 5 and name C3') 30.0 60.0 20.0 2
!
! C6 (definitely no H4'-H5'/H5'' peaks in DQF-COSY,
! but unequal H4'-H5'/H5" peaks in 80 ms 3D NOESY)
!
! A7 ?
!
! C8 ?
!
! C9 ?
!
! A10 ?
!
! U11 (weak H4'-H5' peak in DQF-COSY,
! unequal H4'-H5'/H5" peaks in 80 ms 3D NOESY)
!
! U12 (definite H4'-H5'/H5'' peak 6-7 Hz in DQF-COSY)
!
! A13 (definite H4'-H5'' peak 5-6 Hz in DQF-COSY)
!
! G14 (definitely no H4'-H5'/H5'' peaks in DQF-COSY,
! but unequal H4'-H5'/H5" peaks in 80 ms 3D NOESY)
!
! G15 ?
!
! G16 ?
!
! A17 ?
!
! U18 ?
!
! C19 ?
!
! U20 ?
!
! C21 ?
!
! ****************************************************************************
!
! epsilon
!
! ****************************************************************************
!
!
! G1 (trans)
!
assign (segid R17S and resid 1 and name C4')
(segid R17S and resid 1 and name C3')
(segid R17S and resid 1 and name O3')
(segid R17S and resid 2 and name P ) 30.0 -145.0 20.0 2
!
! G2 (trans)
!
assign (segid R17S and resid 2 and name C4')
(segid R17S and resid 2 and name C3')
(segid R17S and resid 2 and name O3')
(segid R17S and resid 3 and name P ) 30.0 -145.0 20.0 2
!
! G3 (unsure)
!
assign (segid R17S and resid 3 and name C4')
(segid R17S and resid 3 and name C3')
(segid R17S and resid 3 and name O3')
(segid R17S and resid 4 and name P ) 30.0 -120.0 45.0 2
!
! A4 (unsure)
!
assign (segid R17S and resid 4 and name C4')
(segid R17S and resid 4 and name C3')
(segid R17S and resid 4 and name O3')
(segid R17S and resid 5 and name P ) 30.0 -120.0 45.0 2
!
! U5 (trans)
!
assign (segid R17S and resid 5 and name C4')
(segid R17S and resid 5 and name C3')
(segid R17S and resid 5 and name O3')
(segid R17S and resid 6 and name P ) 30.0 -145.0 20.0 2
!
! C6 (trans by C2'-P, but C4'-P... ?)
!
assign (segid R17S and resid 6 and name C4')
(segid R17S and resid 6 and name C3')
(segid R17S and resid 6 and name O3')
(segid R17S and resid 7 and name P ) 30.0 -120.0 45.0 2
!
! A7 (unsure)
!
assign (segid R17S and resid 7 and name C4')
(segid R17S and resid 7 and name C3')
(segid R17S and resid 7 and name O3')
(segid R17S and resid 8 and name P ) 30.0 -120.0 45.0 2
!
! C8 (unsure)
!
assign (segid R17S and resid 8 and name C4')
(segid R17S and resid 8 and name C3')
(segid R17S and resid 8 and name O3')
(segid R17S and resid 9 and name P ) 30.0 -120.0 45.0 2
!
! C9 (trans)
!
assign (segid R17S and resid 9 and name C4')
(segid R17S and resid 9 and name C3')
(segid R17S and resid 9 and name O3')
(segid R17S and resid 10 and name P ) 30.0 -145.0 20.0 2
!
! A10 (unsure)
!
assign (segid R17S and resid 10 and name C4')
(segid R17S and resid 10 and name C3')
(segid R17S and resid 10 and name O3')
(segid R17S and resid 11 and name P ) 30.0 -120.0 45.0 2
!
! U11 (unsure- might be switching)
!
assign (segid R17S and resid 11 and name C4')
(segid R17S and resid 11 and name C3')
(segid R17S and resid 11 and name O3')
(segid R17S and resid 12 and name P ) 30.0 -120.0 45.0 2
!
! U12 (gauche-)
!
assign (segid R17S and resid 12 and name C4')
(segid R17S and resid 12 and name C3')
(segid R17S and resid 12 and name O3')
(segid R17S and resid 13 and name P ) 30.0 -100.0 25.0 2
!
! A13 (unsure)
!
assign (segid R17S and resid 13 and name C4')
(segid R17S and resid 13 and name C3')
(segid R17S and resid 13 and name O3')
(segid R17S and resid 14 and name P ) 30.0 -120.0 45.0 2
!
! G14 (trans)
!
assign (segid R17S and resid 14 and name C4')
(segid R17S and resid 14 and name C3')
(segid R17S and resid 14 and name O3')
(segid R17S and resid 15 and name P ) 30.0 -145.0 20.0 2
!
! G15 (trans)
!
assign (segid R17S and resid 15 and name C4')
(segid R17S and resid 15 and name C3')
(segid R17S and resid 15 and name O3')
(segid R17S and resid 16 and name P ) 30.0 -145.0 20.0 2
!
! G16 (trans)
!
assign (segid R17S and resid 16 and name C4')
(segid R17S and resid 16 and name C3')
(segid R17S and resid 16 and name O3')
(segid R17S and resid 17 and name P ) 30.0 -145.0 20.0 2
!
! A17 (unsure)
!
assign (segid R17S and resid 17 and name C4')
(segid R17S and resid 17 and name C3')
(segid R17S and resid 17 and name O3')
(segid R17S and resid 18 and name P ) 30.0 -120.0 45.0 2
!
! U18 (unsure)
!
assign (segid R17S and resid 18 and name C4')
(segid R17S and resid 18 and name C3')
(segid R17S and resid 18 and name O3')
(segid R17S and resid 19 and name P ) 30.0 -120.0 45.0 2
!
! C19 (trans)
!
assign (segid R17S and resid 19 and name C4')
(segid R17S and resid 19 and name C3')
(segid R17S and resid 19 and name O3')
(segid R17S and resid 20 and name P ) 30.0 -145.0 20.0 2
!
! U20 (trans)
!
assign (segid R17S and resid 20 and name C4')
(segid R17S and resid 20 and name C3')
(segid R17S and resid 20 and name O3')
(segid R17S and resid 21 and name P ) 30.0 -145.0 20.0 2
!
! C21 (no constraint: no 3' phosphate in molecular model)
!
! ****************************************************************************
!
! alpha
!
! ****************************************************************************
!
! note: since all P31 shifts cluster together, alpha and zeta are being
! constrained to exclude the trans conformation
!
! G1 (no constraint: no 5' phosphate in molecular model)
!
! G2
!
assign (segid R17S and resid 1 and name O3')
(segid R17S and resid 2 and name P )
(segid R17S and resid 2 and name O5')
(segid R17S and resid 2 and name C5') 30.0 0.0 120.0 2
!
! G3
!
assign (segid R17S and resid 2 and name O3')
(segid R17S and resid 3 and name P )
(segid R17S and resid 3 and name O5')
(segid R17S and resid 3 and name C5') 30.0 0.0 120.0 2
!
! A4
!
assign (segid R17S and resid 3 and name O3')
(segid R17S and resid 4 and name P )
(segid R17S and resid 4 and name O5')
(segid R17S and resid 4 and name C5') 30.0 0.0 120.0 2
!
! U5
!
assign (segid R17S and resid 4 and name O3')
(segid R17S and resid 5 and name P )
(segid R17S and resid 5 and name O5')
(segid R17S and resid 5 and name C5') 30.0 0.0 120.0 2
!
! C6
!
assign (segid R17S and resid 5 and name O3')
(segid R17S and resid 6 and name P )
(segid R17S and resid 6 and name O5')
(segid R17S and resid 6 and name C5') 30.0 0.0 120.0 2
!
! A7
!
! C8
!
! C9
!
assign (segid R17S and resid 8 and name O3')
(segid R17S and resid 9 and name P )
(segid R17S and resid 9 and name O5')
(segid R17S and resid 9 and name C5') 30.0 0.0 120.0 2
!
! A10
!
! U11
!
! U12
!
! A13
!
! G14
!
! G15
!
assign (segid R17S and resid 14 and name O3')
(segid R17S and resid 15 and name P )
(segid R17S and resid 15 and name O5')
(segid R17S and resid 15 and name C5') 30.0 0.0 120.0 2
!
! G16
!
! A17
!
! U18
!
assign (segid R17S and resid 17 and name O3')
(segid R17S and resid 18 and name P )
(segid R17S and resid 18 and name O5')
(segid R17S and resid 18 and name C5') 30.0 0.0 120.0 2
!
! C19
!
assign (segid R17S and resid 18 and name O3')
(segid R17S and resid 19 and name P )
(segid R17S and resid 19 and name O5')
(segid R17S and resid 19 and name C5') 30.0 0.0 120.0 2
!
! C20
!
assign (segid R17S and resid 19 and name O3')
(segid R17S and resid 20 and name P )
(segid R17S and resid 20 and name O5')
(segid R17S and resid 20 and name C5') 30.0 0.0 120.0 2
!
! C21
!
assign (segid R17S and resid 20 and name O3')
(segid R17S and resid 21 and name P )
(segid R17S and resid 21 and name O5')
(segid R17S and resid 21 and name C5') 30.0 0.0 120.0 2
!
! ****************************************************************************
!
! zeta
!
! ****************************************************************************
!
! note: since all P31 shifts cluster together, alpha and zeta are being
! constrained to within exclude the trans conformation
!
! G1
!
assign (segid R17S and resid 1 and name C3')
(segid R17S and resid 1 and name O3')
(segid R17S and resid 2 and name P )
(segid R17S and resid 2 and name O5') 30.0 0.0 120.0 2
!
! G2
!
assign (segid R17S and resid 2 and name C3')
(segid R17S and resid 2 and name O3')
(segid R17S and resid 3 and name P )
(segid R17S and resid 3 and name O5') 30.0 0.0 120.0 2
!
! G3
!
assign (segid R17S and resid 3 and name C3')
(segid R17S and resid 3 and name O3')
(segid R17S and resid 4 and name P )
(segid R17S and resid 4 and name O5') 30.0 0.0 120.0 2
!
! A4
!
assign (segid R17S and resid 4 and name C3')
(segid R17S and resid 4 and name O3')
(segid R17S and resid 5 and name P )
(segid R17S and resid 5 and name O5') 30.0 0.0 120.0 2
!
! U5
!
assign (segid R17S and resid 5 and name C3')
(segid R17S and resid 5 and name O3')
(segid R17S and resid 6 and name P )
(segid R17S and resid 6 and name O5') 30.0 0.0 120.0 2
!
! C6
!
! A7
!
! C8
!
assign (segid R17S and resid 8 and name C3')
(segid R17S and resid 8 and name O3')
(segid R17S and resid 9 and name P )
(segid R17S and resid 9 and name O5') 30.0 0.0 120.0 2
!
! C9
!
! A10
!
! U11
!
! U12
!
! A13
!
! G14
!
assign (segid R17S and resid 14 and name C3')
(segid R17S and resid 14 and name O3')
(segid R17S and resid 15 and name P )
(segid R17S and resid 15 and name O5') 30.0 0.0 120.0 2
!
! G15
!
! G16
!
! A17
!
assign (segid R17S and resid 17 and name C3')
(segid R17S and resid 17 and name O3')
(segid R17S and resid 18 and name P )
(segid R17S and resid 18 and name O5') 30.0 0.0 120.0 2
!
! U18
!
assign (segid R17S and resid 18 and name C3')
(segid R17S and resid 18 and name O3')
(segid R17S and resid 19 and name P )
(segid R17S and resid 19 and name O5') 30.0 0.0 120.0 2
!
! C19
!
assign (segid R17S and resid 19 and name C3')
(segid R17S and resid 19 and name O3')
(segid R17S and resid 20 and name P )
(segid R17S and resid 20 and name O5') 30.0 0.0 120.0 2
!
! C20
!
assign (segid R17S and resid 20 and name C3')
(segid R17S and resid 20 and name O3')
(segid R17S and resid 21 and name P )
(segid R17S and resid 21 and name O5') 30.0 0.0 120.0 2
!
! C21 (no constraint: no 3' phosphate in molecular model)
!
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