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 |
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586057 |
2mjc   |
19716 | cing | 1-original | 3 | XPLOR/CNS | dihedral angle |
! chi 1 180
assign (resid 13 and name N ) (resid 13 and name CA )
(resid 13 and name CB ) (resid 13 and name SG ) 1.0 180.0 50.0 2
assign (resid 25 and name N ) (resid 25 and name CA )
(resid 25 and name CB ) (resid 25 and name SG ) 1.0 180.0 50.0 2
! chi 1 plus 60
assign (resid 16 and name N ) (resid 16 and name CA )
(resid 16 and name CB ) (resid 16 and name SG ) 1.0 60.0 50.0 2
assign (resid 20 and name N ) (resid 20 and name CA )
(resid 20 and name CB ) (resid 20 and name CG ) 1.0 60.0 50.0 2
assign (resid 24 and name N ) (resid 24 and name CA )
(resid 24 and name CB ) (resid 24 and name CG ) 1.0 60.0 50.0 2
assign (resid 29 and name N ) (resid 29 and name CA )
(resid 29 and name CB ) (resid 29 and name CG ) 1.0 60.0 50.0 2
! chi 1 minus 60
assign (resid 17 and name N ) (resid 17 and name CA )
(resid 17 and name CB ) (resid 17 and name CG ) 1.0 -60.0 50.0 2
assign (resid 21 and name N ) (resid 21 and name CA )
(resid 21 and name CB ) (resid 21 and name CG ) 1.0 -60.0 50.0 2
assign (resid 27 and name N ) (resid 27 and name CA )
(resid 27 and name CB ) (resid 27 and name CG ) 1.0 -60.0 50.0 2
! chi 1 cannot be 180, must be either +60 or -60, because there is a peak in the HNHB
assign (resid 14 and name N ) (resid 14 and name CA )
(resid 14 and name CB ) (resid 14 and name CG ) 1.0 0.0 150.0 2
assign (resid 19 and name N ) (resid 19 and name CA )
(resid 19 and name CB ) (resid 19 and name CG ) 1.0 0.0 150.0 2
assign (resid 28 and name N ) (resid 28 and name CA )
(resid 28 and name CB ) (resid 28 and name CG ) 1.0 0.0 150.0 2
! positive phi based on hn-ha noesy and jhnha
assign (resid 16 and name C ) (resid 17 and name N )
(resid 17 and name CA) (resid 17 and name C ) 1.0 60.0 30.0 2 ! jhnha of 7.5 Hz, strong HNHA NOE
! backbone dihedrals more than 9.2 Hz
assign (resid 14 and name C ) (resid 15 and name N )
(resid 15 and name CA) (resid 15 and name C ) 1.0 -120.0 30.0 2 ! jhnha of 9.5 Hz
assign (resid 15 and name C ) (resid 16 and name N )
(resid 16 and name CA) (resid 16 and name C ) 1.0 -120.0 30.0 2 ! jhnha of 10.6 Hz
assign (resid 23 and name C ) (resid 24 and name N )
(resid 24 and name CA) (resid 24 and name C ) 1.0 -120.0 30.0 2 ! jhnha of 9.7 Hz
assign (resid 26 and name C ) (resid 27 and name N )
(resid 27 and name CA) (resid 27 and name C ) 1.0 -120.0 30.0 2 ! jhnha of 10.0 Hz
! backbone dihedrals between 8.6-9.2 Hz
assign (resid 10 and name C ) (resid 11 and name N )
(resid 11 and name CA) (resid 11 and name C ) 1.0 -120.0 40.0 2 ! jhnha of 9.1 Hz
assign (resid 11 and name C ) (resid 12 and name N )
(resid 12 and name CA) (resid 12 and name C ) 1.0 -120.0 40.0 2 ! jhnha of 8.6 Hz
assign (resid 29 and name C ) (resid 30 and name N )
(resid 30 and name CA) (resid 30 and name C ) 1.0 -120.0 40.0 2 ! jhnha of 8.8 Hz
! backbone dihedrals less than 4.6 Hz
assign (resid 12 and name C ) (resid 13 and name N )
(resid 13 and name CA) (resid 13 and name C ) 1.0 -65.0 25.0 2 ! jhnha of 4.6 Hz
assign (resid 27 and name C ) (resid 28 and name N )
(resid 28 and name CA) (resid 28 and name C ) 1.0 -60.0 25.0 2 ! jhnha of 4.1 Hz
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