NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_dress | stage | position | program | type |
|
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3830 |
1e8p   |
3322 | cing | dress | 1-original | 6 | XPLOR/CNS | dihedral angle |
! RESIDUE S 2 (introduced today 08sep00)
! constrained to -ve phi, as per xplor cals. so far
!
assign (resid 1 and name C) (resid 2 and name N)
(resid 2 and name CA) (resid 2 and name C) 1.0 -90.0 90.0 2
!
! RESIDUE C 3 , J= 4.96581
! tolerance changed to 45 (previous 35) on 05sep00
!
assign (resid 2 and name C) (resid 3 and name N)
(resid 3 and name CA) (resid 3 and name C) 1.0 -55.0 45.0 2
!
! RESIDUE W 4 , J= 2.6804
!
assign (resid 3 and name C) (resid 4 and name N)
(resid 4 and name CA) (resid 4 and name C) 1.0 -55.0 35.0 2
!
! RESIDUE A 5 , J= 5.35925
!
assign (resid 4 and name C) (resid 5 and name N)
(resid 5 and name CA) (resid 5 and name C) 1.0 -55.0 35.0 2
!
! RESIDUE Q 6 , J= 3.91803
!
assign (resid 5 and name C) (resid 6 and name N)
(resid 6 and name CA) (resid 6 and name C) 1.0 -55.0 35.0 2
!
! RESIDUE S 7 (introduced today 08sep00)
! constrained to -ve phi, as per xplor cals. so far
!
assign (resid 6 and name C) (resid 7 and name N)
(resid 7 and name CA) (resid 7 and name C) 1.0 -90.0 90.0 2
!
! RESIDUE Q 8 , J= 9.322
!
assign (resid 7 and name C) (resid 8 and name N)
(resid 8 and name CA) (resid 8 and name C) 1.0 -120.0 40.0 2
!
! RESIDUE Y 10 , J= 9.54209
!
assign (resid 9 and name C) (resid 10 and name N)
(resid 10 and name CA) (resid 10 and name C) 1.0 -120.0 40.0 2
!
! RESIDUE N 11 , J= 7.61513
!
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 60.0 2
!
! RESIDUE C 12 , J= 8.7845
!
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 50.0 2
!
! RESIDUE C 13 , J= 4.33446
!
assign (resid 12 and name C) (resid 13 and name N)
(resid 13 and name CA) (resid 13 and name C) 1.0 -55.0 35.0 2
!
! RESIDUE N 14 , J= 6.1173
!
!residue 14 not included (averaging?)
! constrained to -ve phi (on 12sep00), as per xplor cals. so far
!
assign (resid 13 and name C) (resid 14 and name N)
(resid 14 and name CA) (resid 14 and name C) 1.0 -90.0 90.0 2
!
! RESIDUE N 15 , J= 6.9443
!
!residue 15 not included (averaging?) - till 25aug00
! assigned +ve phi as indicated by majority of struc. on 25aug00
! J towards 7 Hz & noe agree(14ha-15hn & 15hn-15ha - both strong)
!
assign (resid 14 and name C) (resid 15 and name N)
(resid 15 and name CA) (resid 15 and name C) 1.0 55.0 35.0 2
!
! RESIDUE S 17 , J= 5.57861
!
!residue 17 not included (averaging?)
! constrained to -ve phi (on 12sep00), as per xplor cals. so far
!
assign (resid 16 and name C) (resid 17 and name N)
(resid 17 and name CA) (resid 17 and name C) 1.0 -90.0 90.0 2
!
! RESIDUE S 18 , J= 10.3593 (seems in helix-hence removed till 25aug00)
! but introduced on 01sep00
!
assign (resid 17 and name C) (resid 18 and name N)
(resid 18 and name CA) (resid 18 and name C) 1.0 -120.0 40.0 2
!
! RESIDUE T 19 , J= 6.94893
!
!residue 19 not included (averaging?)
! contrained to -ve phi (on 12sep00), as per xplor cals. so far
!
assign (resid 18 and name C) (resid 19 and name N)
(resid 19 and name CA) (resid 19 and name C) 1.0 -90.0 90.0 2
!
! RESIDUE K 20 , J= 4.83324
!
assign (resid 19 and name C) (resid 20 and name N)
(resid 20 and name CA) (resid 20 and name C) 1.0 -55.0 35.0 2
!
! RESIDUE V 21 , J= 6.22465
!
!residue 21 not included (averaging?)
! constrained to -ve phi (on 12sep00), as per xplor cals. so far
!
assign (resid 20 and name C) (resid 21 and name N)
(resid 21 and name CA) (resid 21 and name C) 1.0 -90.0 90.0 2
!
! RESIDUE E 22 , J= 8.98836
!
assign (resid 21 and name C) (resid 22 and name N)
(resid 22 and name CA) (resid 22 and name C) 1.0 -120.0 50.0 2
!
! RESIDUE Y 23 , J= 6.22475
!
!residue 23 not included (averaging?)
! constrained to -ve phi (on 12sep00), as per xplor cals. so far
!
assign (resid 22 and name C) (resid 23 and name N)
(resid 23 and name CA) (resid 23 and name C) 1.0 -90.0 90.0 2
!
! RESIDUE T 24 , J= 8.85288
!
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 50.0 2
!
! RESIDUE D 25 , J= 7.81125
!
assign (resid 24 and name C) (resid 25 and name N)
(resid 25 and name CA) (resid 25 and name C) 1.0 -120.0 60.0 2
!
! RESIDUE A 26 , J= 3.86797
!
assign (resid 25 and name C) (resid 26 and name N)
(resid 26 and name CA) (resid 26 and name C) 1.0 -55.0 35.0 2
!
! RESIDUE S 27 , J= 7.22066
!
!residue 27 not included (averaging?)
! constrained to -ve phi (on 12sep00), as per xplor cals. so far
!
assign (resid 26 and name C) (resid 27 and name N)
(resid 27 and name CA) (resid 27 and name C) 1.0 -90.0 90.0 2
!
! RESIDUE Q 29 , J= 8.33097
!
assign (resid 28 and name C) (resid 29 and name N)
(resid 29 and name CA) (resid 29 and name C) 1.0 -120.0 50.0 2
!
! RESIDUE W 30 , J= 9.63781
!
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
!
! RESIDUE V 32 , J= 8.89549
!
assign (resid 31 and name C) (resid 32 and name N)
(resid 32 and name CA) (resid 32 and name C) 1.0 -120.0 50.0 2
!
! RESIDUE Q 33 , J= 8.18264
!
assign (resid 32 and name C) (resid 33 and name N)
(resid 33 and name CA) (resid 33 and name C) 1.0 -120.0 50.0 2
!
! RESIDUE N 34 , J= 9.09454
! (wrong assignment in hsqc/hnha!!, hence constraint removed)
! takes +ve phi, in all xplor calculations so far (type II' turn?)
! hence constrained to +ve phi (type II'i+1) on 12sep00
!
assign (resid 33 and name C) (resid 34 and name N)
(resid 34 and name CA) (resid 34 and name C) 1.0 55.0 35.0 2
!
! RESIDUE Q 36 , J= 9.23638
!
assign (resid 35 and name C) (resid 36 and name N)
(resid 36 and name CA) (resid 36 and name C) 1.0 -120.0 40.0 2
!
! RESIDUE W 37 , J= 5.02704 (seems to be in b-sheet, not necessary??)
! (reintroduced on 22aug00), tolerance changed to 45 (previous 35)
!
assign (resid 36 and name C) (resid 37 and name N)
(resid 37 and name CA) (resid 37 and name C) 1.0 -55.0 45.0 2
!
! RESIDUE C 38 , J= 8.15111
!
assign (resid 37 and name C) (resid 38 and name N)
(resid 38 and name CA) (resid 38 and name C) 1.0 -120.0 50.0 2
!
! RESIDUE I 40 , J= 6.89371
!
!residue 40 not included (averaging?)
! constrained to -ve phi, as per xplor cals, so far
!
assign (resid 39 and name C) (resid 40 and name N)
(resid 40 and name CA) (resid 40 and name C) 1.0 -90.0 90.0 2
!
! RESIDUE D 41 , J= 9.65791
!
assign (resid 40 and name C) (resid 41 and name N)
(resid 41 and name CA) (resid 41 and name C) 1.0 -120.0 40.0 2
!
! RESIDUE Y 42 , J= 5.61247
!
!residue 42 not included (averaging?)
! contrained to -ve phi (on 12sep00), as per xplor cals. so far
!
assign (resid 41 and name C) (resid 42 and name N)
(resid 42 and name CA) (resid 42 and name C) 1.0 -90.0 90.0 2
!
! RESIDUE S 43 , J= 7.96587
!
assign (resid 42 and name C) (resid 43 and name N)
(resid 43 and name CA) (resid 43 and name C) 1.0 -120.0 60.0 2
!
! RESIDUE Y 44 , J= 6.18482
!
!residue 44 not included (averaging?)
! contrainted to -ve phi (on 12sep00), as per xplor cals. so far
!
assign (resid 43 and name C) (resid 44 and name N)
(resid 44 and name CA) (resid 44 and name C) 1.0 -90.0 90.0 2
!
! RESIDUE Q 46 , J= 6.83704
!
!residue 46 not included (averaging?)
!
!
!
! constraints from E-COSY and hnhb expts.
!
!
!
Contact the webmaster for help, if required. Tuesday, May 21, 2024 1:18:08 PM GMT (wattos1)