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_recoord | in_dress | stage | position | program | type |
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3840 |
1e8q   |
3322 | cing | recoord | 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.
!
!
!
! RESIDUE C 3 , 9.7 (L) 6.0 (S): HNHB : nil nil
! constrainted to g+ and t
! contrainted to g+ on 08sep00 as per xplor cals so far,
! hence stereoassingment done (hb = hb2, hb' = hb1)
!
assign (resid 3 and name N) (resid 3 and name CA)
(resid 3 and name CB) (resid 3 and name SG) 1.0 -120.0 90.0 2 !(CYS 3)
!
!
! RESIDUE W 4 , 5.3 (S) 4.1 (S): HNHB: S L
! constrained to g-, as noes also agree well
! stereospecific assignment done (hb = hb1; hb'= hb2)
!
assign (resid 4 and name N) (resid 4 and name CA)
(resid 4 and name CB) (resid 4 and name CG) 1.0 60.0 30.0 2 !(TRP 4)
!
!
! RESIDUE Q 6, 7.7 (M) 6.5 (M) : HNHB: M L
! constrained to g- ,
! stereospecific assignment done (hb = hb1, hb' = hb2)
! (introduced on 25aug00 - based on few initial struc. from xplor)
!
assign (resid 6 and name N) (resid 6 and name CA)
(resid 6 and name CB) (resid 6 and name CG) 1.0 60.0 30.0 2 !(GLN 6)
!
!
! RESIDUE Q 8, 8.0 (L) 4 (S) : HNHB: S L
! constrained to g+ ,
! stereospecific assignment done (hb = hb2, hb' = hb1)
!
assign (resid 8 and name N) (resid 8 and name CA)
(resid 8 and name CB) (resid 8 and name CG) 1.0 -60.0 30.0 2 !(GLN 8)
!
!
! RESIDUE Y 10, ? ? : HNHB: S L
! constrained to g-/g+ ,
! constrained to g+ after xplor on 25aug00 also noe agree
! sterospecific assignment done on 01sep00 (hb = hb2, hb' = hb1)
!
assign (resid 10 and name N) (resid 10 and name CA)
(resid 10 and name CB) (resid 10 and name CG) 1.0 -60.0 30.0 2 !(TYR 10)
!
!
! RESIDUE N 11, L ? 5.3 (S?) : HNHB: S L
! constrained to g-/g+, initially, now on 25aug00, to g+
! so also stereo assignment on 25aug00 (hb = hb2, hb' = hb1)
!
assign (resid 11 and name N) (resid 11 and name CA)
(resid 11 and name CB) (resid 11 and name CG) 1.0 -60.0 30.0 2 !(ASN 11)
!
!
! RESIDUE C 12 , (L) (S): HNHB : S L
! constrainted to g+ (noes match well, so also initial XPLOR struc!)
! stereospecific assigment done (hb = hb2, hb' = hb1)
!
assign (resid 12 and name N) (resid 12 and name CA)
(resid 12 and name CB) (resid 12 and name SG) 1.0 -60.0 30.0 2 !(CYS 12)
!
!
! RESIDUE C 13 , 11.1 (L) 5.0 (S): HNHB : S L
! constrainted to g+ (noes, sort of agree!!)
! stereospecific assigment done (hb = hb2, hb' = hb1)
!
assign (resid 13 and name N) (resid 13 and name CA)
(resid 13 and name CB) (resid 13 and name SG) 1.0 -60.0 30.0 2 !(CYS 13)
!
!
! RESIDUE N14, not contrained as hb+ are degenerate
!
!
! RESIDUE N15, 8.6 (L ?) 7.2 (M ?) : HNHB: S L
! constrained to g-/g+ ,
! constrained to g+ as per xplor on 25aug00 and noes on 01sep00
! stereoassignment done (hb = hb2, hb' = hb1)
!
assign (resid 15 and name N) (resid 15 and name CA)
(resid 15 and name CB) (resid 15 and name CG) 1.0 -60.0 30.0 2 !(ASN 15)
!
!
! RESIDUE T 19, J (alfa-beta) = 7.8 (L ?)
! constrained to -60 (it is t for Thr),
!
assign (resid 19 and name N) (resid 19 and name CA)
(resid 19 and name CB) (resid 19 and name OG1) 1.0 -60.0 30.0 2 !(THR 19)
!
!
! RESIDUE V 21, J (alfa-beta) = 9.0 (L)
! constrained to t (180)
! stereospecific assignment done (hgch3 = hg1, hg'ch3 = hg2)
!
assign (resid 21 and name N) (resid 21 and name CA)
(resid 21 and name CB) (resid 21 and name CG1) 1.0 180.0 30.0 2 !(VAL 21)
!
!
! RESIDUE E 22, 11.4 (L) 3.8 (S) : HNHB: S L
! constrained to g+ , noes also agree well
! stereospecific assignment done (hb = hb2, hb' = hb1)
!
assign (resid 22 and name N) (resid 22 and name CA)
(resid 22 and name CB) (resid 22 and name CG) 1.0 -60.0 30.0 2 !(GLU 22)
!
!
! RESIDUE Y 23, (7.2 L?) (5.6 S ?) : HNHB: (M /S?) (M/L?)
! (Note: constrained to g+ / t,
! removed for current calculation, reintroduced on 22aug00
! further contrained to t on 25aug00
! stereo assignment done on 25aug00 (hb = hb1, hb'= hb2)
!
assign (resid 23 and name N) (resid 23 and name CA)
(resid 23 and name CB) (resid 23 and name CG) 1.0 180 30.0 2 !(TYR 23)
!
!
! RESIDUE T 24, J (alfa-beta) = 8.0 (L ?)
! constrained to -60 (it is t for Thr),
!
assign (resid 24 and name N) (resid 24 and name CA)
(resid 24 and name CB) (resid 24 and name OG1) 1.0 -60.0 30.0 2 !(THR 24)
!
!
! RESIDUE D 25, 3.9? (S?) (S?) not well defined : HNHB: S L
! constrained to g-/g+ , (mostly g- as noes match??)
! contrained to g+ on 12sep00, as per xplor cals. so far
! stereo asignment done on 12sep00 (hb = hb2, hb' = hb1)
!
assign (resid 25 and name N) (resid 25 and name CA)
(resid 25 and name CB) (resid 25 and name CG) 1.0 -60.0 30.0 2 !(ASN 25)
!
!
! RESIDUE S 27 , 5.5 (S?) 8.8 (L): HNHB : L S
! constrained to g+, noes, sort of match!!
! stereospecific assignment done (hb = hb1, hb = hb2)
!
assign (resid 27 and name N) (resid 27 and name CA)
(resid 27 and name CB) (resid 27 and name OG) 1.0 -60.0 30.0 2 !(SER 27)
!
! RESIDUE Q 29 ( 3? S?) (12 ? L?) : HNHB : L S
!
! constrained to g+ ,
! stereospecific assignment done (hb = hb1, hb' = hb2)
!
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 30.0 2 !(GLN 29)
!
!
! RESIDUE W 30 ,10.6 (L) 3.4 (S): HNHB: S L
! constrained to g+, as noes also agree well
! stereospecific assignment done (hb = hb2, hb' = hb1)
!
assign (resid 30 and name N) (resid 30 and name CA)
(resid 30 and name CB) (resid 30 and name CG) 1.0 -60.0 30.0 2 !(TRP 30)
!
!
! RESIDUE V 32, J (alfa-beta) = 8.5 (L)
! constrained to t (180)
! stereospecific assignment done (hgch3 = hg2+, hg'ch3 = hg1)
!
assign (resid 32 and name N) (resid 32 and name CA)
(resid 32 and name CB) (resid 32 and name CG1) 1.0 180.0 30.0 2 !(VAL 32)
!
!
! RESIDUE Q 36, ( 9 L??) (5 S??) HNHB : S L
! constrained to g+ , (could be g- noes indicate ??)
! stereospecific assignment done (hb = hb2, hb' = hb1, could be otherway if g-)
! (REMOVED FOR CALCULATIONS on (22AUG00) (kept at g- for 25aug00!)
!
assign (resid 36 and name N) (resid 36 and name CA)
(resid 36 and name CB) (resid 36 and name CG) 1.0 60.0 30.0 2 !(GLN 36)
!
!
! RESIDUE W 37 ,10.8 (L) 4.4 (S): HNHB: S L
! constrained to g+, may be t also,
! stereospecific assignment done (hb = hb2, hb' = hb1, if t then reverse)
! (REMOVED FOR CURRENT CALCULATIONS (19AUG00) (INCLUDED FOR 25AUG00)
!
assign (resid 37 and name N) (resid 37 and name CA)
(resid 37 and name CB) (resid 37 and name CG) 1.0 -60.0 30.0 2 !(TRP 37)
!
!
! RESIDUE C 38 , 3.6 (S) 4.1 (S): HNHB : L S
! constrainted to g- (noes match well)
! stereospecific assignment done (hb = hb2, hb' = hb1)
!
assign (resid 38 and name N) (resid 38 and name CA)
(resid 38 and name CB) (resid 38 and name SG) 1.0 60.0 30.0 2 !(CYS 38)
!
!
! RESIDUE I 40, J (alfa-beta) = ~ 9 (L)
! noes pattern agree with this configuration
! i.e., Nh - hb (strong); ha - hb (weak), etc.,!!
! hence assigned to -60 (t for ILE!)
!
assign (resid 40 and name N) (resid 40 and name CA)
(resid 40 and name CB) (resid 40 and name CG1) 1.0 -60.0 30.0 2 !(ILE 40)
!
!
! RESIDUE D 41, 4.8 (S) 11.1 (L) : HNHB: S S (not measured!)
! constrained to t (180) ,
! stereospecific assignment done (hb = hb2, hb' = hb1)
!
assign (resid 41 and name N) (resid 41 and name CA)
(resid 41 and name CB) (resid 41 and name CG) 1.0 180.0 30.0 2 !(ASN 41)
!
!
! RESIDUE Y 42, 10.5 (L) 4.2 (S) : HNHB: S L
! constrained to g+
! NO stereospecific assignment done (hb = hb2, hb' = hb1)
!
assign (resid 42 and name N) (resid 42 and name CA)
(resid 42 and name CB) (resid 42 and name CG) 1.0 -60 30.0 2 !(TYR 42)
!
!
! RESIDUE Y 44, 10.9 (L) 5.8 (S) : HNHB: S S
! constrained to t (180)
! stereospecific assignment done (hb = hb1, hb' = hb2)
!
assign (resid 44 and name N) (resid 44 and name CA)
(resid 44 and name CB) (resid 44 and name CG) 1.0 180 30.0 2 !(TYR 44)
!
!
!
!
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