NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | in_dress | stage | position | program | type |
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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