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 | subtype | subsubtype |
|
|
144008 |
2kmj   |
16431 | cing | 1-original | 1 | HADDOCK | distance | NOE | ambi |
!
! HADDOCK AIR restraints for ligand to RNA
! based on NOEs
!
! Calibration RNALIG-D2O RNALIG-H2O RNALIG-H2OB
! strong : 4.0 A > 20.000 > 100.000 > 50.000
! medium : 5.0 A > 10.000 > 50.000 > 20.000
! weak : 6.0 A < 10.000 < 50.000 < 20.000
! slight modifications due to violations (NOEs from residue G26 excluded???)
!
! For case of 2 ligand (B and C) to RNA (A)
!
!
!
! RNALIG-D2O: Peak 3 R#HD#-? 3.083 7.850 11129
!
assign (resid 41 and name H6 and segid A)
((resid 1 or resid 3) and name HD# and segid C) 5.0 5.0 0.0
!
!
! RNALIG-D2O: Peak 6 R#HG2-C41H5 1.517 5.602 9875
! RNALIG-D2O: Peak 7 R#HG1-C41H5 1.576 5.601 11861 (avg calib and assign both)
!
assign (resid 41 and name H5 and segid A)
((resid 1 or resid 3) and name HG2 and segid C) 5.5 5.5 0.0
assign (resid 41 and name H5 and segid A)
((resid 1 or resid 3) and name HG1 and segid C) 5.5 5.5 0.0
!
!
! RNALIG-D2O: Peak 8 R#HD#-A22H1' 3.082 5.884 17001
!
assign (resid 22 and name H1' and segid A)
((resid 1 or resid 3) and name HD# and segid B) 5.0 5.0 0.0
!
!
! RNALIG-D2O: Peak 9 R#HD#-A22H8 3.081 7.670 49456
! RNALIG-H2O: Peak 6 R#HD#-A22H8 3.076 7.663 77992
! RNALIG-H2OB:Peak 65 R#HD#-A22H8 3.076 7.668 17259
!
assign (resid 22 and name H8 and segid A)
((resid 1 or resid 3) and name HD# and segid B) 5.0 5.0 0.0
!
!
! RNALIG-D2O: Peak 10 R#HD#-U23H1' 3.082 5.783 22267
!
assign (resid 23 and name H1' and segid A)
((resid 1 or resid 3) and name HD# and segid B) 4.0 4.0 0.0
!
!
! RNALIG-D2O: Peak 11 R#HD#-U23H5 3.082 5.458 108552
! RNALIG-D2O: Peak 47 U23H5-R#HD# 5.458 3.084 86570
! RNALIG-H2O: Peak 47 R#HD#-U23H5 3.071 5.453 110687
! RNALIG-H2O: Peak 84 U23H5-R3HD# 5.448 3.075 234850
!
assign (resid 23 and name H5 and segid A)
((resid 1 or resid 3) and name HD# and segid B) 4.0 4.0 0.0
!
!
! RNALIG-D2O: Peak 12 R#HD#-U23H6 3.081 7.623 38543
! RNALIG-D2O: Peak 53 U23H6-R#HD# 7.622 3.078 36985
! RNALIG-H2O: Peak 5 R#HD#-U23H6 3.074 7.616 68883
!
assign (resid 23 and name H6 and segid A)
((resid 1 or resid 3) and name HD# and segid B) 4.0 4.0 0.0
!
!
! RNALIG-D2O: Peak 13 R#HD#-U23H2' 3.078 4.409 28353
!
assign (resid 23 and name H2' and segid A)
((resid 1 or resid 3) and name HD# and segid B) 5.0 5.0 0.0
!
!
! RNALIG-D2O: Peak 14 R#HD#-G26H1' 3.085 5.826 10117
!
assign (resid 26 and name H1' and segid A)
((resid 1 or resid 3) and name HD# and segid B) 5.0 5.0 0.0
!
!
! RNALIG-D2O: Peak 15 R#HD#-A27H8 3.082 7.711 20571
!
assign (resid 27 and name H8 and segid A)
((resid 1 or resid 3) and name HD# and segid B) 6.0 6.0 0.0
!
!
! RNALIG-D2O: Peak 16 R#HD#-C39H5 3.084 5.532 15381
!
assign (resid 39 and name H5 and segid A)
((resid 1 or resid 3) and name HD# and segid C) 5.0 5.0 0.0
!
!
! RNALIG-D2O: Peak 17 R#HD#-U40H? 3.082 5.411 24482
!
assign (resid 40 and (name H5 or name H1') and segid A)
((resid 1 or resid 3) and name HD# and segid C) 5.0 5.0 0.0
!
!
! RNALIG-D2O: Peak 18 R#HD#-C41H5 3.082 5.603 15866
!
assign (resid 41 and name H5 and segid A)
((resid 1 or resid 3) and name HD# and segid C) 5.0 5.0 0.0
!
!
! RNALIG-D2O: Peak 19 R#HD#-U42H5 3.083 5.098 29046
!
assign (resid 42 and name H5 and segid A)
((resid 1 or resid 3) and name HD# and segid C) 4.0 4.0 0.0
!
!
! RNALIG-D2O: Peak 20 R#HG1-A22H1' 1.580 5.885 8165
! RNALIG-D2O: Peak 26 R#HG2-A22H1' 1.519 5.885 8161 (avg calib and assign both)
!
assign (resid 22 and name H1' and segid A)
((resid 1 or resid 3) and name HG1 and segid B) 6.0 6.0 0.0
assign (resid 22 and name H1' and segid A)
((resid 1 or resid 3) and name HG2 and segid B) 6.0 6.0 0.0
!
!
! RNALIG-D2O: Peak 21 R#HG1-A22H8 1.579 7.670 18361
! RNALIG-D2O: Peak 27 R#HG2-A22H8 1.520 7.671 16660 (avg calib and assign both)
!
assign (resid 22 and name H8 and segid A)
((resid 1 or resid 3) and name HG1 and segid B) 5.0 5.0 0.0
assign (resid 22 and name H8 and segid A)
((resid 1 or resid 3) and name HG2 and segid B) 5.0 5.0 0.0
!
!
! RNALIG-D2O: Peak 22 R#HG1-U23H1' 1.571 5.780 8438
! RNALIG-D2O: Peak 28 R#HG2-U23H1' 1.518 5.783 9382 (avg calib and assign both)
!
assign (resid 23 and name H1' and segid A)
((resid 1 or resid 3) and name HG1 and segid B) 6.0 6.0 0.0
assign (resid 23 and name H1' and segid A)
((resid 1 or resid 3) and name HG2 and segid B) 6.0 6.0 0.0
!
!
! RNALIG-D2O: Peak 23 R#HG1-U23H2' 1.570 4.411 10298
! RNALIG-D2O: Peak 29 R#HG2-U23H2' 1.514 4.411 12434 (avg calib and assign both)
!
assign (resid 23 and name H2' and segid A)
((resid 1 or resid 3) and name HG1 and segid B) 6.0 6.0 0.0
assign (resid 23 and name H2' and segid A)
((resid 1 or resid 3) and name HG2 and segid B) 6.0 6.0 0.0
!
!
! RNALIG-D2O: Peak 24 R#HG1-U23H5 1.573 5.459 56733
! RNALIG-D2O: Peak 48 U23H5-R#HG1 5.457 1.580 31133
! RNALIG-H2O: Peak 85 U23H5-R#HG1 5.453 1.557 66240
! RNALIG-D2O: Peak 30 R#HG2-U23H5 1.520 5.459 66681
! RNALIG-D2O: Peak 49 U23H5-R#HG2 5.458 1.521 32818
! RNALIG-H2O: Peak 86 U23H5-R#HG2 5.448 1.510 62707
! RNALIG-H2OB:Peak 64 R#HG2-U23H5 1.519 5.459 45110 (avg calib and assign both)
!
assign (resid 23 and name H5 and segid A)
((resid 1 or resid 3) and name HG1 and segid B) 4.0 4.0 0.0
assign (resid 23 and name H5 and segid A)
((resid 1 or resid 3) and name HG2 and segid B) 4.0 4.0 0.0
!
!
! RNALIG-D2O: Peak 25 R#HG1-U23H6 1.576 7.621 17503
! RNALIG-D2O: Peak 54 U23H6-R#HG1 7.622 1.577 12352
! RNALIG-D2O: Peak 31 R#HG2-U23H6 1.518 7.622 19677
! RNALIG-D2O: Peak 55 U23H6-R#HG2 7.621 1.516 13512 (avg calib and assign both)
!
assign (resid 23 and name H6 and segid A)
((resid 1 or resid 3) and name HG1 and segid B) 5.0 5.0 0.0
assign (resid 23 and name H6 and segid A)
((resid 1 or resid 3) and name HG2 and segid B) 5.0 5.0 0.0
!
!
! RNALIG-D2O: Peak 32 R1HB#-A22H1' 1.859 5.882 6397
!
assign (resid 22 and name H1' and segid A)
(resid 1 and name HB# and segid B) 6.0 6.0 0.0
!
!
! RNALIG-D2O: Peak 33 R1HB#-A22H8 1.851 7.670 17709
! RNALIG-D2O: Peak 46 A22H8-R1HB# 7.672 1.846 7812
! RNALIG-H2O: Peak 3 R1HB#-? 1.842 7.662 69036
!
assign (resid 22 and name H8 and segid A)
(resid 1 and name HB# and segid B) 5.0 5.0 0.0
!
!
! RNALIG-D2O: Peak 34 R1HB#-U23H1' 1.847 5.788 8341
!
assign (resid 23 and name H1' and segid A)
(resid 1 and name HB# and segid B) 6.0 6.0 0.0
!
!
! RNALIG-D2O: Peak 35 R1HB#-U23H2' 1.849 4.410 19740
!
assign (resid 23 and name H2' and segid A)
(resid 1 and name HB# and segid B) 6.0 6.0 0.0
!
!
! RNALIG-D2O: Peak 36 R1HB#-U23H5 1.850 5.458 41122
! RNALIG-D2O: Peak 50 U23H5-R1HB# 5.457 1.850 23672
! RNALIG-H2O: Peak 87 U23H5-R1HB# 5.444 1.843 37179
!
assign (resid 23 and name H5 and segid A)
(resid 1 and name HB# and segid B) 4.0 4.0 0.0
!
!
! RNALIG-D2O: Peak 37 R1HB#-U23H6 1.849 7.622 18553
! RNALIG-D2O: Peak 56 U23H6-R1HB# 7.618 1.847 9181
!
assign (resid 23 and name H6 and segid A)
(resid 1 and name HB# and segid B) 5.0 5.0 0.0
!
!
! RNALIG-D2O: Peak 38 R#HD#-U42H6 3.083 7.740 16439
!
assign (resid 42 and name H6 and segid A)
((resid 1 or resid 3) and name HD# and segid C) 5.0 5.0 0.0
!
!
! RNALIG-D2O: Peak 39 X2HT-G26H1' 7.293 5.827 14816
!
!!!assign (resid 26 and name H1' and segid A)
!!! (resid 2 and name HT and segid B) 5.0 5.0 0.0
!
!
! RNALIG-D2O: Peak 40 ?-U23H5 1.774 5.459 24662
! RNALIG-D2O: Peak 52 U23H5-? 5.453 1.776 20960
! RNALIG-D2O: Peak 41 ?-U23H5 1.701 5.459 20455
! RNALIG-D2O: Peak 51 U23H5-? 5.456 1.721 11894 (avg calib and assign both)
!
assign (resid 23 and name H5 and segid A)
((resid 3 and name HB1 and segid B) or
(resid 2 and (name HB1 or name HG1) and segid B)) 4.5 4.5 0.0
assign (resid 23 and name H5 and segid A)
((resid 3 and name HB2 and segid B) or
(resid 2 and (name HB2 or name HG2) and segid B)) 4.5 4.5 0.0
!
!
! RNALIG-D2O: Peak 42 ?-U23H6 1.699 7.614 9354 (no stereo specific assign)
!
assign (resid 23 and name H6 and segid A)
((resid 3 and name HB# and segid B) or
(resid 2 and (name HB# or name HG#) and segid B)) 6.0 6.0 0.0
!
!
! RNALIG-D2O: Peak 43 R3HB1-U23H6 1.767 7.623 9785
! RNALIG-D2O: Peak 57 U23H6-R3HB1 7.621 1.777 7086 (no stereo specific assign)
!
assign (resid 23 and name H6 and segid A)
((resid 3 and name HB# and segid B) or
(resid 2 and (name HB# or name HG#) and segid B)) 6.0 6.0 0.0
!
!
! RNALIG-D2O: Peak 44 R3HA-U23H1' 4.215 5.782 73993
!
assign (resid 23 and name H1' and segid A)
(resid 3 and name HA and segid B) 4.0 4.0 0.0
!
!
! RNALIG-D2O: Peak 45 R3HA-U23H6 4.215 7.626 41425
! RNALIG-D2O: Peak 58 U23H6-R3HA 7.620 4.217 41334
!
assign (resid 23 and name H6 and segid A)
(resid 3 and name HA and segid B) 4.0 4.0 0.0
!
!
! RNALIG-H2O: Peak 22 G26H8-R3HN 7.694 8.508 72012
!
!!!assign (resid 26 and name H8 and segid A)
!!! (resid 3 and name HN and segid B) 5.0 5.0 0.0
!
!
! RNALIG-H2O: Peak 23 G26H22-R3HN 7.978 8.507 66014
!
!!!assign (resid 26 and name H22 and segid A)
!!! (resid 3 and name HN and segid B) 5.0 5.0 0.0
!
!
! RNALIG-H2OB: Peak 56 R1HA-U40H6 4.016 7.939 19152
!
assign (resid 40 and name H6 and segid A)
(resid 1 and name HA and segid C) 6.0 6.0 0.0
!
!
! RNALIG-H2O: Peak new R#HD#-C39H42 3.074 8.361 weak
!
assign (resid 39 and name H42 and segid A)
((resid 1 or resid 3) and name HD# and segid B) 6.0 6.0 0.0
!
!
! aus 15N-HSQC-NOESY
!
assign (resid 26 and name H1 and segid A)
((resid 1 or resid 3) and name HD# and segid B) 6.0 6.0 0.0
!
!
! aus D2O NOESY
!
assign (resid 22 and name H2 and segid A)
((resid 1 or resid 3) and name HD# and segid B) 6.0 6.0 0.0
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