NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
|
|
11238 |
1r6r   |
5973 | cing | 1-original | 3 | XPLOR/CNS | distance | hydrogen bond | simple |
!
!Ambiguous NOE constraints derived from denc-gnoesyCNhsqc-N-20apr02.list.22jul03:
!
!Number of NOEs: total - 5
! intra - 0
! seq - 0
! medium - 0
! long - 5
!Number of NOEs: ambig - 0
!_______________________________________________________
!
! H-bond restraints
!______________________________________________________
!Restrain hydrogen-acceptor distance between 1.7 and 2.2A
!Restrain donor-acceptor distance between 2.7 and 3.2A
!This should restrain the donor-hydrogen-acceptor distance to be greater than 110deg
! (Nilges, JMB)
!restraints was changed from 1.8-2.0 to 1.7-2.2A; 2.7-3.0 to 2.7-3.2A. lxm JUl. 16 2003.
!Restraints for amides lack of NH-H2O cross peaks in the N15-edited Noesy(mix=100 ms)
!spectrum (protected amides).
!Acceptors determined by the observed noes and by looking at preliminary structures in insight.
!lxm 7-16-03
!
!* H-bonds .
!
!assign (resid 23 and name HN and segi A) (resid 62 and name OG1 and segi A) 1.8 0.1 0.4
!assign (resid 23 and name N and segi A) (resid 62 and name OG1 and segi A) 2.8 0.1 0.4 !23Jul lxm
!assign (resid 39 and name HN and segi A) (resid and name O and segi A) 1.8 0.1 0.4
!assign (resid 39 and name N and segi A) (resid and name O and segi A) 2.8 0.1 0.4
!assign (resid 40 and name HN and segi A) (resid and name O and segi A) 1.8 0.1 0.4
!assign (resid 40 and name N and segi A) (resid and name O and segi A) 2.8 0.1 0.4
!assign (resid 45 and name HN and segi A) (resid and name O and segi A) 1.8 0.1 0.4
!assign (resid 45 and name N and segi A) (resid and name O and segi A) 2.8 0.1 0.4
!assign (resid 46 and name HN and segi A) (resid and name O and segi A) 1.8 0.1 0.4
!assign (resid 46 and name N and segi A) (resid and name O and segi A) 2.8 0.1 0.4
!assign (resid 47 and name HN and segi A) (resid and name O and segi A) 1.8 0.1 0.4
!assign (resid 47 and name N and segi A) (resid and name O and segi A) 2.8 0.1 0.4
!assign (resid 48 and name HN and segi A) (resid and name O and segi A) 1.8 0.1 0.4
!assign (resid 48 and name N and segi A) (resid and name O and segi A) 2.8 0.1 0.4
!assign (resid 62 and name HN and segi A) (resid and name O and segi A) 1.8 0.1 0.4
!assign (resid 62 and name N and segi A) (resid and name O and segi A) 2.8 0.1 0.4
!Restraints for the predetermined helices. they are also approved by the lack of NH-H2O
!cross peaks in the N15-edited Noesy(mix=100 ms) spectrum.
!
!* H-bonds in helix A.
!
assign (resid 30 and name HN and segi A) (resid 26 and name O and segi A) 1.8 0.1 0.4
assign (resid 30 and name N and segi A) (resid 26 and name O and segi A) 2.8 0.1 0.4
assign (resid 31 and name HN and segi A) (resid 27 and name O and segi A) 1.8 0.1 0.4
assign (resid 31 and name N and segi A) (resid 27 and name O and segi A) 2.8 0.1 0.4
assign (resid 32 and name HN and segi A) (resid 28 and name O and segi A) 1.8 0.1 0.4
assign (resid 32 and name N and segi A) (resid 28 and name O and segi A) 2.8 0.1 0.4
assign (resid 33 and name HN and segi A) (resid 29 and name O and segi A) 1.8 0.1 0.4
assign (resid 33 and name N and segi A) (resid 29 and name O and segi A) 2.8 0.1 0.4
!
!* H-bonds in helix B.
!
assign (resid 49 and name HN and segi A) (resid 45 and name O and segi A) 1.8 0.1 0.4
assign (resid 49 and name N and segi A) (resid 45 and name O and segi A) 2.8 0.1 0.4
assign (resid 50 and name HN and segi A) (resid 46 and name O and segi A) 1.8 0.1 0.4
assign (resid 50 and name N and segi A) (resid 46 and name O and segi A) 2.8 0.1 0.4
assign (resid 51 and name HN and segi A) (resid 47 and name O and segi A) 1.8 0.1 0.4
assign (resid 51 and name N and segi A) (resid 47 and name O and segi A) 2.8 0.1 0.4
assign (resid 52 and name HN and segi A) (resid 48 and name O and segi A) 1.8 0.1 0.4
assign (resid 52 and name N and segi A) (resid 48 and name O and segi A) 2.8 0.1 0.4
assign (resid 53 and name HN and segi A) (resid 49 and name O and segi A) 1.8 0.1 0.4
assign (resid 53 and name N and segi A) (resid 49 and name O and segi A) 2.8 0.1 0.4
assign (resid 54 and name HN and segi A) (resid 50 and name O and segi A) 1.8 0.1 0.4
assign (resid 54 and name N and segi A) (resid 50 and name O and segi A) 2.8 0.1 0.4
assign (resid 55 and name HN and segi A) (resid 51 and name O and segi A) 1.8 0.1 0.4
assign (resid 55 and name N and segi A) (resid 51 and name O and segi A) 2.8 0.1 0.4
assign (resid 56 and name HN and segi A) (resid 52 and name O and segi A) 1.8 0.1 0.4
assign (resid 56 and name N and segi A) (resid 52 and name O and segi A) 2.8 0.1 0.4
assign (resid 57 and name HN and segi A) (resid 53 and name O and segi A) 1.8 0.1 0.4
assign (resid 57 and name N and segi A) (resid 53 and name O and segi A) 2.8 0.1 0.4
assign (resid 58 and name HN and segi A) (resid 54 and name O and segi A) 1.8 0.1 0.4 ! lxm 16jul03
assign (resid 58 and name N and segi A) (resid 54 and name O and segi A) 2.8 0.1 0.4
!
!* H-bonds in helix C.
!
assign (resid 67 and name HN and segi A) (resid 63 and name O and segi A) 1.8 0.1 0.4
assign (resid 67 and name N and segi A) (resid 63 and name O and segi A) 2.8 0.1 0.4
assign (resid 68 and name HN and segi A) (resid 64 and name O and segi A) 1.8 0.1 0.4
assign (resid 68 and name N and segi A) (resid 64 and name O and segi A) 2.8 0.1 0.4
assign (resid 69 and name HN and segi A) (resid 65 and name O and segi A) 1.8 0.1 0.4
assign (resid 69 and name N and segi A) (resid 65 and name O and segi A) 2.8 0.1 0.4
!
!* H-bonds in helix D.
!
!assign (resid 78 and name HN and segi A) (resid 74 and name O and segi A) 1.8 0.1 0.4
!assign (resid 78 and name N and segi A) (resid 74 and name O and segi A) 2.8 0.1 0.4
assign (resid 79 and name HN and segi A) (resid 75 and name O and segi A) 1.8 0.1 0.4
assign (resid 79 and name N and segi A) (resid 75 and name O and segi A) 2.8 0.1 0.4
assign (resid 80 and name HN and segi A) (resid 76 and name O and segi A) 1.8 0.1 0.4
assign (resid 80 and name N and segi A) (resid 76 and name O and segi A) 2.8 0.1 0.4
assign (resid 81 and name HN and segi A) (resid 77 and name O and segi A) 1.8 0.1 0.4
assign (resid 81 and name N and segi A) (resid 77 and name O and segi A) 2.8 0.1 0.4
assign (resid 82 and name HN and segi A) (resid 78 and name O and segi A) 1.8 0.1 0.4
assign (resid 82 and name N and segi A) (resid 78 and name O and segi A) 2.8 0.1 0.4
assign (resid 83 and name HN and segi A) (resid 79 and name O and segi A) 1.8 0.1 0.4
assign (resid 83 and name N and segi A) (resid 79 and name O and segi A) 2.8 0.1 0.4
assign (resid 84 and name HN and segi A) (resid 80 and name O and segi A) 1.8 0.1 0.4 !May 21 2003 lxm
assign (resid 84 and name N and segi A) (resid 80 and name O and segi A) 2.8 0.1 0.4 !May 21 2003 lxm
assign (resid 85 and name HN and segi A) (resid 81 and name O and segi A) 1.8 0.1 0.4
assign (resid 85 and name N and segi A) (resid 81 and name O and segi A) 2.8 0.1 0.4
assign (resid 86 and name HN and segi A) (resid 82 and name O and segi A) 1.8 0.1 0.4
assign (resid 86 and name N and segi A) (resid 82 and name O and segi A) 2.8 0.1 0.4
assign (resid 87 and name HN and segi A) (resid 83 and name O and segi A) 1.8 0.1 0.4
assign (resid 87 and name N and segi A) (resid 83 and name O and segi A) 2.8 0.1 0.4
assign (resid 88 and name HN and segi A) (resid 84 and name O and segi A) 1.8 0.1 0.4 !May 21 2003 lxm
assign (resid 88 and name N and segi A) (resid 84 and name O and segi A) 2.8 0.1 0.4 !May 21 2003 lxm
assign (resid 89 and name HN and segi A) (resid 85 and name O and segi A) 1.8 0.1 0.4
assign (resid 89 and name N and segi A) (resid 85 and name O and segi A) 2.8 0.1 0.4
assign (resid 90 and name HN and segi A) (resid 86 and name O and segi A) 1.8 0.1 0.4
assign (resid 90 and name N and segi A) (resid 86 and name O and segi A) 2.8 0.1 0.4
assign (resid 91 and name HN and segi A) (resid 87 and name O and segi A) 1.8 0.1 0.4
assign (resid 91 and name N and segi A) (resid 87 and name O and segi A) 2.8 0.1 0.4
assign (resid 92 and name HN and segi A) (resid 88 and name O and segi A) 1.8 0.1 0.4
assign (resid 92 and name N and segi A) (resid 88 and name O and segi A) 2.8 0.1 0.4
assign (resid 93 and name HN and segi A) (resid 89 and name O and segi A) 1.8 0.1 0.4
assign (resid 93 and name N and segi A) (resid 89 and name O and segi A) 2.8 0.1 0.4
assign (resid 94 and name HN and segi A) (resid 90 and name O and segi A) 1.8 0.1 0.4
assign (resid 94 and name N and segi A) (resid 90 and name O and segi A) 2.8 0.1 0.4
assign (resid 95 and name HN and segi A) (resid 91 and name O and segi A) 1.8 0.1 0.4
assign (resid 95 and name N and segi A) (resid 91 and name O and segi A) 2.8 0.1 0.4
assign (resid 96 and name HN and segi A) (resid 92 and name O and segi A) 1.8 0.1 0.4
assign (resid 96 and name N and segi A) (resid 92 and name O and segi A) 2.8 0.1 0.4
!_______________________________________________________
!
! H-bond restraints
!______________________________________________________
!Restrain hydrogen-acceptor distance between 1.7 and 2.2A
!Restrain donor-acceptor distance between 2.7 and 3.2A
!This should restrain the donor-hydrogen-acceptor distance to be greater than 110deg
! (Nilges, JMB)
!restraints was changed from 1.8-2.0 to 1.7-2.2A; 2.7-3.0 to 2.7-3.2A. lxm JUl. 16 2003.
!Restraints for amides lack of NH-H2O cross peaks in the N15-edited Noesy(mix=100 ms)
!spectrum (protected amides).
!Acceptors determined by the observed noes and by looking at preliminary structures in insight.
!lxm 7-16-03
!
!* H-bonds .
!
!assign (resid 23 and name HN and segi B) (resid 62 and name OG1 and segi B) 1.8 0.1 0.4
!assign (resid 23 and name N and segi B) (resid 62 and name OG1 and segi B) 2.8 0.1 0.4 !23jul03 lxm
!assign (resid 39 and name HN and segi B) (resid and name O and segi B) 1.8 0.1 0.4
!assign (resid 39 and name N and segi B) (resid and name O and segi B) 2.8 0.1 0.4
!assign (resid 40 and name HN and segi B) (resid and name O and segi B) 1.8 0.1 0.4
!assign (resid 40 and name N and segi B) (resid and name O and segi B) 2.8 0.1 0.4
!assign (resid 45 and name HN and segi B) (resid and name O and segi B) 1.8 0.1 0.4
!assign (resid 45 and name N and segi B) (resid and name O and segi B) 2.8 0.1 0.4
!assign (resid 46 and name HN and segi B) (resid and name O and segi B) 1.8 0.1 0.4
!assign (resid 46 and name N and segi B) (resid and name O and segi B) 2.8 0.1 0.4
!assign (resid 47 and name HN and segi B) (resid and name O and segi B) 1.8 0.1 0.4
!assign (resid 47 and name N and segi B) (resid and name O and segi B) 2.8 0.1 0.4
!assign (resid 48 and name HN and segi B) (resid and name O and segi B) 1.8 0.1 0.4
!assign (resid 48 and name N and segi B) (resid and name O and segi B) 2.8 0.1 0.4
!assign (resid 62 and name HN and segi B) (resid and name O and segi B) 1.8 0.1 0.4
!assign (resid 62 and name N and segi B) (resid and name O and segi B) 2.8 0.1 0.4
!Restraints for the predetermined helices. they are also approved by the lack of NH-H2O
!cross peaks in the N15-edited Noesy(mix=100 ms) spectrum.
!
!* H-bonds in helix A.
!
assign (resid 30 and name HN and segi B) (resid 26 and name O and segi B) 1.8 0.1 0.4
assign (resid 30 and name N and segi B) (resid 26 and name O and segi B) 2.8 0.1 0.4
assign (resid 31 and name HN and segi B) (resid 27 and name O and segi B) 1.8 0.1 0.4
assign (resid 31 and name N and segi B) (resid 27 and name O and segi B) 2.8 0.1 0.4
assign (resid 32 and name HN and segi B) (resid 28 and name O and segi B) 1.8 0.1 0.4
assign (resid 32 and name N and segi B) (resid 28 and name O and segi B) 2.8 0.1 0.4
assign (resid 33 and name HN and segi B) (resid 29 and name O and segi B) 1.8 0.1 0.4
assign (resid 33 and name N and segi B) (resid 29 and name O and segi B) 2.8 0.1 0.4
!
!* H-bonds in helix B.
!
assign (resid 49 and name HN and segi B) (resid 45 and name O and segi B) 1.8 0.1 0.4
assign (resid 49 and name N and segi B) (resid 45 and name O and segi B) 2.8 0.1 0.4
assign (resid 50 and name HN and segi B) (resid 46 and name O and segi B) 1.8 0.1 0.4
assign (resid 50 and name N and segi B) (resid 46 and name O and segi B) 2.8 0.1 0.4
assign (resid 51 and name HN and segi B) (resid 47 and name O and segi B) 1.8 0.1 0.4
assign (resid 51 and name N and segi B) (resid 47 and name O and segi B) 2.8 0.1 0.4
assign (resid 52 and name HN and segi B) (resid 48 and name O and segi B) 1.8 0.1 0.4
assign (resid 52 and name N and segi B) (resid 48 and name O and segi B) 2.8 0.1 0.4
assign (resid 53 and name HN and segi B) (resid 49 and name O and segi B) 1.8 0.1 0.4
assign (resid 53 and name N and segi B) (resid 49 and name O and segi B) 2.8 0.1 0.4
assign (resid 54 and name HN and segi B) (resid 50 and name O and segi B) 1.8 0.1 0.4
assign (resid 54 and name N and segi B) (resid 50 and name O and segi B) 2.8 0.1 0.4
assign (resid 55 and name HN and segi B) (resid 51 and name O and segi B) 1.8 0.1 0.4
assign (resid 55 and name N and segi B) (resid 51 and name O and segi B) 2.8 0.1 0.4
assign (resid 56 and name HN and segi B) (resid 52 and name O and segi B) 1.8 0.1 0.4
assign (resid 56 and name N and segi B) (resid 52 and name O and segi B) 2.8 0.1 0.4
assign (resid 57 and name HN and segi B) (resid 53 and name O and segi B) 1.8 0.1 0.4
assign (resid 57 and name N and segi B) (resid 53 and name O and segi B) 2.8 0.1 0.4
assign (resid 58 and name HN and segi B) (resid 54 and name O and segi B) 1.8 0.1 0.4 ! lxm 16jul03
assign (resid 58 and name N and segi B) (resid 54 and name O and segi B) 2.8 0.1 0.4
!
!* H-bonds in helix C.
!
assign (resid 67 and name HN and segi B) (resid 63 and name O and segi B) 1.8 0.1 0.4
assign (resid 67 and name N and segi B) (resid 63 and name O and segi B) 2.8 0.1 0.4
assign (resid 68 and name HN and segi B) (resid 64 and name O and segi B) 1.8 0.1 0.4
assign (resid 68 and name N and segi B) (resid 64 and name O and segi B) 2.8 0.1 0.4
assign (resid 69 and name HN and segi B) (resid 65 and name O and segi B) 1.8 0.1 0.4
assign (resid 69 and name N and segi B) (resid 65 and name O and segi B) 2.8 0.1 0.4
!
!* H-bonds in helix D.
!
!assign (resid 78 and name HN and segi B) (resid 74 and name O and segi B) 1.8 0.1 0.4
!assign (resid 78 and name N and segi B) (resid 74 and name O and segi B) 2.8 0.1 0.4
assign (resid 79 and name HN and segi B) (resid 75 and name O and segi B) 1.8 0.1 0.4
assign (resid 79 and name N and segi B) (resid 75 and name O and segi B) 2.8 0.1 0.4
assign (resid 80 and name HN and segi B) (resid 76 and name O and segi B) 1.8 0.1 0.4
assign (resid 80 and name N and segi B) (resid 76 and name O and segi B) 2.8 0.1 0.4
assign (resid 81 and name HN and segi B) (resid 77 and name O and segi B) 1.8 0.1 0.4
assign (resid 81 and name N and segi B) (resid 77 and name O and segi B) 2.8 0.1 0.4
assign (resid 82 and name HN and segi B) (resid 78 and name O and segi B) 1.8 0.1 0.4
assign (resid 82 and name N and segi B) (resid 78 and name O and segi B) 2.8 0.1 0.4
assign (resid 83 and name HN and segi B) (resid 79 and name O and segi B) 1.8 0.1 0.4
assign (resid 83 and name N and segi B) (resid 79 and name O and segi B) 2.8 0.1 0.4
assign (resid 84 and name HN and segi B) (resid 80 and name O and segi B) 1.8 0.1 0.4 !May 21 2003 lxm
assign (resid 84 and name N and segi B) (resid 80 and name O and segi B) 2.8 0.1 0.4 !May 21 2003 lxm
assign (resid 85 and name HN and segi B) (resid 81 and name O and segi B) 1.8 0.1 0.4
assign (resid 85 and name N and segi B) (resid 81 and name O and segi B) 2.8 0.1 0.4
assign (resid 86 and name HN and segi B) (resid 82 and name O and segi B) 1.8 0.1 0.4
assign (resid 86 and name N and segi B) (resid 82 and name O and segi B) 2.8 0.1 0.4
assign (resid 87 and name HN and segi B) (resid 83 and name O and segi B) 1.8 0.1 0.4
assign (resid 87 and name N and segi B) (resid 83 and name O and segi B) 2.8 0.1 0.4
assign (resid 88 and name HN and segi B) (resid 84 and name O and segi B) 1.8 0.1 0.4 !May 21 2003 lxm
assign (resid 88 and name N and segi B) (resid 84 and name O and segi B) 2.8 0.1 0.4 !May 21 2003 lxm
assign (resid 89 and name HN and segi B) (resid 85 and name O and segi B) 1.8 0.1 0.4
assign (resid 89 and name N and segi B) (resid 85 and name O and segi B) 2.8 0.1 0.4
assign (resid 90 and name HN and segi B) (resid 86 and name O and segi B) 1.8 0.1 0.4
assign (resid 90 and name N and segi B) (resid 86 and name O and segi B) 2.8 0.1 0.4
assign (resid 91 and name HN and segi B) (resid 87 and name O and segi B) 1.8 0.1 0.4
assign (resid 91 and name N and segi B) (resid 87 and name O and segi B) 2.8 0.1 0.4
assign (resid 92 and name HN and segi B) (resid 88 and name O and segi B) 1.8 0.1 0.4
assign (resid 92 and name N and segi B) (resid 88 and name O and segi B) 2.8 0.1 0.4
assign (resid 93 and name HN and segi B) (resid 89 and name O and segi B) 1.8 0.1 0.4
assign (resid 93 and name N and segi B) (resid 89 and name O and segi B) 2.8 0.1 0.4
assign (resid 94 and name HN and segi B) (resid 90 and name O and segi B) 1.8 0.1 0.4
assign (resid 94 and name N and segi B) (resid 90 and name O and segi B) 2.8 0.1 0.4
assign (resid 95 and name HN and segi B) (resid 91 and name O and segi B) 1.8 0.1 0.4
assign (resid 95 and name N and segi B) (resid 91 and name O and segi B) 2.8 0.1 0.4
assign (resid 96 and name HN and segi B) (resid 92 and name O and segi B) 1.8 0.1 0.4
assign (resid 96 and name N and segi B) (resid 92 and name O and segi B) 2.8 0.1 0.4
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