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 |
|
|
536536 |
2lbn   |
17571 | cing | 1-original | 2 | XPLOR/CNS | dihedral angle |
!remark phi angle constraints
!phi constraints obtained from HNHA using parameters established in
! Biochemistry 1994, 33,2761; Biochemistry 2000, 39,8382
! J < 5.5 Hz -60 30 ; J > 7 Hz -120 60; J > 8 Hz -120 50 ; J > 9 Hz -120 40
! J > 5.5 Hz < 7 Hz -100 80
! CSI-based restraints; helical residues -60 30, -40 40; sheet -120 60, 120 60
! Wishart, D.S.; Sykes, B. D.; Richards, F. M. Biochemistry (1992) 31, 1647-1651
! Another CSI based restrain Biochemistry 1997, 36, 1389 (except Gly and Pro)
! For nonglycine, unassigned from exp or secondary structure, set phi -90 90
! Mo et al. PNAS 2001, 98(5), 2352-2357
! HNHA, TALOS data coupled with CSI phi/psi
! date of calculation - 040501
!! l3
assign (resid 2 and name c ) (resid 3 and name n )
(resid 3 and name ca) (resid 3 and name c ) 1.0 -78.0 60.0 2
!! d4
assign (resid 3 and name c ) (resid 4 and name n )
(resid 4 and name ca) (resid 4 and name c ) 1.0 -120.0 60.0 2
!! TALOS indicates -78.0 30.0
!! l5
assign (resid 4 and name c ) (resid 5 and name n )
(resid 5 and name ca) (resid 5 and name c ) 1.0 -100.0 80.0 2
!! d6
assign (resid 5 and name c ) (resid 6 and name n )
(resid 6 and name ca) (resid 6 and name c ) 1.0 -120.0 60.0 2
!! v7
assign (resid 6 and name c ) (resid 7 and name n )
(resid 7 and name ca) (resid 7 and name c ) 1.0 -85.0 30.0 2
!! r8
assign (resid 7 and name c ) (resid 8 and name n )
(resid 8 and name ca) (resid 8 and name c ) 1.0 -100.0 80.0 2
!! l11
assign (resid 10 and name c ) (resid 11 and name n )
(resid 11 and name ca) (resid 11 and name c ) 1.0 -99.0 30.0 2
!! c13
assign (resid 12 and name c ) (resid 13 and name n )
(resid 13 and name ca) (resid 13 and name c ) 1.0 -90.0 60.0 2
!! k18
assign (resid 17 and name c ) (resid 18 and name n )
(resid 18 and name ca) (resid 18 and name c ) 1.0 -87.0 20.0 2
!! HNHA indicates -120 60
!! r20
assign (resid 19 and name c ) (resid 20 and name n )
(resid 20 and name ca) (resid 20 and name c ) 1.0 -117.0 60.0 2
!! i26
assign (resid 25 and name c ) (resid 26 and name n )
(resid 26 and name ca) (resid 26 and name c ) 1.0 -130.0 30.0 2
!! c27
assign (resid 26 and name c ) (resid 27 and name n )
(resid 27 and name ca) (resid 27 and name c ) 1.0 -120.0 50.0 2
!! c28
assign (resid 27 and name c ) (resid 28 and name n )
(resid 28 and name ca) (resid 28 and name c ) 1.0 -120.0 40.0 2
!! d30, e31, l32 obtained from 283K hnha
!! d30
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 60.0 2
!! e31
assign (resid 30 and name c ) (resid 31 and name n )
(resid 31 and name ca) (resid 31 and name c ) 1.0 -80.0 40.0 2
!! l32
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
!! c34
assign (resid 33 and name c ) (resid 34 and name n )
(resid 34 and name ca) (resid 34 and name c ) 1.0 -120.0 50.0 2
!! f35
assign (resid 34 and name c ) (resid 35 and name n )
(resid 35 and name ca) (resid 35 and name c ) 1.0 -100.0 30.0 2
!! v36
assign (resid 35 and name c ) (resid 36 and name n )
(resid 36 and name ca) (resid 36 and name c ) 1.0 -103.0 40.0 2
!! a39
assign (resid 38 and name c ) (resid 39 and name n )
(resid 39 and name ca) (resid 39 and name c ) 1.0 -64.0 50.0 2
!! e40
assign (resid 39 and name c ) (resid 40 and name n )
(resid 40 and name ca) (resid 40 and name c ) 1.0 -63.0 60.0 2
!! a41
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 50.0 2
!! l42
assign (resid 41 and name c ) (resid 42 and name n )
(resid 42 and name ca) (resid 42 and name c ) 1.0 -60.0 20.0 2
!! r43
assign (resid 42 and name c ) (resid 43 and name n )
(resid 43 and name ca) (resid 43 and name c ) 1.0 -79.0 30.0 2
!! c44
assign (resid 43 and name c ) (resid 44 and name n )
(resid 44 and name ca) (resid 44 and name c ) 1.0 -100.0 80.0 2
!! q45
assign (resid 44 and name c ) (resid 45 and name n )
(resid 45 and name ca) (resid 45 and name c ) 1.0 -70.0 40.0 2
!! e46
assign (resid 45 and name c ) (resid 46 and name n )
(resid 46 and name ca) (resid 46 and name c ) 1.0 -100.0 80.0 2
!! l50
assign (resid 49 and name c ) (resid 50 and name n )
(resid 50 and name ca) (resid 50 and name c ) 1.0 -114.0 30.0 2
!! q58
assign (resid 57 and name c ) (resid 58 and name n )
(resid 58 and name ca) (resid 58 and name c ) 1.0 -90.0 40.0 2
!! k59
assign (resid 58 and name c ) (resid 59 and name n )
(resid 59 and name ca) (resid 59 and name c ) 1.0 -55.0 30.0 2
!! c61
assign (resid 60 and name c ) (resid 61 and name n )
(resid 61 and name ca) (resid 61 and name c ) 1.0 -100.0 80.0 2
!! s63 obtained from 283K hnha
!! s63
assign (resid 62 and name c ) (resid 63 and name n )
(resid 63 and name ca) (resid 63 and name c ) 1.0 -120.0 50.0 2
!! r66
assign (resid 65 and name c ) (resid 66 and name n )
(resid 66 and name ca) (resid 66 and name c ) 1.0 -140.0 40.0 2
!! c67
assign (resid 66 and name c ) (resid 67 and name n )
(resid 67 and name ca) (resid 67 and name c ) 1.0 -60.0 30.0 2
!! TALOS phi for a69 was -117.6 33.9
!! HNHA indicates for a69 -60.0 30 or -100 80
!! a69
assign (resid 68 and name c ) (resid 69 and name n )
(resid 69 and name ca) (resid 69 and name c ) 1.0 -117.6 50.0 2
!! i72
assign (resid 71 and name c ) (resid 72 and name n )
(resid 72 and name ca) (resid 72 and name c ) 1.0 -120.0 60.0 2
!! c73
assign (resid 72 and name c ) (resid 73 and name n )
(resid 73 and name ca) (resid 73 and name c ) 1.0 -120.0 50.0 2
!! c74
assign (resid 73 and name c ) (resid 74 and name n )
(resid 74 and name ca) (resid 74 and name c ) 1.0 -120.0 50.0 2
!! s75
assign (resid 74 and name c ) (resid 75 and name n )
(resid 75 and name ca) (resid 75 and name c ) 1.0 -110.7 26.2 2
!! d77
assign (resid 76 and name c ) (resid 77 and name n )
(resid 77 and name ca) (resid 77 and name c ) 1.0 -100.0 50.0 2
!! c79
assign (resid 78 and name c ) (resid 79 and name n )
(resid 79 and name ca) (resid 79 and name c ) 1.0 -120.0 50.0 2
!! e80
assign (resid 79 and name c ) (resid 80 and name n )
(resid 80 and name ca) (resid 80 and name c ) 1.0 -140.0 40.0 2
!! e81
assign (resid 80 and name c ) (resid 81 and name n )
(resid 81 and name ca) (resid 81 and name c ) 1.0 -60.0 30.0 2
!! d82
assign (resid 81 and name c ) (resid 82 and name n )
(resid 82 and name ca) (resid 82 and name c ) 1.0 -120.0 50.0 2
!! a84
assign (resid 83 and name c ) (resid 84 and name n )
(resid 84 and name ca) (resid 84 and name c ) 1.0 -60.0 30.0 2
!! c85 obtained from 283K hnha
!! c85
assign (resid 84 and name c ) (resid 85 and name n )
(resid 85 and name ca) (resid 85 and name c ) 1.0 -120.0 50.0 2
!! e88
assign (resid 87 and name c ) (resid 88 and name n )
(resid 88 and name ca) (resid 88 and name c ) 1.0 -100.0 80.0 2
!! a89
assign (resid 88 and name c ) (resid 89 and name n )
(resid 89 and name ca) (resid 89 and name c ) 1.0 -100.0 80.0 2
!! a90
assign (resid 89 and name c ) (resid 90 and name n )
(resid 90 and name ca) (resid 90 and name c ) 1.0 -76.0 20.0 2
!! f91
assign (resid 90 and name c ) (resid 91 and name n )
(resid 91 and name ca) (resid 91 and name c ) 1.0 -82.0 20.0 2
!remark psi angles constraints
!! l5
!! assign (resid 5 and name n ) (resid 5 and name ca)
!! (resid 5 and name c ) (resid 6 and name n ) 1.0 138.0 40.0 2
!! v7
assign (resid 7 and name n ) (resid 7 and name ca)
(resid 7 and name c ) (resid 8 and name n ) 1.0 40.0 40.0 2
!! before rdc1 (resid 7 and name c ) (resid 8 and name n ) 1.0 80.0 40.0 2
!! before rdc0 (resid 7 and name c ) (resid 8 and name n ) 1.0 126.0 40.0 2
!! l11
assign (resid 11 and name n ) (resid 11 and name ca)
(resid 11 and name c ) (resid 12 and name n ) 1.0 132.0 40.0 2
!! k18
assign (resid 18 and name n ) (resid 18 and name ca)
(resid 18 and name c ) (resid 19 and name n ) 1.0 -50.0 40.0 2
!! r20
assign (resid 20 and name n ) (resid 20 and name ca)
(resid 20 and name c ) (resid 21 and name n ) 1.0 141.0 40.0 2
!! i26
assign (resid 26 and name n ) (resid 26 and name ca)
(resid 26 and name c ) (resid 27 and name n ) 1.0 141.0 60.0 2
!! e31
assign (resid 31 and name n ) (resid 31 and name ca)
(resid 31 and name c ) (resid 32 and name n ) 1.0 -11.0 40.0 2
!! f35
assign (resid 35 and name n ) (resid 35 and name ca)
(resid 35 and name c ) (resid 36 and name n ) 1.0 138.0 40.0 2
!! v36
assign (resid 36 and name n ) (resid 36 and name ca)
(resid 36 and name c ) (resid 37 and name n ) 1.0 128.0 40.0 2
!! a39
assign (resid 39 and name n ) (resid 39 and name ca)
(resid 39 and name c ) (resid 40 and name n ) 1.0 -32.0 60.0 2
!! e40
assign (resid 40 and name n ) (resid 40 and name ca)
(resid 40 and name c ) (resid 41 and name n ) 1.0 -32.0 40.0 2
!! l42
assign (resid 42 and name n ) (resid 42 and name ca)
(resid 42 and name c ) (resid 43 and name n ) 1.0 -35.0 50.0 2
!! r43
assign (resid 43 and name n ) (resid 43 and name ca)
(resid 43 and name c ) (resid 44 and name n ) 1.0 -17.0 40.0 2
!! q45
assign (resid 45 and name n ) (resid 45 and name ca)
(resid 45 and name c ) (resid 46 and name n ) 1.0 -19.0 40.0 2
!! l50
assign (resid 50 and name n ) (resid 50 and name ca)
(resid 50 and name c ) (resid 51 and name n ) 1.0 115.0 40.0 2
!! q58
assign (resid 58 and name n ) (resid 58 and name ca)
(resid 58 and name c ) (resid 59 and name n ) 1.0 131.0 40.0 2
!! r66
assign (resid 66 and name n ) (resid 66 and name ca)
(resid 66 and name c ) (resid 67 and name n ) 1.0 144.0 40.0 2
!! a69
assign (resid 69 and name n ) (resid 69 and name ca)
(resid 69 and name c ) (resid 70 and name n ) 1.0 158.0 30.0 2
!! s75
assign (resid 75 and name n ) (resid 75 and name ca)
(resid 75 and name c ) (resid 76 and name n ) 1.0 -90.0 40.0 2
!! d77
assign (resid 77 and name n ) (resid 77 and name ca)
(resid 77 and name c ) (resid 78 and name n ) 1.0 -50.0 40.0 2
!! e80
assign (resid 80 and name n ) (resid 80 and name ca)
(resid 80 and name c ) (resid 81 and name n ) 1.0 136.0 40.0 2
!! a90
assign (resid 90 and name n ) (resid 90 and name ca)
(resid 90 and name c ) (resid 91 and name n ) 1.0 -175.0 40.0 2
!! f91
assign (resid 91 and name n ) (resid 91 and name ca)
(resid 91 and name c ) (resid 92 and name n ) 1.0 60.0 60.0 2
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