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 |
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2268 |
1bmr   |
4853 | cing | 1-original | 1 | XPLOR/CNS | distance | NOE | simple |
remarks NOE restraints for LqhIII toxin. Krimm et al., 1998
remarks data from noesy spectrum 150 ms mixing time at 311 K, pH 5.8
remarks r0 dlow dhigh for N-H
remarks 2.1 0.3 0.9 1.8 - 3.0 strong noe
remarks 2.4 0.6 1.2 1.8 - 3.6 medium noe
remarks 2.9 1.1 2.4 1.8 - 5.3 weak noe
remarks 3.5 1.7 2.8 1.8 - 6.3 very weak noe
remarks r0 dlow dhigh for C-H
remarks 2.1 0.3 0.6 1.8 - 2.7 strong noe
remarks 2.4 0.6 0.9 1.8 - 3.3 medium noe
remarks 2.9 1.1 2.1 1.8 - 5.0 weak noe
remarks 3.5 1.7 2.5 1.8 - 6.0 very weak noe
remarks 1.0 added for noe involving CH3
remarks 1.0 added for noe involving CH2
remarks 2.0 added for noe involving aromatics H
remarks NOE restraints for VAL 1
assign (resid 1 and name ha ) (resid 1 and name hg1*) 2.4 0.6 1.9
assign (resid 1 and name ha ) (resid 1 and name hg2*) 2.9 1.1 3.1
assign (resid 1 and name ha ) (resid 1 and name hb ) 2.4 0.6 0.9
remarks sequential (i,i+1) NOE restraints
assign (resid 1 and name ha ) (resid 2 and name hn ) 2.1 0.3 0.9
assign (resid 1 and name hb ) (resid 2 and name hn ) 2.4 0.6 1.2
assign (resid 1 and name hg1*) (resid 2 and name hn ) 2.4 0.6 2.2
assign (resid 1 and name hg2*) (resid 2 and name hn ) 2.9 1.1 3.1
assign (resid 1 and name hg1*) (resid 2 and name hd1 ) 3.5 1.7 3.5
assign (resid 1 and name hg1*) (resid 2 and name hd2 ) 3.5 1.7 3.5
remarks medium (i+2 to i+4) NOE restraints
remarks long (> i+5) NOE restraints
assign (resid 1 and name ha ) (resid 54 and name hn ) 2.4 0.6 1.2
assign (resid 1 and name hb ) (resid 51 and name ha ) 2.4 0.6 0.9
assign (resid 1 and name hg1*) (resid 51 and name ha ) 2.4 0.6 1.9
assign (resid 1 and name hg1*) (resid 51 and name hb* ) 2.4 0.6 2.9
assign (resid 1 and name hg1*) (resid 52 and name hn ) 3.5 1.7 3.8
assign (resid 1 and name hg2*) (resid 52 and name hn ) 3.5 1.7 3.8
assign (resid 1 and name hg1*) (resid 53 and name ha ) 3.5 1.7 3.8
assign (resid 1 and name hg2*) (resid 53 and name ha ) 3.5 1.7 3.8
assign (resid 1 and name hg2*) (resid 51 and name ha ) 2.4 0.6 1.9
assign (resid 1 and name hg2*) (resid 51 and name hb* ) 2.1 0.3 2.6
assign (resid 1 and name hg1*) (resid 54 and name hn ) 2.9 1.1 3.4
remarks NOE restraints for ARG 2
assign (resid 2 and name hn ) (resid 2 and name hb* ) 2.4 0.6 2.2
assign (resid 2 and name hn ) (resid 2 and name hg* ) 2.4 0.6 2.2
assign (resid 2 and name ha ) (resid 2 and name hb* ) 2.4 0.6 1.9
assign (resid 2 and name ha ) (resid 2 and name hg* ) 2.4 0.6 1.9
remarks sequential (i,i+1) NOE restraints
assign (resid 2 and name ha ) (resid 3 and name hn ) 2.1 0.3 0.9
assign (resid 2 and name hb* ) (resid 3 and name hn ) 2.4 0.6 2.2
assign (resid 2 and name hg* ) (resid 3 and name hn ) 2.9 1.1 3.4
remarks medium (i+2 to i+4) NOE restraints
remarks long (> i+4) NOE restraints
assign (resid 2 and name hn ) (resid 52 and name hn ) 2.4 0.6 1.2
assign (resid 2 and name hn ) (resid 51 and name ha ) 2.9 1.1 2.4
assign (resid 2 and name hn ) (resid 51 and name hb* ) 3.5 1.7 3.8
assign (resid 2 and name ha ) (resid 51 and name ha ) 3.5 1.7 2.5
assign (resid 2 and name hd1 ) (resid 54 and name ha ) 3.5 1.7 2.5
assign (resid 2 and name hd2 ) (resid 54 and name ha ) 3.5 1.7 2.5
assign (resid 2 and name hg* ) (resid 54 and name ha ) 3.5 1.7 3.5
assign (resid 2 and name he ) (resid 57 and name ha1 ) 2.9 1.1 2.4
assign (resid 2 and name he ) (resid 57 and name ha2 ) 2.4 0.6 0.9
assign (resid 2 and name he ) (resid 58 and name hd1*) 2.4 0.6 1.9
assign (resid 2 and name hh1*) (resid 58 and name hd1*) 3.5 1.7 4.5
assign (resid 2 and name hd* ) (resid 58 and name hg2*) 3.5 1.7 4.5
remarks NOE restraints for ASP 3
assign (resid 3 and name hn ) (resid 3 and name hb2 ) 2.4 0.6 1.2
assign (resid 3 and name hn ) (resid 3 and name hb1 ) 2.9 1.1 2.4
assign (resid 3 and name ha ) (resid 3 and name hb2 ) 2.9 1.1 2.1
assign (resid 3 and name ha ) (resid 3 and name hb1 ) 2.4 0.6 0.9
remarks sequential (i,i+1) NOE restraints
assign (resid 3 and name hn ) (resid 4 and name hn ) 3.5 1.7 2.8
assign (resid 3 and name ha ) (resid 4 and name hn ) 2.1 0.3 0.9
assign (resid 3 and name hb1 ) (resid 4 and name hn ) 3.5 1.7 2.8
assign (resid 3 and name hb2 ) (resid 4 and name hn ) 2.9 1.1 2.4
remarks medium (i+2 to i+4) NOE restraints
remarks long (> i+4) NOE restraints
assign (resid 3 and name ha ) (resid 50 and name ha ) 2.4 0.6 0.9
assign (resid 3 and name ha ) (resid 51 and name hn ) 2.9 1.1 2.4
assign (resid 3 and name ha ) (resid 51 and name ha ) 3.5 1.7 2.5
assign (resid 3 and name ha ) (resid 52 and name hn ) 3.5 1.7 2.8
assign (resid 3 and name hb1 ) (resid 50 and name ha ) 2.9 1.1 2.1
assign (resid 3 and name hb1 ) (resid 48 and name hz2 ) 2.4 0.6 0.9
assign (resid 3 and name hb2 ) (resid 50 and name ha ) 2.9 1.1 2.1
assign (resid 3 and name hb2 ) (resid 48 and name hz2 ) 2.4 0.6 0.9
assign (resid 3 and name hb1 ) (resid 50 and name hd21) 2.9 1.1 2.4
assign (resid 3 and name hb2 ) (resid 50 and name hd21) 2.9 1.1 2.4
remarks NOE restraints for GLY 4
remarks sequential (i,i+1) NOE restraints
assign (resid 4 and name ha* ) (resid 5 and name hn ) 2.1 0.3 1.9
remarks medium (i+2 to i+4) NOE restraints
remarks long (> i+4) NOE restraints
assign (resid 4 and name hn ) (resid 49 and name hn ) 2.4 0.6 1.2
assign (resid 4 and name hn ) (resid 50 and name ha ) 2.9 1.1 2.4
assign (resid 4 and name ha* ) (resid 48 and name hz3 ) 2.9 1.1 3.1
assign (resid 4 and name ha* ) (resid 58 and name hd1*) 2.9 1.1 4.1
assign (resid 4 and name ha* ) (resid 58 and name hg2*) 2.9 1.1 4.1
remarks NOE restraints for TYR 5
assign (resid 5 and name hn ) (resid 5 and name hb2 ) 2.4 0.6 1.2
assign (resid 5 and name hn ) (resid 5 and name hb1 ) 2.9 1.1 2.4
assign (resid 5 and name ha ) (resid 5 and name hb2 ) 2.9 1.1 2.1
assign (resid 5 and name ha ) (resid 5 and name hb1 ) 2.4 0.6 0.9
assign (resid 5 and name ha ) (resid 5 and name hd* ) 2.1 0.3 2.9
remarks sequential (i,i+1) NOE restraints
assign (resid 5 and name ha ) (resid 6 and name hn ) 2.1 0.3 0.9
remarks medium (i+2 to i+4) NOE restraints
remarks long (> i+4) NOE restraints
assign (resid 5 and name hn ) (resid 48 and name he3 ) 3.5 1.7 2.8
assign (resid 5 and name hn ) (resid 48 and name hz3 ) 3.5 1.7 2.8
assign (resid 5 and name hn ) (resid 58 and name hb ) 3.5 1.7 2.8
assign (resid 5 and name hn ) (resid 58 and name hg2*) 3.5 1.7 3.8
assign (resid 5 and name hn ) (resid 58 and name hd1*) 2.4 0.6 2.2
assign (resid 5 and name ha ) (resid 48 and name ha ) 2.4 0.6 0.9
assign (resid 5 and name ha ) (resid 48 and name he3 ) 3.5 1.7 2.5
assign (resid 5 and name ha ) (resid 49 and name hn ) 2.4 0.6 1.2
assign (resid 5 and name hb1 ) (resid 59 and name hn ) 3.5 1.7 2.8
assign (resid 5 and name hb1 ) (resid 59 and name hb ) 2.9 1.1 2.1
assign (resid 5 and name hb2 ) (resid 59 and name hn ) 2.9 1.1 2.4
assign (resid 5 and name hb2 ) (resid 59 and name hb ) 2.9 1.1 2.1
assign (resid 5 and name hd* ) (resid 46 and name hb* ) 2.1 0.3 3.6
assign (resid 5 and name hd* ) (resid 47 and name hb* ) 2.9 1.1 5.1
assign (resid 5 and name hd* ) (resid 48 and name ha ) 2.4 0.6 2.9
assign (resid 5 and name hd* ) (resid 48 and name he3 ) 2.4 0.6 2.9
assign (resid 5 and name hd* ) (resid 48 and name hz3 ) 2.4 0.6 2.9
assign (resid 5 and name he* ) (resid 38 and name hn ) 3.5 1.7 4.8
assign (resid 5 and name he* ) (resid 38 and name ha1 ) 2.9 1.1 4.1
assign (resid 5 and name he* ) (resid 38 and name ha2 ) 2.9 1.1 4.1
assign (resid 5 and name he* ) (resid 46 and name hb* ) 2.1 0.3 3.6
assign (resid 5 and name he* ) (resid 47 and name hn ) 2.9 1.1 4.4
assign (resid 5 and name he* ) (resid 48 and name ha ) 2.9 1.1 4.1
assign (resid 5 and name he* ) (resid 48 and name he3 ) 2.4 0.6 2.9
assign (resid 5 and name he* ) (resid 48 and name hz3 ) 2.4 0.6 2.9
assign (resid 5 and name hd* ) (resid 48 and name hd1 ) 3.5 1.7 4.5
assign (resid 5 and name he* ) (resid 48 and name hd1 ) 3.5 1.7 4.5
remarks NOE restraints for ILE 6
remarks sequential (i,i+1) NOE restraints
assign (resid 6 and name ha ) (resid 7 and name hn ) 2.1 0.3 0.9
assign (resid 6 and name ha ) (resid 7 and name hb* ) 2.9 1.1 3.1
assign (resid 6 and name hb ) (resid 7 and name hn ) 2.9 1.1 2.4
assign (resid 6 and name hg1*) (resid 7 and name hn ) 2.4 0.6 2.2
assign (resid 6 and name hg2*) (resid 7 and name hn ) 2.4 0.6 2.2
remarks medium (i+2 to i+4) NOE restraints
remarks long (> i+4) NOE restraints
assign (resid 6 and name hn ) (resid 48 and name ha ) 2.9 1.1 2.4
assign (resid 6 and name ha ) (resid 59 and name hn ) 2.9 1.1 2.4
assign (resid 6 and name ha ) (resid 58 and name ha ) 2.4 0.6 0.9
assign (resid 6 and name hb ) (resid 14 and name hd* ) 3.5 1.7 4.5
assign (resid 6 and name hg2*) (resid 13 and name ha ) 3.5 1.7 3.5
assign (resid 6 and name hg2*) (resid 14 and name hb1 ) 2.9 1.1 3.1
assign (resid 6 and name hg2*) (resid 14 and name hb2 ) 2.9 1.1 3.1
assign (resid 6 and name hg2*) (resid 14 and name hd* ) 2.1 0.3 3.6
assign (resid 6 and name hg2*) (resid 14 and name he* ) 2.9 1.1 5.1
assign (resid 6 and name hd1*) (resid 26 and name hb1 ) 2.9 1.1 3.1
assign (resid 6 and name hd1*) (resid 26 and name hb2 ) 2.9 1.1 3.1
assign (resid 6 and name hg2*) (resid 27 and name ha ) 2.9 1.1 3.1
assign (resid 6 and name hg2*) (resid 47 and name hn ) 2.4 0.6 2.2
assign (resid 6 and name hd1*) (resid 56 and name hb ) 2.9 1.1 3.1
assign (resid 6 and name hg1*) (resid 14 and name hd* ) 3.5 1.7 5.5
assign (resid 6 and name hg1*) (resid 14 and name he* ) 2.9 1.1 5.1
assign (resid 6 and name hd1*) (resid 14 and name hd* ) 2.9 1.1 5.1
assign (resid 6 and name hd1*) (resid 14 and name he* ) 3.5 1.7 5.5
assign (resid 6 and name hd1*) (resid 56 and name hg1*) 2.4 0.6 2.9
remarks NOE restraints for ALA 7
remarks sequential (i,i+1) NOE restraints
assign (resid 7 and name ha ) (resid 8 and name hn ) 2.4 0.6 1.2
assign (resid 7 and name hb* ) (resid 8 and name hn ) 2.9 1.1 3.4
remarks medium (i+2 to i+4) NOE restraints
remarks long (> i+4) NOE restraints
assign (resid 7 and name hn ) (resid 58 and name ha ) 2.4 0.6 1.2
assign (resid 7 and name hn ) (resid 58 and name hg2*) 2.9 1.1 3.4
assign (resid 7 and name hn ) (resid 58 and name hd1*) 2.9 1.1 3.4
assign (resid 7 and name hn ) (resid 58 and name hb ) 2.9 1.1 2.4
assign (resid 7 and name ha ) (resid 13 and name ha ) 3.5 1.7 2.5
assign (resid 7 and name ha ) (resid 14 and name hd* ) 3.5 1.7 4.5
assign (resid 7 and name ha ) (resid 59 and name hd1*) 2.9 1.1 3.1
assign (resid 7 and name hb* ) (resid 12 and name hn ) 2.4 0.6 2.2
assign (resid 7 and name hb* ) (resid 14 and name ha ) 2.9 1.2 3.1
assign (resid 7 and name hb* ) (resid 58 and name hn ) 2.9 1.1 3.4
assign (resid 7 and name hb* ) (resid 58 and name ha ) 2.4 0.6 1.9
assign (resid 7 and name hb* ) (resid 59 and name hn ) 2.4 0.6 2.2
assign (resid 7 and name hb* ) (resid 59 and name ha ) 2.4 0.6 1.9
assign (resid 7 and name hb* ) (resid 59 and name hd1*) 2.9 1.1 4.1
assign (resid 7 and name hb* ) (resid 11 and name ha ) 2.9 1.1 3.1
remarks NOE restraints for GLN 8
remarks sequential (i,i+1) NOE restraints
assign (resid 8 and name ha ) (resid 9 and name hd1 ) 2.4 0.6 0.9
assign (resid 8 and name ha ) (resid 9 and name hd2 ) 2.4 0.6 0.9
assign (resid 8 and name hb* ) (resid 9 and name hd1 ) 2.9 1.1 3.1
assign (resid 8 and name hb* ) (resid 9 and name hd2 ) 2.9 1.1 3.1
remarks medium (i+2 to i+4) NOE restraints
assign (resid 8 and name hn ) (resid 12 and name hn ) 2.4 0.6 1.2
assign (resid 8 and name hb* ) (resid 12 and name hn ) 3.5 1.7 3.8
assign (resid 8 and name hb* ) (resid 12 and name hb2 ) 2.4 0.6 1.9
assign (resid 8 and name hb* ) (resid 12 and name hb1 ) 2.9 1.1 3.1
remarks long (> i+4) NOE restraints
assign (resid 8 and name hn ) (resid 14 and name he* ) 3.5 1.7 4.8
assign (resid 8 and name ha ) (resid 14 and name he* ) 2.9 1.1 4.1
assign (resid 8 and name hg* ) (resid 14 and name hd* ) 3.5 1.7 5.5
assign (resid 8 and name hg* ) (resid 14 and name he* ) 2.1 0.3 3.6
assign (resid 8 and name hb* ) (resid 14 and name he* ) 2.4 0.6 3.9
assign (resid 8 and name he2*) (resid 14 and name ha ) 2.4 0.6 2.2
assign (resid 8 and name he2*) (resid 14 and name hd* ) 3.5 1.7 5.5
assign (resid 8 and name he2*) (resid 15 and name hn ) 3.5 1.7 3.8
remarks NOE restraints for PRO 9
remarks sequential (i,i+1) NOE restraints
assign (resid 9 and name ha ) (resid 10 and name hn ) 2.9 1.1 2.4
assign (resid 9 and name ha ) (resid 10 and name ha ) 2.9 1.1 2.1
remarks medium (i+2 to i+4) NOE restraints
assign (resid 9 and name ha ) (resid 11 and name hn ) 2.9 1.1 2.4
remarks long (> i+4) NOE restraints
remarks NOE restraints for GLU 10
assign (resid 10 and name hn ) (resid 10 and name hb1 ) 2.9 1.1 2.4
assign (resid 10 and name hn ) (resid 10 and name hb2 ) 2.4 0.6 1.2
assign (resid 10 and name ha ) (resid 10 and name hb2 ) 2.9 1.1 2.4
assign (resid 10 and name ha ) (resid 10 and name hb1 ) 2.4 0.6 1.2
remarks sequential (i,i+1) NOE restraints
assign (resid 10 and name ha ) (resid 11 and name hn ) 2.4 0.6 1.2
remarks medium (i+2 to i+4) NOE restraints
remarks long (> i+4) NOE restraints
assign (resid 10 and name hn ) (resid 66 and name hn ) 2.9 1.1 2.4
assign (resid 10 and name hn ) (resid 67 and name ha ) 3.5 1.7 2.8
assign (resid 10 and name ha ) (resid 66 and name he1 ) 2.4 0.6 0.9
assign (resid 10 and name hb1 ) (resid 66 and name hb* ) 2.9 1.1 3.1
assign (resid 10 and name hb2 ) (resid 66 and name hb* ) 2.9 1.1 3.1
assign (resid 10 and name hb2 ) (resid 66 and name hn ) 3.5 1.7 3.5
remarks NOE restraints for ASN 11
remarks sequential (i,i+1) NOE restraints
assign (resid 11 and name hn ) (resid 12 and name hn ) 2.4 0.6 1.2
assign (resid 11 and name ha ) (resid 12 and name hn ) 2.4 0.6 1.2
remarks medium (i+2 to i+4) NOE restraints
remarks long (> i+4) NOE restraints
assign (resid 11 and name hd22 ) (resid 43 and name he1 ) 3.5 1.7 2.8
assign (resid 11 and name hd21 ) (resid 63 and name hb1 ) 2.9 1.1 2.4
assign (resid 11 and name hd21 ) (resid 63 and name hb2 ) 2.9 1.1 2.4
assign (resid 11 and name hd22 ) (resid 63 and name hb1 ) 2.9 1.1 2.4
assign (resid 11 and name hd22 ) (resid 63 and name hb2 ) 2.9 1.1 2.4
assign (resid 11 and name hd21 ) (resid 60 and name hg2*) 2.9 1.1 3.4
assign (resid 11 and name hd21 ) (resid 60 and name hn ) 2.9 1.1 2.4
assign (resid 11 and name hd22 ) (resid 60 and name hn ) 3.5 1.7 2.8
assign (resid 11 and name hd21 ) (resid 63 and name hn ) 2.9 1.1 2.4
assign (resid 11 and name hd21 ) (resid 59 and name hg2*) 2.9 1.1 3.4
remarks NOE restraints for CYS 12
assign (resid 12 and name hn ) (resid 12 and name hb1 ) 2.9 1.1 2.4
assign (resid 12 and name hn ) (resid 12 and name hb2 ) 2.4 0.6 1.2
assign (resid 12 and name ha ) (resid 12 and name hb1 ) 2.4 0.6 1.2
assign (resid 12 and name ha ) (resid 12 and name hb2 ) 2.9 1.1 2.4
remarks sequential (i,i+1) NOE restraints
assign (resid 12 and name ha ) (resid 13 and name hn ) 2.1 0.3 0.9
assign (resid 12 and name hb1 ) (resid 13 and name hn ) 2.9 1.1 2.4
assign (resid 12 and name hb2 ) (resid 13 and name hn ) 2.9 1.1 2.4
remarks medium (i+2 to i+4) NOE restraints
remarks long (> i+4) NOE restraints
assign (resid 12 and name hn ) (resid 59 and name hd1*) 3.5 1.7 3.8
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