NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
|
|
5994 |
1ibi   |
5065 | cing | 1-original | 2 | XPLOR/CNS | dihedral angle |
! dihedral constraints
!------------------------------------------------------------------------------
!PHI: 3J(HnHa) MQ-experiment, qualitative constraints "Significant coupling"
!123
assign (segid PEPT and resid 122 and name C )
(segid PEPT and resid 123 and name N )
(segid PEPT and resid 123 and name CA )
(segid PEPT and resid 123 and name C ) 1.0 -120.000 30.00 2
!127
assign (segid PEPT and resid 126 and name C )
(segid PEPT and resid 127 and name N )
(segid PEPT and resid 127 and name CA )
(segid PEPT and resid 127 and name C ) 1.0 -120.000 30.00 2
!128
assign (segid PEPT and resid 127 and name C )
(segid PEPT and resid 128 and name N )
(segid PEPT and resid 128 and name CA )
(segid PEPT and resid 128 and name C ) 1.0 -120.000 30.00 2
!131
assign (segid PEPT and resid 130 and name C )
(segid PEPT and resid 131 and name N )
(segid PEPT and resid 131 and name CA )
(segid PEPT and resid 131 and name C ) 1.0 -120.000 30.00 2
!134
assign (segid PEPT and resid 133 and name C )
(segid PEPT and resid 134 and name N )
(segid PEPT and resid 134 and name CA )
(segid PEPT and resid 134 and name C ) 1.0 -120.000 30.00 2
!138
assign (segid PEPT and resid 137 and name C )
(segid PEPT and resid 138 and name N )
(segid PEPT and resid 138 and name CA )
(segid PEPT and resid 138 and name C ) 1.0 -120.000 30.00 2
!140
assign (segid PEPT and resid 139 and name C )
(segid PEPT and resid 140 and name N )
(segid PEPT and resid 140 and name CA )
(segid PEPT and resid 140 and name C ) 1.0 -120.000 30.00 2
!144
assign (segid PEPT and resid 143 and name C )
(segid PEPT and resid 144 and name N )
(segid PEPT and resid 144 and name CA )
(segid PEPT and resid 144 and name C ) 1.0 -120.000 30.00 2
!149
assign (segid PEPT and resid 148 and name C )
(segid PEPT and resid 149 and name N )
(segid PEPT and resid 149 and name CA )
(segid PEPT and resid 149 and name C ) 1.0 -120.000 30.00 2
!150
assign (segid PEPT and resid 149 and name C )
(segid PEPT and resid 150 and name N )
(segid PEPT and resid 150 and name CA )
(segid PEPT and resid 150 and name C ) 1.0 -120.000 30.00 2
!154
assign (segid PEPT and resid 153 and name C )
(segid PEPT and resid 154 and name N )
(segid PEPT and resid 154 and name CA )
(segid PEPT and resid 154 and name C ) 1.0 -120.000 30.00 2
!160
assign (segid PEPT and resid 159 and name C )
(segid PEPT and resid 160 and name N )
(segid PEPT and resid 160 and name CA )
(segid PEPT and resid 160 and name C ) 1.0 -120.000 30.00 2
!161
assign (segid PEPT and resid 160 and name C )
(segid PEPT and resid 161 and name N )
(segid PEPT and resid 161 and name CA )
(segid PEPT and resid 161 and name C ) 1.0 -120.000 30.00 2
!162
assign (segid PEPT and resid 161 and name C )
(segid PEPT and resid 162 and name N )
(segid PEPT and resid 162 and name CA )
(segid PEPT and resid 162 and name C ) 1.0 -120.000 30.00 2
!165
assign (segid PEPT and resid 164 and name C )
(segid PEPT and resid 165 and name N )
(segid PEPT and resid 165 and name CA )
(segid PEPT and resid 165 and name C ) 1.0 -120.000 30.00 2
!166
assign (segid PEPT and resid 165 and name C )
(segid PEPT and resid 166 and name N )
(segid PEPT and resid 166 and name CA )
(segid PEPT and resid 166 and name C ) 1.0 -120.000 30.00 2
!167
assign (segid PEPT and resid 166 and name C )
(segid PEPT and resid 167 and name N )
(segid PEPT and resid 167 and name CA )
(segid PEPT and resid 167 and name C ) 1.0 -120.000 30.00 2
!------------------------------------------------------------------------------
!PHI: hncaco experiment (dihedrals phi psi calc. from rates)
!120
assign (segid PEPT and resid 119 and name C )
(segid PEPT and resid 120 and name N )
(segid PEPT and resid 120 and name CA )
(segid PEPT and resid 120 and name C ) 1.0 -68.000 30.00 2
!122
assign (segid PEPT and resid 121 and name C )
(segid PEPT and resid 122 and name N )
(segid PEPT and resid 122 and name CA )
(segid PEPT and resid 122 and name C ) 1.0 -110.000 30.00 2
!123b
assign (segid PEPT and resid 122 and name C )
(segid PEPT and resid 123 and name N )
(segid PEPT and resid 123 and name CA )
(segid PEPT and resid 123 and name C ) 1.0 -110.000 30.00 2
!124
assign (segid PEPT and resid 123 and name C )
(segid PEPT and resid 124 and name N )
(segid PEPT and resid 124 and name CA )
(segid PEPT and resid 124 and name C ) 1.0 118.000 30.00 2
!141a
assign (segid PEPT and resid 140 and name C )
(segid PEPT and resid 141 and name N )
(segid PEPT and resid 141 and name CA )
(segid PEPT and resid 141 and name C ) 1.0 -112.000 30.00 2
!144b
assign (segid PEPT and resid 143 and name C )
(segid PEPT and resid 144 and name N )
(segid PEPT and resid 144 and name CA )
(segid PEPT and resid 144 and name C ) 1.0 -120.000 30.00 2
!145
assign (segid PEPT and resid 144 and name C )
(segid PEPT and resid 145 and name N )
(segid PEPT and resid 145 and name CA )
(segid PEPT and resid 145 and name C ) 1.0 -100.000 30.00 2
!147
assign (segid PEPT and resid 146 and name C )
(segid PEPT and resid 147 and name N )
(segid PEPT and resid 147 and name CA )
(segid PEPT and resid 147 and name C ) 1.0 -104.000 30.00 2
!150a
assign (segid PEPT and resid 149 and name C )
(segid PEPT and resid 150 and name N )
(segid PEPT and resid 150 and name CA )
(segid PEPT and resid 150 and name C ) 1.0 -124.000 30.00 2
!151
assign (segid PEPT and resid 150 and name C )
(segid PEPT and resid 151 and name N )
(segid PEPT and resid 151 and name CA )
(segid PEPT and resid 151 and name C ) 1.0 58.000 30.00 2
!168
assign (segid PEPT and resid 167 and name C )
(segid PEPT and resid 168 and name N )
(segid PEPT and resid 168 and name CA )
(segid PEPT and resid 168 and name C ) 1.0 -72.000 30.00 2
!169
assign (segid PEPT and resid 168 and name C )
(segid PEPT and resid 169 and name N )
(segid PEPT and resid 169 and name CA )
(segid PEPT and resid 169 and name C ) 1.0 -42.000 30.00 2
!171
assign (segid PEPT and resid 170 and name C )
(segid PEPT and resid 171 and name N )
(segid PEPT and resid 171 and name CA )
(segid PEPT and resid 171 and name C ) 1.0 -80.000 30.00 2
!172b
assign (segid PEPT and resid 171 and name C )
(segid PEPT and resid 172 and name N )
(segid PEPT and resid 172 and name CA )
(segid PEPT and resid 172 and name C ) 1.0 -58.000 30.00 2
!------------------------------------------------------------------------------
!PSI: hncaco experiment (dihedrals phi psi calc. from rates)
!120
assign (segid PEPT and resid 120 and name N )
(segid PEPT and resid 120 and name CA )
(segid PEPT and resid 120 and name C )
(segid PEPT and resid 121 and name N ) 1.0 106.000 30.00 2
!122
assign (segid PEPT and resid 122 and name N )
(segid PEPT and resid 122 and name CA )
(segid PEPT and resid 122 and name C )
(segid PEPT and resid 123 and name N ) 1.0 -44.000 30.00 2
!123b
assign (segid PEPT and resid 123 and name N )
(segid PEPT and resid 123 and name CA )
(segid PEPT and resid 123 and name C )
(segid PEPT and resid 124 and name N ) 1.0 -4.000 30.00 2
!124
assign (segid PEPT and resid 124 and name N )
(segid PEPT and resid 124 and name CA )
(segid PEPT and resid 124 and name C )
(segid PEPT and resid 125 and name N ) 1.0 0.000 30.00 2
!141a
assign (segid PEPT and resid 141 and name N )
(segid PEPT and resid 141 and name CA )
(segid PEPT and resid 141 and name C )
(segid PEPT and resid 142 and name N ) 1.0 136.000 30.00 2
!144b
assign (segid PEPT and resid 144 and name N )
(segid PEPT and resid 144 and name CA )
(segid PEPT and resid 144 and name C )
(segid PEPT and resid 145 and name N ) 1.0 2.000 30.00 2
!145
assign (segid PEPT and resid 145 and name N )
(segid PEPT and resid 145 and name CA )
(segid PEPT and resid 145 and name C )
(segid PEPT and resid 146 and name N ) 1.0 74.000 30.00 2
!147
assign (segid PEPT and resid 147 and name N )
(segid PEPT and resid 147 and name CA )
(segid PEPT and resid 147 and name C )
(segid PEPT and resid 148 and name N ) 1.0 122.000 40.00 2
!150a
assign (segid PEPT and resid 150 and name N )
(segid PEPT and resid 150 and name CA )
(segid PEPT and resid 150 and name C )
(segid PEPT and resid 151 and name N ) 1.0 -2.000 30.00 2
!151
assign (segid PEPT and resid 151 and name N )
(segid PEPT and resid 151 and name CA )
(segid PEPT and resid 151 and name C )
(segid PEPT and resid 152 and name N ) 1.0 -20.000 30.00 2
!168
assign (segid PEPT and resid 168 and name N )
(segid PEPT and resid 168 and name CA )
(segid PEPT and resid 168 and name C )
(segid PEPT and resid 169 and name N ) 1.0 170.000 30.00 2
!169
assign (segid PEPT and resid 169 and name N )
(segid PEPT and resid 169 and name CA )
(segid PEPT and resid 169 and name C )
(segid PEPT and resid 170 and name N ) 1.0 -26.000 30.00 2
!171
assign (segid PEPT and resid 171 and name N )
(segid PEPT and resid 171 and name CA )
(segid PEPT and resid 171 and name C )
(segid PEPT and resid 172 and name N ) 1.0 -28.000 30.00 2
!172b
assign (segid PEPT and resid 172 and name N )
(segid PEPT and resid 172 and name CA )
(segid PEPT and resid 172 and name C )
(segid PEPT and resid 173 and name N ) 1.0 -26.000 30.00 2
!------------------------------------------------------------------------------
!other PSI
!141
assign (resid 141 and name n ) (resid 141 and name ca )
(resid 141 and name c ) (resid 142 and name n ) 1.0 133.38 30.00 2
!------------------------------------------------------------------------------
! OMEGA "trans"
assign
(resid 117 and name CA )
(resid 117 and name C )
(resid 118 and name N )
(resid 118 and name CA ) 1 178.00 20.00 2
assign
(resid 118 and name CA )
(resid 118 and name C )
(resid 119 and name N )
(resid 119 and name CA ) 1 178.00 20.00 2
assign
(resid 119 and name CA )
(resid 119 and name C )
(resid 120 and name N )
(resid 120 and name CA ) 1 178.00 20.00 2
assign
(resid 120 and name CA )
(resid 120 and name C )
(resid 121 and name N )
(resid 121 and name CA ) 1 178.00 20.00 2
assign
(resid 121 and name CA )
(resid 121 and name C )
(resid 122 and name N )
(resid 122 and name CA ) 1 178.00 20.00 2
assign
(resid 122 and name CA )
(resid 122 and name C )
(resid 123 and name N )
(resid 123 and name CA ) 1 178.00 20.00 2
assign
(resid 123 and name CA )
(resid 123 and name C )
(resid 124 and name N )
(resid 124 and name CA ) 1 178.00 20.00 2
assign
(resid 124 and name CA )
(resid 124 and name C )
(resid 125 and name N )
(resid 125 and name CA ) 1 178.00 20.00 2
assign
(resid 125 and name CA )
(resid 125 and name C )
(resid 126 and name N )
(resid 126 and name CA ) 1 178.00 20.00 2
assign
(resid 126 and name CA )
(resid 126 and name C )
(resid 127 and name N )
(resid 127 and name CA ) 1 178.00 20.00 2
assign
(resid 127 and name CA )
(resid 127 and name C )
(resid 128 and name N )
(resid 128 and name CA ) 1 178.00 20.00 2
assign
(resid 128 and name CA )
(resid 128 and name C )
(resid 129 and name N )
(resid 129 and name CA ) 1 178.00 20.00 2
assign
(resid 129 and name CA )
(resid 129 and name C )
(resid 130 and name N )
(resid 130 and name CA ) 1 178.00 20.00 2
assign
(resid 130 and name CA )
(resid 130 and name C )
(resid 131 and name N )
(resid 131 and name CA ) 1 178.00 20.00 2
assign
(resid 131 and name CA )
(resid 131 and name C )
(resid 132 and name N )
(resid 132 and name CA ) 1 178.00 20.00 2
assign
(resid 132 and name CA )
(resid 132 and name C )
(resid 133 and name N )
(resid 133 and name CA ) 1 178.00 20.00 2
assign
(resid 133 and name CA )
(resid 133 and name C )
(resid 134 and name N )
(resid 134 and name CA ) 1 178.00 20.00 2
assign
(resid 134 and name CA )
(resid 134 and name C )
(resid 135 and name N )
(resid 135 and name CA ) 1 178.00 20.00 2
assign
(resid 135 and name CA )
(resid 135 and name C )
(resid 136 and name N )
(resid 136 and name CA ) 1 178.00 20.00 2
assign
(resid 136 and name CA )
(resid 136 and name C )
(resid 137 and name N )
(resid 137 and name CA ) 1 178.00 20.00 2
assign
(resid 137 and name CA )
(resid 137 and name C )
(resid 138 and name N )
(resid 138 and name CA ) 1 178.00 20.00 2
assign
(resid 138 and name CA )
(resid 138 and name C )
(resid 139 and name N )
(resid 139 and name CA ) 1 178.00 20.00 2
assign
(resid 139 and name CA )
(resid 139 and name C )
(resid 140 and name N )
(resid 140 and name CA ) 1 178.00 20.00 2
assign
(resid 140 and name CA )
(resid 140 and name C )
(resid 141 and name N )
(resid 141 and name CA ) 1 178.00 20.00 2
assign
(resid 141 and name CA )
(resid 141 and name C )
(resid 142 and name N )
(resid 142 and name CA ) 1 178.00 20.00 2
assign
(resid 142 and name CA )
(resid 142 and name C )
(resid 143 and name N )
(resid 143 and name CA ) 1 178.00 20.00 2
assign
(resid 143 and name CA )
(resid 143 and name C )
(resid 144 and name N )
(resid 144 and name CA ) 1 178.00 20.00 2
assign
(resid 144 and name CA )
(resid 144 and name C )
(resid 145 and name N )
(resid 145 and name CA ) 1 178.00 20.00 2
assign
(resid 145 and name CA )
(resid 145 and name C )
(resid 146 and name N )
(resid 146 and name CA ) 1 178.00 20.00 2
assign
(resid 146 and name CA )
(resid 146 and name C )
(resid 147 and name N )
(resid 147 and name CA ) 1 178.00 20.00 2
assign
(resid 147 and name CA )
(resid 147 and name C )
(resid 148 and name N )
(resid 148 and name CA ) 1 178.00 20.00 2
assign
(resid 148 and name CA )
(resid 148 and name C )
(resid 149 and name N )
(resid 149 and name CA ) 1 178.00 20.00 2
assign
(resid 149 and name CA )
(resid 149 and name C )
(resid 150 and name N )
(resid 150 and name CA ) 1 178.00 20.00 2
assign
(resid 150 and name CA )
(resid 150 and name C )
(resid 151 and name N )
(resid 151 and name CA ) 1 178.00 20.00 2
assign
(resid 151 and name CA )
(resid 151 and name C )
(resid 152 and name N )
(resid 152 and name CA ) 1 178.00 20.00 2
assign
(resid 152 and name CA )
(resid 152 and name C )
(resid 153 and name N )
(resid 153 and name CA ) 1 178.00 20.00 2
assign
(resid 153 and name CA )
(resid 153 and name C )
(resid 154 and name N )
(resid 154 and name CA ) 1 178.00 20.00 2
assign
(resid 154 and name CA )
(resid 154 and name C )
(resid 155 and name N )
(resid 155 and name CA ) 1 178.00 20.00 2
assign
(resid 155 and name CA )
(resid 155 and name C )
(resid 156 and name N )
(resid 156 and name CA ) 1 178.00 20.00 2
assign
(resid 156 and name CA )
(resid 156 and name C )
(resid 157 and name N )
(resid 157 and name CA ) 1 178.00 20.00 2
assign
(resid 157 and name CA )
(resid 157 and name C )
(resid 158 and name N )
(resid 158 and name CA ) 1 178.00 20.00 2
assign
(resid 158 and name CA )
(resid 158 and name C )
(resid 159 and name N )
(resid 159 and name CA ) 1 178.00 20.00 2
assign
(resid 159 and name CA )
(resid 159 and name C )
(resid 160 and name N )
(resid 160 and name CA ) 1 178.00 20.00 2
assign
(resid 160 and name CA )
(resid 160 and name C )
(resid 161 and name N )
(resid 161 and name CA ) 1 178.00 20.00 2
assign
(resid 161 and name CA )
(resid 161 and name C )
(resid 162 and name N )
(resid 162 and name CA ) 1 178.00 20.00 2
assign
(resid 162 and name CA )
(resid 162 and name C )
(resid 163 and name N )
(resid 163 and name CA ) 1 178.00 20.00 2
assign
(resid 163 and name CA )
(resid 163 and name C )
(resid 164 and name N )
(resid 164 and name CA ) 1 178.00 20.00 2
assign
(resid 164 and name CA )
(resid 164 and name C )
(resid 165 and name N )
(resid 165 and name CA ) 1 178.00 20.00 2
assign
(resid 165 and name CA )
(resid 165 and name C )
(resid 166 and name N )
(resid 166 and name CA ) 1 178.00 20.00 2
assign
(resid 166 and name CA )
(resid 166 and name C )
(resid 167 and name N )
(resid 167 and name CA ) 1 178.00 20.00 2
assign
(resid 167 and name CA )
(resid 167 and name C )
(resid 168 and name N )
(resid 168 and name CA ) 1 178.00 20.00 2
assign
(resid 168 and name CA )
(resid 168 and name C )
(resid 169 and name N )
(resid 169 and name CA ) 1 178.00 20.00 2
assign
(resid 169 and name CA )
(resid 169 and name C )
(resid 170 and name N )
(resid 170 and name CA ) 1 178.00 20.00 2
assign
(resid 170 and name CA )
(resid 170 and name C )
(resid 171 and name N )
(resid 171 and name CA ) 1 178.00 20.00 2
assign
(resid 171 and name CA )
(resid 171 and name C )
(resid 172 and name N )
(resid 172 and name CA ) 1 178.00 20.00 2
assign
(resid 172 and name CA )
(resid 172 and name C )
(resid 173 and name N )
(resid 173 and name CA ) 1 178.00 20.00 2
assign
(resid 173 and name CA )
(resid 173 and name C )
(resid 174 and name N )
(resid 174 and name CA ) 1 178.00 20.00 2
!------------------------------------------------------------------------------
! CHI1
! JNCg/JCOCg experiments
! >75% population in rotamer distribution as restraint
!resid=127 J=0.98/0.73 chi1 = 60
!popul=17.1%(180) 6.0%(-60) 76.9%(60)
assign (resid 127 and name N )
(resid 127 and name CA )
(resid 127 and name CB )
(resid 127 and name CG1) 1. 60. 20. 2
!resid=132 J=2.95/0.94 chi1 = 180
!popul=114%(180) 12.9%(-60) -27.5%(60)
assign (resid 132 and name N )
(resid 132 and name CA )
(resid 132 and name CB )
(resid 132 and name CG ) 1. 180. 20. 2
!resid=134 J=1.09/3.19 chi1 = -60
!popul=0%(180) 89%(-60) 0%(60)
assign (resid 134 and name N )
(resid 134 and name CA )
(resid 134 and name CB )
(resid 134 and name CG1) 1. -60. 20. 2
! also kompatible
!resid=154
!popul=67%(180) 102%(-60) -69%(60)
assign (resid 154 and name N )
(resid 154 and name CA )
(resid 154 and name CB )
(resid 154 and name CG1) 1. -60. 20. 2
!resid=158
!popul=0%(180) 69%(-60) 35%(60)
assign (resid 158 and name N )
(resid 158 and name CA )
(resid 158 and name CB )
(resid 158 and name CG1) 1. -60. 20. 2
!resid=160
!popul=13%(180) 25%(-60) 61%(60)
assign (resid 160 and name N )
(resid 160 and name CA )
(resid 160 and name CB )
(resid 160 and name CG1) 1. 60. 20. 2
!resid=161
!popul=34%(180) 457%(-60) -391%(60)
assign (resid 161 and name N )
(resid 161 and name CA )
(resid 161 and name CB )
(resid 161 and name CG1) 1. -60. 20. 2
!resid=165
!popul=4%(180) 379%(-60) -284%(60)
assign (resid 161 and name N )
(resid 161 and name CA )
(resid 161 and name CB )
(resid 161 and name CG1) 1. -60. 20. 2
!resid=174
!popul=65%(180) 2%(-60) 33%(60)
assign (resid 174 and name N )
(resid 174 and name CA )
(resid 174 and name CB )
(resid 174 and name CG1) 1. 180. 20. 2
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