NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | position | program | type |
25496 | 2k9a | cing | 1-original | 3 | STAR | unknown |
##################################### # Stereo assignments # ##################################### save_stereoassignments _Saveframe_category stereoassignments # This saveframe is MANDATORY when one or more save_frames have a value for # _Floating_chirality of partial (aromatics etc. do not need to be identified). # Notes: # * Distance constraints with a pseudoatom can exist though the group is # defined to be assigned here. # * The closely related atom nomenclature issues are dealt with in the # saveframe category conformer_atom_nom_map. Here the stereoassignments of the # distance constraints with respect to the IUPAC nomenclature is described. # A stereogroup is considered floating if the assignements differs over the # different models in the ensemble. # Only fields marked with a question mark need to be filled in. _Details ; Derived from an Aria sequence file ; loop_ _Stereo_assignment_ID # Runs from 1 to the number of groups defined # here. _Mol_system_component_ID _Residue_seq_code _Residue_label _Atom_pseudo_name # use IUPAC pseudo atom names if available _Atom_pseudo_type # Based on AQUA definitions _Assignment_code _Atom_one_atom_name _Atom_two_atom_name _Atom_three_atom_name # example: ## 1 30 VAL QG 4 . swap MG1 MG2 . ## 2 43 LYS QB 1 . asis HB2 HB3 . ## 3 50 PHE QR 7 . float QD QE HZ ## 4 1 DADE "Q2'" 1 . asis "H2'" "H2''" . # Enumeration for _Assignment_code: # asis Stereo group is assigned as is # swap Stereo group is assigned but needs to be swapped # (This can be done at the BMRB) # float Stereo group is left to float 1 . 1 MET QB 1 ? HB2 HB3 . 2 . 1 MET QG 1 ? HG2 HG3 . 3 . 2 ASP QB 1 ? HB2 HB3 . 4 . 4 LEU QB 1 ? HB2 HB3 . 5 . 4 LEU QD 4 ? MD1 MD2 . 6 . 5 GLU QB 1 ? HB2 HB3 . 7 . 5 GLU QG 1 ? HG2 HG3 . 8 . 6 GLY QA 1 ? HA2 HA3 . 9 . 7 GLU QB 1 ? HB2 HB3 . 10 . 7 GLU QG 1 ? HG2 HG3 . 11 . 8 SER QB 1 ? HB2 HB3 . 12 . 9 PHE QB 1 ? HB2 HB3 . 13 . 9 PHE QE 5 ? HE1 HE2 . 14 . 9 PHE QD 5 ? HD1 HD2 . 15 . 9 PHE QR 7 ? QD QE HZ 16 . 11 LEU QB 1 ? HB2 HB3 . 17 . 11 LEU QD 4 ? MD1 MD2 . 18 . 12 SER QB 1 ? HB2 HB3 . 19 . 13 PHE QB 1 ? HB2 HB3 . 20 . 13 PHE QE 5 ? HE1 HE2 . 21 . 13 PHE QD 5 ? HD1 HD2 . 22 . 13 PHE QR 7 ? QD QE HZ 23 . 14 SER QB 1 ? HB2 HB3 . 24 . 15 SER QB 1 ? HB2 HB3 . 25 . 17 SER QB 1 ? HB2 HB3 . 26 . 18 ASP QB 1 ? HB2 HB3 . 27 . 20 GLU QB 1 ? HB2 HB3 . 28 . 20 GLU QG 1 ? HG2 HG3 . 29 . 21 PHE QB 1 ? HB2 HB3 . 30 . 21 PHE QE 5 ? HE1 HE2 . 31 . 21 PHE QD 5 ? HD1 HD2 . 32 . 21 PHE QR 7 ? QD QE HZ 33 . 22 ASP QB 1 ? HB2 HB3 . 34 . 24 VAL QG 4 ? MG1 MG2 . 35 . 25 VAL QG 4 ? MG1 MG2 . 36 . 26 GLY QA 1 ? HA2 HA3 . 37 . 27 TYR QB 1 ? HB2 HB3 . 38 . 27 TYR QE 5 ? HE1 HE2 . 39 . 27 TYR QD 5 ? HD1 HD2 . 40 . 27 TYR QR 6 ? QD QE . 41 . 28 LEU QB 1 ? HB2 HB3 . 42 . 28 LEU QD 4 ? MD1 MD2 . 43 . 29 GLU QB 1 ? HB2 HB3 . 44 . 29 GLU QG 1 ? HG2 HG3 . 45 . 30 ASP QB 1 ? HB2 HB3 . 46 . 31 ILE QG 1 ? HG12 HG13 . 47 . 32 ILE QG 1 ? HG12 HG13 . 48 . 33 MET QB 1 ? HB2 HB3 . 49 . 33 MET QG 1 ? HG2 HG3 . 50 . 34 ASP QB 1 ? HB2 HB3 . 51 . 35 ASP QB 1 ? HB2 HB3 . 52 . 36 GLU QB 1 ? HB2 HB3 . 53 . 36 GLU QG 1 ? HG2 HG3 . 54 . 37 PHE QB 1 ? HB2 HB3 . 55 . 37 PHE QE 5 ? HE1 HE2 . 56 . 37 PHE QD 5 ? HD1 HD2 . 57 . 37 PHE QR 7 ? QD QE HZ 58 . 38 GLN QB 1 ? HB2 HB3 . 59 . 38 GLN QE 1 ? HE21 HE22 . 60 . 38 GLN QG 1 ? HG2 HG3 . 61 . 39 LEU QB 1 ? HB2 HB3 . 62 . 39 LEU QD 4 ? MD1 MD2 . 63 . 40 LEU QB 1 ? HB2 HB3 . 64 . 40 LEU QD 4 ? MD1 MD2 . 65 . 41 GLN QB 1 ? HB2 HB3 . 66 . 41 GLN QE 1 ? HE21 HE22 . 67 . 41 GLN QG 1 ? HG2 HG3 . 68 . 42 ARG QH2 1 ? HH21 HH22 . 69 . 42 ARG QB 1 ? HB2 HB3 . 70 . 42 ARG QH1 1 ? HH11 HH12 . 71 . 42 ARG QD 1 ? HD2 HD3 . 72 . 42 ARG QG 1 ? HG2 HG3 . 73 . 42 ARG QH 3 ? QH1 QH2 . 74 . 43 ASN QB 1 ? HB2 HB3 . 75 . 43 ASN QD 1 ? HD21 HD22 . 76 . 44 PHE QB 1 ? HB2 HB3 . 77 . 44 PHE QE 5 ? HE1 HE2 . 78 . 44 PHE QD 5 ? HD1 HD2 . 79 . 44 PHE QR 7 ? QD QE HZ 80 . 45 MET QB 1 ? HB2 HB3 . 81 . 45 MET QG 1 ? HG2 HG3 . 82 . 46 ASP QB 1 ? HB2 HB3 . 83 . 47 LYS QB 1 ? HB2 HB3 . 84 . 47 LYS QE 1 ? HE2 HE3 . 85 . 47 LYS QD 1 ? HD2 HD3 . 86 . 47 LYS QG 1 ? HG2 HG3 . 87 . 48 TYR QB 1 ? HB2 HB3 . 88 . 48 TYR QE 5 ? HE1 HE2 . 89 . 48 TYR QD 5 ? HD1 HD2 . 90 . 48 TYR QR 6 ? QD QE . 91 . 49 TYR QB 1 ? HB2 HB3 . 92 . 49 TYR QE 5 ? HE1 HE2 . 93 . 49 TYR QD 5 ? HD1 HD2 . 94 . 49 TYR QR 6 ? QD QE . 95 . 50 LEU QB 1 ? HB2 HB3 . 96 . 50 LEU QD 4 ? MD1 MD2 . 97 . 51 GLU QB 1 ? HB2 HB3 . 98 . 51 GLU QG 1 ? HG2 HG3 . 99 . 52 PHE QB 1 ? HB2 HB3 . 100 . 52 PHE QE 5 ? HE1 HE2 . 101 . 52 PHE QD 5 ? HD1 HD2 . 102 . 52 PHE QR 7 ? QD QE HZ 103 . 53 GLU QB 1 ? HB2 HB3 . 104 . 53 GLU QG 1 ? HG2 HG3 . 105 . 54 ASP QB 1 ? HB2 HB3 . 106 . 56 GLU QB 1 ? HB2 HB3 . 107 . 56 GLU QG 1 ? HG2 HG3 . 108 . 57 GLU QB 1 ? HB2 HB3 . 109 . 57 GLU QG 1 ? HG2 HG3 . 110 . 58 ASN QB 1 ? HB2 HB3 . 111 . 58 ASN QD 1 ? HD21 HD22 . 112 . 59 LYS QB 1 ? HB2 HB3 . 113 . 59 LYS QE 1 ? HE2 HE3 . 114 . 59 LYS QD 1 ? HD2 HD3 . 115 . 59 LYS QG 1 ? HG2 HG3 . 116 . 60 LEU QB 1 ? HB2 HB3 . 117 . 60 LEU QD 4 ? MD1 MD2 . 118 . 61 ILE QG 1 ? HG12 HG13 . 119 . 62 TYR QB 1 ? HB2 HB3 . 120 . 62 TYR QE 5 ? HE1 HE2 . 121 . 62 TYR QD 5 ? HD1 HD2 . 122 . 62 TYR QR 6 ? QD QE . 123 . 64 PRO QB 1 ? HB2 HB3 . 124 . 64 PRO QD 1 ? HD2 HD3 . 125 . 64 PRO QG 1 ? HG2 HG3 . 126 . 65 ILE QG 1 ? HG12 HG13 . 127 . 66 PHE QB 1 ? HB2 HB3 . 128 . 66 PHE QE 5 ? HE1 HE2 . 129 . 66 PHE QD 5 ? HD1 HD2 . 130 . 66 PHE QR 7 ? QD QE HZ 131 . 67 ASN QB 1 ? HB2 HB3 . 132 . 67 ASN QD 1 ? HD21 HD22 . 133 . 68 GLU QB 1 ? HB2 HB3 . 134 . 68 GLU QG 1 ? HG2 HG3 . 135 . 69 TYR QB 1 ? HB2 HB3 . 136 . 69 TYR QE 5 ? HE1 HE2 . 137 . 69 TYR QD 5 ? HD1 HD2 . 138 . 69 TYR QR 6 ? QD QE . 139 . 70 ILE QG 1 ? HG12 HG13 . 140 . 71 SER QB 1 ? HB2 HB3 . 141 . 72 LEU QB 1 ? HB2 HB3 . 142 . 72 LEU QD 4 ? MD1 MD2 . 143 . 73 VAL QG 4 ? MG1 MG2 . 144 . 74 GLU QB 1 ? HB2 HB3 . 145 . 74 GLU QG 1 ? HG2 HG3 . 146 . 75 LYS QB 1 ? HB2 HB3 . 147 . 75 LYS QE 1 ? HE2 HE3 . 148 . 75 LYS QD 1 ? HD2 HD3 . 149 . 75 LYS QG 1 ? HG2 HG3 . 150 . 76 TYR QB 1 ? HB2 HB3 . 151 . 76 TYR QE 5 ? HE1 HE2 . 152 . 76 TYR QD 5 ? HD1 HD2 . 153 . 76 TYR QR 6 ? QD QE . 154 . 77 ILE QG 1 ? HG12 HG13 . 155 . 78 GLU QB 1 ? HB2 HB3 . 156 . 78 GLU QG 1 ? HG2 HG3 . 157 . 79 GLU QB 1 ? HB2 HB3 . 158 . 79 GLU QG 1 ? HG2 HG3 . 159 . 80 GLN QB 1 ? HB2 HB3 . 160 . 80 GLN QE 1 ? HE21 HE22 . 161 . 80 GLN QG 1 ? HG2 HG3 . 162 . 81 LEU QB 1 ? HB2 HB3 . 163 . 81 LEU QD 4 ? MD1 MD2 . 164 . 82 LEU QB 1 ? HB2 HB3 . 165 . 82 LEU QD 4 ? MD1 MD2 . 166 . 83 GLN QB 1 ? HB2 HB3 . 167 . 83 GLN QE 1 ? HE21 HE22 . 168 . 83 GLN QG 1 ? HG2 HG3 . 169 . 84 ARG QH2 1 ? HH21 HH22 . 170 . 84 ARG QB 1 ? HB2 HB3 . 171 . 84 ARG QH1 1 ? HH11 HH12 . 172 . 84 ARG QD 1 ? HD2 HD3 . 173 . 84 ARG QG 1 ? HG2 HG3 . 174 . 84 ARG QH 3 ? QH1 QH2 . 175 . 85 ILE QG 1 ? HG12 HG13 . 176 . 86 PRO QB 1 ? HB2 HB3 . 177 . 86 PRO QD 1 ? HD2 HD3 . 178 . 86 PRO QG 1 ? HG2 HG3 . 179 . 87 GLU QB 1 ? HB2 HB3 . 180 . 87 GLU QG 1 ? HG2 HG3 . 181 . 88 PHE QB 1 ? HB2 HB3 . 182 . 88 PHE QE 5 ? HE1 HE2 . 183 . 88 PHE QD 5 ? HD1 HD2 . 184 . 88 PHE QR 7 ? QD QE HZ 185 . 89 ASN QB 1 ? HB2 HB3 . 186 . 89 ASN QD 1 ? HD21 HD22 . 187 . 90 MET QB 1 ? HB2 HB3 . 188 . 90 MET QG 1 ? HG2 HG3 . 189 . 93 PHE QB 1 ? HB2 HB3 . 190 . 93 PHE QE 5 ? HE1 HE2 . 191 . 93 PHE QD 5 ? HD1 HD2 . 192 . 93 PHE QR 7 ? QD QE HZ 193 . 97 LEU QB 1 ? HB2 HB3 . 194 . 97 LEU QD 4 ? MD1 MD2 . 195 . 98 GLN QB 1 ? HB2 HB3 . 196 . 98 GLN QE 1 ? HE21 HE22 . 197 . 98 GLN QG 1 ? HG2 HG3 . 198 . 99 HIS QB 1 ? HB2 HB3 . 199 . 100 HIS QB 1 ? HB2 HB3 . 200 . 101 LYS QB 1 ? HB2 HB3 . 201 . 101 LYS QE 1 ? HE2 HE3 . 202 . 101 LYS QD 1 ? HD2 HD3 . 203 . 101 LYS QG 1 ? HG2 HG3 . 204 . 102 ASP QB 1 ? HB2 HB3 . 205 . 103 GLU QB 1 ? HB2 HB3 . 206 . 103 GLU QG 1 ? HG2 HG3 . 207 . 104 VAL QG 4 ? MG1 MG2 . 208 . 106 GLY QA 1 ? HA2 HA3 . 209 . 107 ASP QB 1 ? HB2 HB3 . 210 . 108 ILE QG 1 ? HG12 HG13 . 211 . 109 PHE QB 1 ? HB2 HB3 . 212 . 109 PHE QE 5 ? HE1 HE2 . 213 . 109 PHE QD 5 ? HD1 HD2 . 214 . 109 PHE QR 7 ? QD QE HZ 215 . 110 ASP QB 1 ? HB2 HB3 . 216 . 111 MET QB 1 ? HB2 HB3 . 217 . 111 MET QG 1 ? HG2 HG3 . 218 . 112 LEU QB 1 ? HB2 HB3 . 219 . 112 LEU QD 4 ? MD1 MD2 . 220 . 113 LEU QB 1 ? HB2 HB3 . 221 . 113 LEU QD 4 ? MD1 MD2 . 222 . 115 PHE QB 1 ? HB2 HB3 . 223 . 115 PHE QE 5 ? HE1 HE2 . 224 . 115 PHE QD 5 ? HD1 HD2 . 225 . 115 PHE QR 7 ? QD QE HZ 226 . 117 ASP QB 1 ? HB2 HB3 . 227 . 118 PHE QB 1 ? HB2 HB3 . 228 . 118 PHE QE 5 ? HE1 HE2 . 229 . 118 PHE QD 5 ? HD1 HD2 . 230 . 118 PHE QR 7 ? QD QE HZ 231 . 119 LEU QB 1 ? HB2 HB3 . 232 . 119 LEU QD 4 ? MD1 MD2 . 233 . 121 PHE QB 1 ? HB2 HB3 . 234 . 121 PHE QE 5 ? HE1 HE2 . 235 . 121 PHE QD 5 ? HD1 HD2 . 236 . 121 PHE QR 7 ? QD QE HZ 237 . 122 LYS QB 1 ? HB2 HB3 . 238 . 122 LYS QE 1 ? HE2 HE3 . 239 . 122 LYS QD 1 ? HD2 HD3 . 240 . 122 LYS QG 1 ? HG2 HG3 . 241 . 123 GLU QB 1 ? HB2 HB3 . 242 . 123 GLU QG 1 ? HG2 HG3 . 243 . 124 MET QB 1 ? HB2 HB3 . 244 . 124 MET QG 1 ? HG2 HG3 . 245 . 125 PHE QB 1 ? HB2 HB3 . 246 . 125 PHE QE 5 ? HE1 HE2 . 247 . 125 PHE QD 5 ? HD1 HD2 . 248 . 125 PHE QR 7 ? QD QE HZ 249 . 126 LEU QB 1 ? HB2 HB3 . 250 . 126 LEU QD 4 ? MD1 MD2 . 251 . 127 ASP QB 1 ? HB2 HB3 . 252 . 128 TYR QB 1 ? HB2 HB3 . 253 . 128 TYR QE 5 ? HE1 HE2 . 254 . 128 TYR QD 5 ? HD1 HD2 . 255 . 128 TYR QR 6 ? QD QE . 256 . 129 ARG QH2 1 ? HH21 HH22 . 257 . 129 ARG QB 1 ? HB2 HB3 . 258 . 129 ARG QH1 1 ? HH11 HH12 . 259 . 129 ARG QD 1 ? HD2 HD3 . 260 . 129 ARG QG 1 ? HG2 HG3 . 261 . 129 ARG QH 3 ? QH1 QH2 . 262 . 131 GLU QB 1 ? HB2 HB3 . 263 . 131 GLU QG 1 ? HG2 HG3 . 264 . 132 LYS QB 1 ? HB2 HB3 . 265 . 132 LYS QE 1 ? HE2 HE3 . 266 . 132 LYS QD 1 ? HD2 HD3 . 267 . 132 LYS QG 1 ? HG2 HG3 . 268 . 133 GLU QB 1 ? HB2 HB3 . 269 . 133 GLU QG 1 ? HG2 HG3 . 270 . 134 GLY QA 1 ? HA2 HA3 . 271 . 135 ARG QH2 1 ? HH21 HH22 . 272 . 135 ARG QB 1 ? HB2 HB3 . 273 . 135 ARG QH1 1 ? HH11 HH12 . 274 . 135 ARG QD 1 ? HD2 HD3 . 275 . 135 ARG QG 1 ? HG2 HG3 . 276 . 135 ARG QH 3 ? QH1 QH2 . 277 . 136 GLY QA 1 ? HA2 HA3 . stop_ save_ ####################################### # Cited references within the entry # ####################################### save_reference_1 _Saveframe_category citation _Citation_class citation _Citation_full ; M. Nilges and S.I. O'Donoghue. Ambiguous NOEs and automated NOE assignment. Prog.NMR spectr. 32:107-139, 1998. ; save_ save_reference_2 _Saveframe_category citation _Citation_class citation _Citation_full ; Linge,J.P., O'Donoghue,S.I. and Nilges,M. in Methods Enzymol., Nuclear Magnetic Resonance of Biological Macromolecules Part B.:71-90, Academic Press, 2001. ; save_ data_distance_constraints ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _NMR_STAR_version "Aria 1.1 development" save_ ############################ # Computer software used # ############################ save_Aria _Saveframe_category software _Name Aria _Version 1.1 _Details "ARIA 1.1 is using CNS 1.1" loop_ _Vendor _Address _Electronic_address "Dr. Michael Nilges, Institut Pasteur" ; Unite de Bioinformatique Structurale, Institut Pasteur, 25-28 rue du Dr Roux, 75015 Paris, France ; nilges@pasteur.fr stop_ loop_ _Task "Automated NOE assignment" "NMR structure calculation" stop_ loop_ _Citation_label $reference_1 $reference_2 stop_ save_
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