NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
11873 | 1s6w | 6085 | cing | 1-original | 2 | STAR | chemical shift |
################################################################### # Chemical Shift Ambiguity Code Definitions # # # # Codes Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### # INSTRUCTIONS # 1) Replace the @-signs with appropriate values. # 2) Text comments concerning the assignments can be # supplied in the full deposition. # 3) Feel free to add or delete rows to the table as needed. # The row numbers (_Atom_shift_assign_ID values) will be # re-assigned to sequential values by BMRB # The atom table chosen for this sequence is: loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code # #Atom Residue #shift Seq Residue Atom Atom Shift Ambiguity #assign code Label Name Type ppm Code #--------------------------------------------------------------- # 2 1 GLY HA2 H 3.91 2 3 1 GLY HA3 H 3.85 2 5 1 GLY CA C 43.1 1 7 2 CYS H H 8.91 1 8 2 CYS HA H 5.58 1 9 2 CYS HB2 H 3.04 2 10 2 CYS HB3 H 2.69 2 13 2 CYS CA C 56.0 1 14 2 CYS CB C 47.0 1 16 3 ARG H H 8.65 1 17 3 ARG HA H 4.68 1 18 3 ARG HB2 H 1.79 2 19 3 ARG HB3 H 1.75 2 20 3 ARG HG2 H 1.61 2 21 3 ARG HG3 H 1.29 2 22 3 ARG HD2 H 2.91 2 23 3 ARG HD3 H 2.99 2 24 3 ARG HE H 6.93 1 30 3 ARG CA C 54.7 1 31 3 ARG CB C 33.3 1 32 3 ARG CG C 26.3 1 33 3 ARG CD C 43.4 1 35 3 ARG N N 120.7 1 39 4 PHE H H 8.83 1 40 4 PHE HA H 4.94 1 41 4 PHE HB2 H 3.04 2 42 4 PHE HB3 H 2.93 2 43 4 PHE HD1 H 7.08 3 44 4 PHE HD2 H 7.08 3 45 4 PHE HE1 H 7.28 3 46 4 PHE HE2 H 7.28 3 47 4 PHE HZ H 7.21 1 49 4 PHE CA C 57.3 1 50 4 PHE CB C 39.6 1 52 4 PHE CD1 C 131.8 3 53 4 PHE CD2 C 131.8 3 54 4 PHE CE1 C 131.0 3 55 4 PHE CE2 C 131.0 3 56 4 PHE CZ C 130.0 1 58 5 CYS H H 8.81 1 59 5 CYS HA H 4.79 1 60 5 CYS HB2 H 3.53 2 61 5 CYS HB3 H 3.16 2 64 5 CYS CA C 53.9 1 65 5 CYS CB C 41.5 1 67 6 CYS H H 8.80 1 68 6 CYS HA H 5.10 1 69 6 CYS HB2 H 2.77 2 70 6 CYS HB3 H 3.03 2 73 6 CYS CA C 55.2 1 74 6 CYS CB C 46.5 1 76 7 ASN H H 8.79 1 77 7 ASN HA H 4.51 1 78 7 ASN HB2 H 2.78 2 79 7 ASN HB3 H 3.01 2 83 7 ASN CA C 54.8 1 84 7 ASN CB C 37.2 1 88 8 CYS H H 8.00 1 89 8 CYS HA H 5.10 1 90 8 CYS HB2 H 3.29 2 91 8 CYS HB3 H 3.29 2 94 8 CYS CA C 56.8 1 95 8 CYS CB C 42.6 1 97 9 CYS H H 8.82 1 98 9 CYS HA H 5.04 1 99 9 CYS HB2 H 3.25 2 100 9 CYS HB3 H 3.04 2 103 9 CYS CA C 55.1 1 104 9 CYS CB C 41.3 1 106 10 PRO HA H 4.23 1 107 10 PRO HB2 H 2.25 2 108 10 PRO HB3 H 1.80 2 109 10 PRO HG2 H 1.92 2 110 10 PRO HG3 H 1.96 2 111 10 PRO HD2 H 3.73 2 112 10 PRO HD3 H 3.73 2 114 10 PRO CA C 63.6 1 115 10 PRO CB C 31.7 1 116 10 PRO CG C 27.4 1 117 10 PRO CD C 50.9 1 119 11 ASN H H 8.83 1 120 11 ASN HA H 4.32 1 121 11 ASN HB2 H 2.92 2 122 11 ASN HB3 H 3.02 2 126 11 ASN CA C 54.5 1 127 11 ASN CB C 39.5 1 131 12 MET H H 7.59 1 132 12 MET HA H 4.50 1 133 12 MET HB2 H 2.02 2 134 12 MET HB3 H 1.79 2 135 12 MET HG2 H 2.37 2 136 12 MET HG3 H 2.43 2 137 12 MET HE H 2.00 1 139 12 MET CA C 55.6 1 140 12 MET CB C 34.8 1 141 12 MET CG C 32.0 1 142 12 MET CE C 17.4 1 143 12 MET N N 119.0 1 144 13 SER H H 8.70 1 145 13 SER HA H 4.65 1 146 13 SER HB2 H 3.86 2 147 13 SER HB3 H 3.81 2 150 13 SER CA C 57.7 1 151 13 SER CB C 63.2 1 152 13 SER N N 121.2 1 153 14 GLY H H 8.29 1 154 14 GLY HA2 H 4.16 2 155 14 GLY HA3 H 4.02 2 157 14 GLY CA C 44.3 1 158 14 GLY N N 111.4 1 159 15 CYS H H 8.66 1 160 15 CYS HA H 5.37 1 161 15 CYS HB2 H 2.72 2 162 15 CYS HB3 H 3.13 2 165 15 CYS CA C 55.3 1 166 15 CYS CB C 46.8 1 167 15 CYS N N 120.1 1 168 16 GLY H H 8.32 1 169 16 GLY HA2 H 2.72 2 170 16 GLY HA3 H 3.13 2 172 16 GLY CA C 45.3 1 173 16 GLY N N 111.9 1 174 17 VAL H H 8.52 1 175 17 VAL HA H 4.35 1 176 17 VAL HB H 1.94 1 177 17 VAL HG1 H 1.05 2 178 17 VAL HG2 H 0.90 2 180 17 VAL CA C 63.0 1 181 17 VAL CB C 32.3 1 182 17 VAL CG1 C 22.4 2 183 17 VAL CG2 C 22.6 2 184 17 VAL N N 120.7 1 185 18 CYS H H 9.25 1 186 18 CYS HA H 5.11 1 187 18 CYS HB2 H 3.11 2 188 18 CYS HB3 H 2.85 2 191 18 CYS CA C 53.7 1 192 18 CYS CB C 40.4 1 193 18 CYS N N 127.2 1 194 19 CYS H H 9.30 1 195 19 CYS HA H 5.42 1 196 19 CYS HB2 H 3.08 2 197 19 CYS HB3 H 2.99 2 200 19 CYS CA C 55.5 1 201 19 CYS CB C 39.5 1 202 19 CYS N N 128.3 1 203 20 ARG H H 7.56 1 204 20 ARG HA H 4.56 1 205 20 ARG HB2 H 1.59 2 206 20 ARG HB3 H 1.77 2 207 20 ARG HG2 H 1.44 2 208 20 ARG HG3 H 1.44 2 209 20 ARG HD2 H 3.11 2 210 20 ARG HD3 H 3.11 2 211 20 ARG HE H 7.19 1 217 20 ARG CA C 55.1 1 218 20 ARG CB C 31.5 1 219 20 ARG CG C 26.7 1 220 20 ARG CD C 46.7 1 226 21 PHE H H 8.06 1 227 21 PHE HA H 4.43 1 228 21 PHE HB2 H 2.75 2 229 21 PHE HB3 H 3.26 2 230 21 PHE HD1 H 7.27 3 231 21 PHE HD2 H 7.27 3 232 21 PHE HE1 H 7.31 3 233 21 PHE HE2 H 7.31 3 234 21 PHE HZ H 7.27 1 236 21 PHE CA C 59.5 1 237 21 PHE CB C 41.0 1 239 21 PHE CD1 C 129.4 4 240 21 PHE CD2 C 129.4 4 241 21 PHE CE1 C 131.3 3 242 21 PHE CE2 C 131.3 3 243 21 PHE CZ C 132.0 4 stop_ # The following loop is used to define sets of Atom-shift assignment IDs that # represent related ambiguous assignments taken from the above list of # assigned chemical shifts. Each element in the set should be separated by a # comma, as shown in the example below, and is the assignment ID for a chemical # shift assignment that has been given as ambiguity code of 4 or 5. Each set # indicates that the observed chemical shifts are related to the defined # atoms, but have not been assigned uniquely to a specific atom in the set. loop_ _Atom_shift_assign_ID_ambiguity # # Sets of Atom-shift Assignment Ambiguities # # ------------------------------------------ # Example: 5,4,7 # @ stop_
Contact the webmaster for help, if required. Thursday, May 30, 2024 12:26:10 PM GMT (wattos1)