NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
22399 | 2job | 15622 | cing | 1-original | 3 | STAR | chemical shift |
# # 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 ( *.ID values ) # will be re-assigned to sequential values by BMRB. # # # author residue sequence: EAYVQGWEAVAAAVASKIVGLWRNEKTELLGHECKFTVKPYLKRFQVYYKGRMWCPGWTAIRGEASTRSQSGVAGKTAKDFVRKAFQKGLISQQEANQWLSS # residue sequence for the table: EAYVQGWEAVAAAVASKIVGLWRNEKTELLGHECKFTVKPYLKRFQVYYKGRMWCPGWTAIRGEASTRSQSGVAGKTAKDFVRKAFQKGLISQQEANQWLSS # ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. Asp HB2 and HB3 # # protons, Leu CD1 and CD2 carbons, or # # Leu HD1 and HD2 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. Tyr HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons or Trp HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 6 Intermolecular ambiguities (e.g. Asp 31 CA # # in monomer 1 and Asp 31 CA in monomer 2 # # of a asymmetrical homodimer, duplex DNA # # assignments, or other assignments that # # may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Details # # Entity Comp Atom Assign. Atom # Assembly index Comp Atom Atom isot. Val fig. of Ambig. #ID ID ID ID ID type num Val err merit code Occup. Details #------------------------------------------------------------------------------ # 1 . 1 GLU H H 1 @ @ . 1 . . 2 . 1 GLU HA H 1 @ @ . 1 . . 3 . 1 GLU HB2 H 1 @ @ . 2 . . 4 . 1 GLU HB3 H 1 @ @ . 2 . . 5 . 1 GLU HG2 H 1 @ @ . 2 . . 6 . 1 GLU HG3 H 1 @ @ . 2 . . 7 . 1 GLU HE2 H 1 @ @ . 1 . . 8 . 1 GLU N N 15 @ @ . 1 . . 9 . 2 ALA H H 1 7.643 0.001 . 1 . . 10 . 2 ALA HA H 1 4.231 0.001 . 1 . . 11 . 2 ALA MB H 1 1.180 0.001 . 1 . . 12 . 2 ALA N N 15 @ @ . 1 . . 13 . 3 TYR H H 1 7.888 0.001 . 1 . . 14 . 3 TYR HA H 1 @ @ . 1 . . 15 . 3 TYR HB2 H 1 3.185 0.001 . 2 . . 16 . 3 TYR HB3 H 1 @ @ . 2 . . 17 . 3 TYR HD1 H 1 7.088 0.001 . 3 . . 18 . 3 TYR HD2 H 1 @ @ . 3 . . 19 . 3 TYR HE1 H 1 6.865 0.001 . 3 . . 20 . 3 TYR HE2 H 1 @ @ . 3 . . 21 . 3 TYR HH H 1 @ @ . 1 . . 22 . 3 TYR N N 15 @ @ . 1 . . 23 . 4 VAL H H 1 @ @ . 1 . . 24 . 4 VAL HA H 1 @ @ . 1 . . 25 . 4 VAL HB H 1 @ @ . 1 . . 26 . 4 VAL MG1 H 1 @ @ . 2 . . 27 . 4 VAL MG2 H 1 @ @ . 2 . . 28 . 4 VAL N N 15 @ @ . 1 . . 29 . 5 GLN H H 1 @ @ . 1 . . 30 . 5 GLN HA H 1 @ @ . 1 . . 31 . 5 GLN HB2 H 1 @ @ . 2 . . 32 . 5 GLN HB3 H 1 @ @ . 2 . . 33 . 5 GLN HG2 H 1 @ @ . 2 . . 34 . 5 GLN HG3 H 1 @ @ . 2 . . 35 . 5 GLN HE21 H 1 @ @ . 2 . . 36 . 5 GLN HE22 H 1 @ @ . 2 . . 37 . 5 GLN N N 15 @ @ . 1 . . 38 . 5 GLN NE2 N 15 @ @ . 1 . . 39 . 6 GLY H H 1 8.608 0.001 . 1 . . 40 . 6 GLY HA2 H 1 4.132 0.001 . 2 . . 41 . 6 GLY HA3 H 1 3.962 0.001 . 2 . . 42 . 6 GLY N N 15 @ . 1 . . 43 . 7 TRP H H 1 7.780 0.001 . 1 . . 44 . 7 TRP HA H 1 4.348 0.001 . 1 . . 45 . 7 TRP HB2 H 1 2.997 0.001 . 2 . . 46 . 7 TRP HB3 H 1 @ . 2 . . 47 . 7 TRP HD1 H 1 7.226 0.001 . 1 . . 48 . 7 TRP HE1 H 1 10.058 0.001 . 1 . . 49 . 7 TRP HE3 H 1 7.037 0.001 . 1 . . 50 . 7 TRP HZ2 H 1 7.427 0.001 . 1 . . 51 . 7 TRP HZ3 H 1 6.845 0.001 . 1 . . 52 . 7 TRP HH2 H 1 7.130 0.001 . 1 . . 53 . 7 TRP N N 15 118.57 0.01 . 1 . . 54 . 7 TRP NE1 N 15 129.67 0.01 . 1 . . 55 . 8 GLU H H 1 8.097 0.001 . 1 . . 56 . 8 GLU HA H 1 3.651 0.001 . 1 . . 57 . 8 GLU HB2 H 1 1.816 0.001 . 2 . . 58 . 8 GLU HB3 H 1 1.789 0.001 . 2 . . 59 . 8 GLU HG2 H 1 @ @ . 2 . . 60 . 8 GLU HG3 H 1 @ @ . 2 . . 61 . 8 GLU HE2 H 1 @ @ . 1 . . 62 . 8 GLU N N 15 121.23 0.01 . 1 . . 63 . 9 ALA H H 1 7.952 0.001 . 1 . . 64 . 9 ALA HA H 1 4.194 0.001 . 1 . . 65 . 9 ALA MB H 1 1.490 0.001 . 1 . . 66 . 9 ALA N N 15 121.97 0.01 . 1 . . 67 . 10 VAL H H 1 7.768 0.001 . 1 . . 68 . 10 VAL HA H 1 3.993 0.001 . 1 . . 69 . 10 VAL HB H 1 2.240 0.001 . 1 . . 70 . 10 VAL MG1 H 1 1.150 0.001 . 2 . . 71 . 10 VAL MG2 H 1 1.125 0.001 . 2 . . 72 . 10 VAL N N 15 119.65 0.01 . 1 . . 73 . 11 ALA H H 1 8.575 0.001 . 1 . . 74 . 11 ALA HA H 1 4.002 0.001 . 1 . . 75 . 11 ALA MB H 1 1.447 0.001 . 1 . . 76 . 11 ALA N N 15 122.60 0.001 . 1 . . 77 . 12 ALA H H 1 8.023 0.001 . 1 . . 78 . 12 ALA HA H 1 4.102 0.001 . 1 . . 79 . 12 ALA MB H 1 1.593 0.001 . 1 . . 80 . 12 ALA N N 15 119.30 0.01 . 1 . . 81 . 13 ALA H H 1 7.770 0.001 . 1 . . 82 . 13 ALA HA H 1 4.345 0.001 . 1 . . 83 . 13 ALA MB H 1 1.713 0.001 . 1 . . 84 . 13 ALA N N 15 123.09 0.001 . 1 . . 85 . 14 VAL H H 1 9.003 0.01 . 1 . . 86 . 14 VAL HA H 1 4.047 0.001 . 1 . . 87 . 14 VAL HB H 1 2.548 0.001 . 1 . . 88 . 14 VAL MG1 H 1 1.194 0.001 . 2 . . 89 . 14 VAL MG2 H 1 1.464 0.001 . 2 . . 90 . 14 VAL N N 15 121.16 0.01 . 1 . . 91 . 15 ALA H H 1 8.634 0.001 . 1 . . 92 . 15 ALA HA H 1 4.088 0.001 . 1 . . 93 . 15 ALA MB H 1 1.574 0.001 . 1 . . 94 . 15 ALA N N 15 120.97 0.01 . 1 . . 95 . 16 SER H H 1 8.050 0.001 . 1 . . 96 . 16 SER HA H 1 4.262 0.001 . 1 . . 97 . 16 SER HB2 H 1 4.094 0.001 . 2 . . 98 . 16 SER HB3 H 1 4.063 0.001 . 2 . . 99 . 16 SER HG H 1 @ @ . 1 . . 100 . 16 SER N N 15 112.07 0.01 . 1 . . 101 . 17 LYS H H 1 7.824 0.001 . 1 . . 102 . 17 LYS HA H 1 4.222 0.001 . 1 . . 103 . 17 LYS HB2 H 1 2.179 0.001 . 2 . . 104 . 17 LYS HB3 H 1 1.698 0.001 . 2 . . 105 . 17 LYS HG2 H 1 0.026 0.001 . 2 . . 106 . 17 LYS HG3 H 1 1.200 0.001 . 2 . . 107 . 17 LYS HD2 H 1 1.346 0.001 . 2 . . 108 . 17 LYS HD3 H 1 2.318 0.001 . 2 . . 109 . 17 LYS HE2 H 1 1.900 0.001 . 2 . . 110 . 17 LYS HE3 H 1 0.978 0.001 . 2 . . 111 . 17 LYS QZ H 1 @ @ . 1 . . 112 . 17 LYS N N 15 124.51 0.01 . 1 . . 113 . 17 LYS NZ N 15 @ @ . 1 . . 114 . 18 ILE H H 1 8.439 0.001 . 1 . . 115 . 18 ILE HA H 1 3.880 0.001 . 1 . . 116 . 18 ILE HB H 1 @ @ . 1 . . 117 . 18 ILE HG12 H 1 @ @ . 2 . . 118 . 18 ILE HG13 H 1 @ @ . 2 . . 119 . 18 ILE MG H 1 0.850 0.001 . 1 . . 120 . 18 ILE MD H 1 1.195 0.001 . 1 . . 121 . 18 ILE N N 15 119.08 0.01 . 1 . . 122 . 19 VAL H H 1 7.902 0.001 . 1 . . 123 . 19 VAL HA H 1 3.517 0.001 . 1 . . 124 . 19 VAL HB H 1 2.192 0.001 . 1 . . 125 . 19 VAL MG1 H 1 1.087 0.001 . 2 . . 126 . 19 VAL MG2 H 1 0.942 0.001 . 2 . . 127 . 19 VAL N N 15 119.15 0.01 . 1 . . 128 . 20 GLY H H 1 8.171 0.001 . 1 . . 129 . 20 GLY HA2 H 1 4.064 0.001 . 2 . . 130 . 20 GLY HA3 H 1 4.177 0.001 . 2 . . 131 . 20 GLY N N 15 109.01 0.01 . 1 . . 132 . 21 LEU H H 1 7.563 0.001 . 1 . . 133 . 21 LEU HA H 1 4.428 0.001 . 1 . . 134 . 21 LEU HB2 H 1 2.064 0.001 . 2 . . 135 . 21 LEU HB3 H 1 1.813 0.001 . 2 . . 136 . 21 LEU HG H 1 1.921 0.001 . 1 . . 137 . 21 LEU MD1 H 1 1.109 0.001 . 2 . . 138 . 21 LEU MD2 H 1 0.927 0.001 . 2 . . 139 . 21 LEU N N 15 120.46 0.01 . 1 . . 140 . 22 TRP H H 1 7.351 0.001 . 1 . . 141 . 22 TRP HA H 1 5.398 0.001 . 1 . . 142 . 22 TRP HB2 H 1 3.730 0.001 . 2 . . 143 . 22 TRP HB3 H 1 2.688 0.001 . 2 . . 144 . 22 TRP HD1 H 1 7.051 0.001 . 1 . . 145 . 22 TRP HE1 H 1 9.672 0.001 . 1 . . 146 . 22 TRP HE3 H 1 7.490 0.001 . 1 . . 147 . 22 TRP HZ2 H 1 7.440 0.001 . 1 . . 148 . 22 TRP HZ3 H 1 7.072 0.001 . 1 . . 149 . 22 TRP HH2 H 1 7.175 0.001 . 1 . . 150 . 22 TRP N N 15 122.25 0.01 . 1 . . 151 . 22 TRP NE1 N 15 127.52 0.01 . 1 . . 152 . 23 ARG H H 1 9.002 0.001 . 1 . . 153 . 23 ARG HA H 1 4.171 0.001 . 1 . . 154 . 23 ARG HB2 H 1 1.790 0.001 . 2 . . 155 . 23 ARG HB3 H 1 @ @ . 2 . . 156 . 23 ARG HG2 H 1 1.593 0.001 . 2 . . 157 . 23 ARG HG3 H 1 @ @ . 2 . . 158 . 23 ARG HD2 H 1 3.256 0.001 . 2 . . 159 . 23 ARG HD3 H 1 3.171 0.001 . 2 . . 160 . 23 ARG HE H 1 @ @ . 1 . . 161 . 23 ARG HH11 H 1 @ @ . 2 . . 162 . 23 ARG HH12 H 1 @ @ . 2 . . 163 . 23 ARG HH21 H 1 @ @ . 2 . . 164 . 23 ARG HH22 H 1 @ @ . 2 . . 165 . 23 ARG N N 15 129.78 0.01 . 1 . . 166 . 23 ARG NE N 15 @ @ . 1 . . 167 . 23 ARG NH1 N 15 @ @ . 2 . . 168 . 23 ARG NH2 N 15 @ @ . 2 . . 169 . 24 ASN H H 1 9.116 0.001 . 1 . . 170 . 24 ASN HA H 1 4.362 0.001 . 1 . . 171 . 24 ASN HB2 H 1 2.841 0.001 . 2 . . 172 . 24 ASN HB3 H 1 3.038 0.001 . 2 . . 173 . 24 ASN HD21 H 1 7.671 0.001 . 2 . . 174 . 24 ASN HD22 H 1 6.911 0.001 . 2 . . 175 . 24 ASN N N 15 @ @ . 1 . . 176 . 24 ASN ND2 N 15 113.32 0.01 . 1 . . 177 . 25 GLU H H 1 8.673 0.001 . 1 . . 178 . 25 GLU HA H 1 4.760 0.001 . 1 . . 179 . 25 GLU HB2 H 1 2.461 0.001 . 2 . . 180 . 25 GLU HB3 H 1 2.337 0.001 . 2 . . 181 . 25 GLU HG2 H 1 2.339 0.001 . 2 . . 182 . 25 GLU HG3 H 1 @ @ . 2 . . 183 . 25 GLU HE2 H 1 @ @ . 1 . . 184 . 25 GLU N N 15 109.99 0.01 . 1 . . 185 . 26 LYS H H 1 8.257 0.001 . 1 . . 186 . 26 LYS HA H 1 5.485 0.001 . 1 . . 187 . 26 LYS HB2 H 1 1.963 0.001 . 2 . . 188 . 26 LYS HB3 H 1 2.014 0.001 . 2 . . 189 . 26 LYS HG2 H 1 1.560 0.001 . 2 . . 190 . 26 LYS HG3 H 1 1.624 0.001 . 2 . . 191 . 26 LYS HD2 H 1 1.691 0.001 . 2 . . 192 . 26 LYS HD3 H 1 @ @ . 2 . . 193 . 26 LYS HE2 H 1 @ @ . 2 . . 194 . 26 LYS HE3 H 1 @ @ . 2 . . 195 . 26 LYS QZ H 1 @ @ . 1 . . 196 . 26 LYS N N 15 119.09 0.01 . 1 . . 197 . 26 LYS NZ N 15 @ @ . 1 . . 198 . 27 THR H H 1 8.791 0.001 . 1 . . 199 . 27 THR HA H 1 4.835 0.001 . 1 . . 200 . 27 THR HB H 1 4.081 0.001 . 1 . . 201 . 27 THR HG1 H 1 @ @ . 1 . . 202 . 27 THR MG H 1 0.898 0.001 . 1 . . 203 . 27 THR N N 15 115.27 0.01 . 1 . . 204 . 28 GLU H H 1 8.430 0.001 . 1 . . 205 . 28 GLU HA H 1 5.271 0.001 . 1 . . 206 . 28 GLU HB2 H 1 1.955 0.001 . 2 . . 207 . 28 GLU HB3 H 1 2.090 0.001 . 2 . . 208 . 28 GLU HG2 H 1 2.248 0.001 . 2 . . 209 . 28 GLU HG3 H 1 2.248 0.001 . 2 . . 210 . 28 GLU HE2 H 1 @ @ . 1 . . 211 . 28 GLU N N 15 125.52 0.01 . 1 . . 212 . 29 LEU H H 1 7.785 0.001 . 1 . . 213 . 29 LEU HA H 1 3.984 0.001 . 1 . . 214 . 29 LEU HB2 H 1 1.600 0.001 . 2 . . 215 . 29 LEU HB3 H 1 1.600 0.001 . 2 . . 216 . 29 LEU HG H 1 1.150 0.001 . 1 . . 217 . 29 LEU MD1 H 1 0.973 0.001 . 2 . . 218 . 29 LEU MD2 H 1 0.856 0.001 . 2 . . 219 . 29 LEU N N 15 118.35 0.01 . 1 . . 220 . 30 LEU H H 1 5.227 0.001 . 1 . . 221 . 30 LEU HA H 1 3.173 0.001 . 1 . . 222 . 30 LEU HB2 H 1 1.830 0.001 . 2 . . 223 . 30 LEU HB3 H 1 @ @ . 2 . . 224 . 30 LEU HG H 1 1.210 0.001 . 1 . . 225 . 30 LEU MD1 H 1 0.763 0.001 . 2 . . 226 . 30 LEU MD2 H 1 0.987 0.001 . 2 . . 227 . 30 LEU N N 15 @ @ . 1 . . 228 . 31 GLY H H 1 8.762 0.001 . 1 . . 229 . 31 GLY HA2 H 1 3.484 0.001 . 2 . . 230 . 31 GLY HA3 H 1 3.799 0.001 . 2 . . 231 . 31 GLY N N 15 104.31 0.01 . 1 . . 232 . 32 HIS H H 1 7.500 0.001 . 1 . . 233 . 32 HIS HA H 1 4.340 0.001 . 1 . . 234 . 32 HIS HB2 H 1 2.794 0.001 . 2 . . 235 . 32 HIS HB3 H 1 2.697 0.001 . 2 . . 236 . 32 HIS HD1 H 1 @ @ . 1 . . 237 . 32 HIS HD2 H 1 5.770 0.001 . 1 . . 238 . 32 HIS HE1 H 1 7.910 0.001 . 1 . . 239 . 32 HIS HE2 H 1 @ @ . 1 . . 240 . 32 HIS N N 15 119.19 0.01 . 1 . . 241 . 32 HIS ND1 N 15 @ @ . 1 . . 242 . 32 HIS NE2 N 15 @ @ . 1 . . 243 . 33 GLU H H 1 8.750 0.001 . 1 . . 244 . 33 GLU HA H 1 4.479 0.001 . 1 . . 245 . 33 GLU HB2 H 1 2.078 0.001 . 2 . . 246 . 33 GLU HB3 H 1 @ @ . 2 . . 247 . 33 GLU HG2 H 1 2.356 0.001 . 2 . . 248 . 33 GLU HG3 H 1 @ @ . 2 . . 249 . 33 GLU HE2 H 1 @ @ . 1 . . 250 . 33 GLU N N 15 123.03 0.01 . 1 . . 251 . 34 CYS H H 1 8.530 0.001 . 1 . . 252 . 34 CYS HA H 1 5.144 0.001 . 1 . . 253 . 34 CYS HB2 H 1 2.630 0.001 . 2 . . 254 . 34 CYS HB3 H 1 @ @ . 2 . . 255 . 34 CYS HG H 1 @ @ . 1 . . 256 . 34 CYS N N 15 126.34 0.01 . 1 . . 257 . 35 LYS H H 1 8.804 0.001 . 1 . . 258 . 35 LYS HA H 1 4.540 0.001 . 1 . . 259 . 35 LYS HB2 H 1 -0.379 0.001 . 2 . . 260 . 35 LYS HB3 H 1 0.643 0.001 . 2 . . 261 . 35 LYS HG2 H 1 1.056 0.001 . 2 . . 262 . 35 LYS HG3 H 1 @ @ . 2 . . 263 . 35 LYS HD2 H 1 1.577 0.001 . 2 . . 264 . 35 LYS HD3 H 1 @ @ . 2 . . 265 . 35 LYS HE2 H 1 @ @ . 2 . . 266 . 35 LYS HE3 H 1 @ @ . 2 . . 267 . 35 LYS QZ H 1 @ @ . 1 . . 268 . 35 LYS N N 15 123.36 0.01 . 1 . . 269 . 35 LYS NZ N 15 @ @ . 1 . . 270 . 36 PHE H H 1 7.735 0.001 . 1 . . 271 . 36 PHE HA H 1 5.535 0.001 . 1 . . 272 . 36 PHE HB2 H 1 2.802 0.001 . 2 . . 273 . 36 PHE HB3 H 1 2.243 0.001 . 2 . . 274 . 36 PHE HD1 H 1 6.285 0.001 . 3 . . 275 . 36 PHE HD2 H 1 6.285 0.001 . 3 . . 276 . 36 PHE HE1 H 1 7.257 0.001 . 3 . . 277 . 36 PHE HE2 H 1 7.257 0.001 . 3 . . 278 . 36 PHE HZ H 1 7.389 0.001 . 1 . . 279 . 36 PHE N N 15 124.21 0.01 . 1 . . 280 . 37 THR H H 1 9.268 0.001 . 1 . . 281 . 37 THR HA H 1 5.358 0.001 . 1 . . 282 . 37 THR HB H 1 4.438 0.001 . 1 . . 283 . 37 THR HG1 H 1 @ @ . 1 . . 284 . 37 THR MG H 1 1.465 0.001 . 1 . . 285 . 37 THR N N 15 117.57 0.01 . 1 . . 286 . 38 VAL H H 1 8.880 0.001 . 1 . . 287 . 38 VAL HA H 1 5.137 0.001 . 1 . . 288 . 38 VAL HB H 1 2.314 0.001 . 1 . . 289 . 38 VAL MG1 H 1 0.957 0.001 . 2 . . 290 . 38 VAL MG2 H 1 1.087 0.001 . 2 . . 291 . 38 VAL N N 15 121.60 0.01 . 1 . . 292 . 39 LYS H H 1 8.916 0.001 . 1 . . 293 . 39 LYS HA H 1 5.372 0.001 . 1 . . 294 . 39 LYS HB2 H 1 2.050 0.001 . 2 . . 295 . 39 LYS HB3 H 1 1.879 0.001 . 2 . . 296 . 39 LYS HG2 H 1 1.660 0.001 . 2 . . 297 . 39 LYS HG3 H 1 1.660 0.001 . 2 . . 298 . 39 LYS HD2 H 1 @ @ . 2 . . 299 . 39 LYS HD3 H 1 @ @ . 2 . . 300 . 39 LYS HE2 H 1 @ @ . 2 . . 301 . 39 LYS HE3 H 1 @ @ . 2 . . 302 . 39 LYS QZ H 1 @ @ . 1 . . 303 . 39 LYS N N 15 126.84 0.01 . 1 . . 304 . 39 LYS NZ N 15 @ @ . 1 . . 307 . 40 PRO HA H 1 5.196 0.001 . 1 . . 308 . 40 PRO HB2 H 1 1.940 0.001 . 2 . . 309 . 40 PRO HB3 H 1 2.062 0.001 . 2 . . 310 . 40 PRO HG2 H 1 2.208 0.001 . 2 . . 311 . 40 PRO HG3 H 1 @ @ . 2 . . 312 . 40 PRO HD2 H 1 4.074 0.001 . 2 . . 313 . 40 PRO HD3 H 1 3.952 0.001 . 2 . . 314 . 40 PRO N N 15 @ @ . 1 . . 315 . 41 TYR H H 1 9.193 0.001 . 1 . . 316 . 41 TYR HA H 1 4.704 0.001 . 1 . . 317 . 41 TYR HB2 H 1 3.010 0.001 . 2 . . 318 . 41 TYR HB3 H 1 2.790 0.001 . 2 . . 319 . 41 TYR HD1 H 1 6.920 0.001 . 3 . . 320 . 41 TYR HD2 H 1 6.920 0.001 . 3 . . 321 . 41 TYR HE1 H 1 6.472 0.001 . 3 . . 322 . 41 TYR HE2 H 1 6.472 0.001 . 3 . . 323 . 41 TYR HH H 1 @ @ . 1 . . 324 . 41 TYR N N 15 119.64 0.01 . 1 . . 325 . 42 LEU H H 1 8.293 0.001 . 1 . . 326 . 42 LEU HA H 1 4.940 0.001 . 1 . . 327 . 42 LEU HB2 H 1 1.584 0.001 . 2 . . 328 . 42 LEU HB3 H 1 1.357 0.001 . 2 . . 329 . 42 LEU HG H 1 1.478 0.001 . 1 . . 330 . 42 LEU MD1 H 1 0.722 0.001 . 2 . . 331 . 42 LEU MD2 H 1 0.825 0.001 . 2 . . 332 . 42 LEU N N 15 120.76 0.01 . 1 . . 333 . 43 LYS H H 1 8.862 0.001 . 1 . . 334 . 43 LYS HA H 1 4.360 0.001 . 1 . . 335 . 43 LYS HB2 H 1 1.343 0.001 . 2 . . 336 . 43 LYS HB3 H 1 1.608 0.001 . 2 . . 337 . 43 LYS HG2 H 1 1.231 0.001 . 2 . . 338 . 43 LYS HG3 H 1 @ @ . 2 . . 339 . 43 LYS HD2 H 1 @ @ . 2 . . 340 . 43 LYS HD3 H 1 @ @ . 2 . . 341 . 43 LYS HE2 H 1 @ @ . 2 . . 342 . 43 LYS HE3 H 1 @ @ . 2 . . 343 . 43 LYS QZ H 1 @ @ . 1 . . 344 . 43 LYS N N 15 125.07 0.01 . 1 . . 345 . 43 LYS NZ N 15 @ @ . 1 . . 346 . 44 ARG H H 1 9.116 0.001 . 1 . . 347 . 44 ARG HA H 1 3.495 0.001 . 1 . . 348 . 44 ARG HB2 H 1 1.890 0.001 . 2 . . 349 . 44 ARG HB3 H 1 1.980 0.001 . 2 . . 350 . 44 ARG HG2 H 1 1.533 0.001 . 2 . . 351 . 44 ARG HG3 H 1 @ @ . 2 . . 352 . 44 ARG HD2 H 1 3.197 0.001 . 2 . . 353 . 44 ARG HD3 H 1 @ @ . 2 . . 354 . 44 ARG HE H 1 @ @ . 1 . . 355 . 44 ARG HH11 H 1 @ @ . 2 . . 356 . 44 ARG HH12 H 1 @ @ . 2 . . 357 . 44 ARG HH21 H 1 @ @ . 2 . . 358 . 44 ARG HH22 H 1 @ @ . 2 . . 359 . 44 ARG N N 15 @ @ . 1 . . 360 . 44 ARG NE N 15 @ @ . 1 . . 361 . 44 ARG NH1 N 15 @ @ . 2 . . 362 . 44 ARG NH2 N 15 @ @ . 2 . . 363 . 45 PHE H H 1 8.268 0.001 . 1 . . 364 . 45 PHE HA H 1 4.220 0.001 . 1 . . 365 . 45 PHE HB2 H 1 3.313 0.001 . 2 . . 366 . 45 PHE HB3 H 1 3.490 0.001 . 2 . . 367 . 45 PHE HD1 H 1 7.228 0.001 . 3 . . 368 . 45 PHE HD2 H 1 7.228 0.001 . 3 . . 369 . 45 PHE HE1 H 1 7.380 0.001 . 3 . . 370 . 45 PHE HE2 H 1 7.380 0.001 . 3 . . 371 . 45 PHE HZ H 1 7.340 0.001 . 1 . . 372 . 45 PHE N N 15 @ @ . 1 . . 373 . 46 GLN H H 1 7.960 0.001 . 1 . . 374 . 46 GLN HA H 1 4.687 0.001 . 1 . . 375 . 46 GLN HB2 H 1 2.205 0.001 . 2 . . 376 . 46 GLN HB3 H 1 2.080 0.001 . 2 . . 377 . 46 GLN HG2 H 1 2.414 0.001 . 2 . . 378 . 46 GLN HG3 H 1 @ @ . 2 . . 379 . 46 GLN HE21 H 1 @ @ . 2 . . 380 . 46 GLN HE22 H 1 @ @ . 2 . . 381 . 46 GLN N N 15 120.20 0.01 . 1 . . 382 . 46 GLN NE2 N 15 @ @ . 1 . . 383 . 47 VAL H H 1 8.390 0.001 . 1 . . 384 . 47 VAL HA H 1 4.181 0.001 . 1 . . 385 . 47 VAL HB H 1 1.844 0.001 . 1 . . 386 . 47 VAL MG1 H 1 0.603 0.001 . 2 . . 387 . 47 VAL MG2 H 1 0.902 0.001 . 2 . . 388 . 47 VAL N N 15 124.23 0.01 . 1 . . 389 . 48 TYR H H 1 8.758 0.001 . 1 . . 390 . 48 TYR HA H 1 4.479 0.001 . 1 . . 391 . 48 TYR HB2 H 1 2.467 0.001 . 2 . . 392 . 48 TYR HB3 H 1 1.767 0.001 . 2 . . 393 . 48 TYR HD1 H 1 6.826 0.001 . 3 . . 394 . 48 TYR HD2 H 1 6.826 0.001 . 3 . . 395 . 48 TYR HE1 H 1 6.742 0.001 . 3 . . 396 . 48 TYR HE2 H 1 6.742 0.001 . 3 . . 397 . 48 TYR HH H 1 @ @ . 1 . . 398 . 48 TYR N N 15 128.70 0.01 . 1 . . 399 . 49 TYR H H 1 8.833 0.001 . 1 . . 400 . 49 TYR HA H 1 4.966 0.001 . 1 . . 401 . 49 TYR HB2 H 1 2.674 0.001 . 2 . . 402 . 49 TYR HB3 H 1 2.735 0.001 . 2 . . 403 . 49 TYR HD1 H 1 6.771 0.001 . 3 . . 404 . 49 TYR HD2 H 1 6.771 0.001 . 3 . . 405 . 49 TYR HE1 H 1 6.771 0.001 . 3 . . 406 . 49 TYR HE2 H 1 6.771 0.001 . 3 . . 407 . 49 TYR HH H 1 @ @ . 1 . . 408 . 49 TYR N N 15 115.27 0.01 . 1 . . 409 . 50 LYS H H 1 9.180 0.001 . 1 . . 410 . 50 LYS HA H 1 5.481 0.001 . 1 . . 411 . 50 LYS HB2 H 1 1.967 0.001 . 2 . . 412 . 50 LYS HB3 H 1 1.777 0.001 . 2 . . 413 . 50 LYS HG2 H 1 1.337 0.001 . 2 . . 414 . 50 LYS HG3 H 1 1.337 0.001 . 2 . . 415 . 50 LYS HD2 H 1 1.421 0.001 . 2 . . 416 . 50 LYS HD3 H 1 1.421 0.001 . 2 . . 417 . 50 LYS HE2 H 1 @ @ . 2 . . 418 . 50 LYS HE3 H 1 @ @ . 2 . . 419 . 50 LYS QZ H 1 @ @ . 1 . . 420 . 50 LYS N N 15 122.17 0.01 . 1 . . 421 . 50 LYS NZ N 15 @ @ . 1 . . 422 . 51 GLY H H 1 9.472 0.001 . 1 . . 423 . 51 GLY HA2 H 1 3.938 0.001 . 2 . . 424 . 51 GLY HA3 H 1 5.549 0.001 . 2 . . 425 . 51 GLY N N 15 117.98 0.001 . 1 . . 426 . 52 ARG H H 1 8.857 0.001 . 1 . . 427 . 52 ARG HA H 1 5.265 0.001 . 1 . . 428 . 52 ARG HB2 H 1 1.928 0.001 . 2 . . 429 . 52 ARG HB3 H 1 1.783 0.001 . 2 . . 430 . 52 ARG HG2 H 1 1.593 0.001 . 2 . . 431 . 52 ARG HG3 H 1 1.603 0.001 . 2 . . 432 . 52 ARG HD2 H 1 2.981 0.001 . 2 . . 433 . 52 ARG HD3 H 1 2.889 0.001 . 2 . . 434 . 52 ARG HE H 1 @ @ . 1 . . 435 . 52 ARG HH11 H 1 @ @ . 2 . . 436 . 52 ARG HH12 H 1 @ @ . 2 . . 437 . 52 ARG HH21 H 1 @ @ . 2 . . 438 . 52 ARG HH22 H 1 @ @ . 2 . . 439 . 52 ARG N N 15 123.15 0.01 . 1 . . 440 . 52 ARG NE N 15 @ @ . 1 . . 441 . 52 ARG NH1 N 15 @ @ . 2 . . 442 . 52 ARG NH2 N 15 @ @ . 2 . . 443 . 53 MET H H 1 8.853 0.001 . 1 . . 444 . 53 MET HA H 1 5.593 0.001 . 1 . . 445 . 53 MET HB2 H 1 2.355 0.001 . 2 . . 446 . 53 MET HB3 H 1 1.567 0.001 . 2 . . 447 . 53 MET HG2 H 1 1.362 0.001 . 2 . . 448 . 53 MET HG3 H 1 1.275 0.001 . 2 . . 449 . 53 MET ME H 1. @ @ . 1 . . 450 . 53 MET N N 15 121.71 0.01 . 1 . . 451 . 54 TRP H H 1 9.073 0.001 . 1 . . 452 . 54 TRP HA H 1 5.177 0.001 . 1 . . 453 . 54 TRP HB2 H 1 3.618 0.001 . 2 . . 454 . 54 TRP HB3 H 1 3.452 0.001 . 2 . . 455 . 54 TRP HD1 H 1 7.254 0.001 . 1 . . 456 . 54 TRP HE1 H 1 10.473 0.001 . 1 . . 457 . 54 TRP HE3 H 1 7.220 0.001 . 1 . . 458 . 54 TRP HZ2 H 1 7.522 0.001 . 1 . . 459 . 54 TRP HZ3 H 1 7.095 0.001 . 1 . . 460 . 54 TRP HH2 H 1 7.242 0.001 . 1 . . 461 . 54 TRP N N 15 128.28 0.01 . 1 . . 462 . 54 TRP NE1 N 15 129.30 0.01 . 1 . . 463 . 55 CYS H H 1 10.480 0.001 . 1 . . 464 . 55 CYS HA H 1 5.234 0.001 . 1 . . 465 . 55 CYS HB2 H 1 3.440 0.001 . 2 . . 466 . 55 CYS HB3 H 1 @ @ . 2 . . 467 . 55 CYS HG H 1 @ @ . 1 . . 468 . 55 CYS N N 15 122.09 0.01 . 1 . . 471 . 56 PRO HA H 1 4.623 0.001 . 1 . . 472 . 56 PRO HB2 H 1 2.573 0.001 . 2 . . 473 . 56 PRO HB3 H 1 2.170 0.001 . 2 . . 474 . 56 PRO HG2 H 1 2.233 0.001 . 2 . . 475 . 56 PRO HG3 H 1 2.149 0.001 . 2 . . 476 . 56 PRO HD2 H 1 3.851 0.001 . 2 . . 477 . 56 PRO HD3 H 1 3.659 0.001 . 2 . . 478 . 56 PRO N N 15 @ @ . 1 . . 479 . 57 GLY H H 1 9.054 0.001 . 1 . . 480 . 57 GLY HA2 H 1 4.512 0.001 . 2 . . 481 . 57 GLY HA3 H 1 3.829 0.001 . 2 . . 482 . 57 GLY N N 15 @ @ . 1 . . 483 . 58 TRP H H 1 7.940 0.001 . 1 . . 484 . 58 TRP HA H 1 5.147 0.001 . 1 . . 485 . 58 TRP HB2 H 1 2.820 0.001 . 2 . . 486 . 58 TRP HB3 H 1 3.185 0.001 . 2 . . 487 . 58 TRP HD1 H 1 7.180 0.001 . 1 . . 488 . 58 TRP HE1 H 1 10.199 0.001 . 1 . . 489 . 58 TRP HE3 H 1 7.111 0.001 . 1 . . 490 . 58 TRP HZ2 H 1 7.221 0.001 . 1 . . 491 . 58 TRP HZ3 H 1 6.783 0.001 . 1 . . 492 . 58 TRP HH2 H 1 6.616 0.001 . 1 . . 493 . 58 TRP N N 15 120.96 0.01 . 1 . . 494 . 58 TRP NE1 N 15 130.02 0.01 . 1 . . 495 . 59 THR H H 1 7.412 0.001 . 1 . . 496 . 59 THR HA H 1 4.540 0.001 . 1 . . 497 . 59 THR HB H 1 3.361 0.001 . 1 . . 498 . 59 THR HG1 H 1 @ @ . 1 . . 499 . 59 THR MG H 1 0.693 0.001 . 1 . . 500 . 59 THR N N 15 109.19 0.01 . 1 . . 501 . 60 ALA H H 1 8.524 0.001 . 1 . . 502 . 60 ALA HA H 1 4.522 0.001 . 1 . . 503 . 60 ALA MB H 1 1.440 0.001 . 1 . . 504 . 60 ALA N N 15 @ @ . 1 . . 505 . 61 ILE H H 1 7.858 0.001 . 1 . . 506 . 61 ILE HA H 1 3.644 0.001 . 1 . . 507 . 61 ILE HB H 1 1.197 0.001 . 1 . . 508 . 61 ILE HG12 H 1 1.279 0.001 . 2 . . 509 . 61 ILE HG13 H 1 1.279 0.001 . 2 . . 510 . 61 ILE MG H 1 0.253 0.001 . 1 . . 511 . 61 ILE MD H 1 0.795 0.001 . 1 . . 512 . 61 ILE N N 15 121.87 0.01 . 1 . . 513 . 62 ARG H H 1 8.208 0.001 . 1 . . 514 . 62 ARG HA H 1 5.460 0.001 . 1 . . 515 . 62 ARG HB2 H 1 1.893 0.001 . 2 . . 516 . 62 ARG HB3 H 1 1.751 0.001 . 2 . . 517 . 62 ARG HG2 H 1 1.748 0.001 . 2 . . 518 . 62 ARG HG3 H 1 1.630 0.001 . 2 . . 519 . 62 ARG HD2 H 1 @ @ . 2 . . 520 . 62 ARG HD3 H 1 @ @ . 2 . . 521 . 62 ARG HE H 1 @ @ . 1 . . 522 . 62 ARG HH11 H 1 @ @ . 2 . . 523 . 62 ARG HH12 H 1 @ @ . 2 . . 524 . 62 ARG HH21 H 1 @ @ . 2 . . 525 . 62 ARG HH22 H 1 @ @ . 2 . . 526 . 62 ARG N N 15 124.13 0.01 . 1 . . 527 . 62 ARG NE N 15 @ @ . 1 . . 528 . 62 ARG NH1 N 15 @ @ . 2 . . 529 . 62 ARG NH2 N 15 @ @ . 2 . . 530 . 63 GLY H H 1 9.657 0.001 . 1 . . 531 . 63 GLY HA2 H 1 3.473 0.001 . 2 . . 532 . 63 GLY HA3 H 1 5.174 0.001 . 2 . . 533 . 63 GLY N N 15 109.86 0.01 . 1 . . 534 . 64 GLU H H 1 9.770 0.001 . 1 . . 535 . 64 GLU HA H 1 5.316 0.001 . 1 . . 536 . 64 GLU HB2 H 1 1.972 0.001 . 2 . . 537 . 64 GLU HB3 H 1 @ @ . 2 . . 538 . 64 GLU HG2 H 1 2.202 0.001 . 2 . . 539 . 64 GLU HG3 H 1 @ @ . 2 . . 540 . 64 GLU HE2 H 1 @ @ . 1 . . 541 . 64 GLU N N 15 124.78 0.01 . 1 . . 542 . 65 ALA H H 1 8.113 0.001 . 1 . . 543 . 65 ALA HA H 1 4.610 0.001 . 1 . . 544 . 65 ALA MB H 1 1.350 0.001 . 1 . . 545 . 65 ALA N N 15 122.11 0.001 . 1 . . 546 . 66 SER H H 1 8.465 0.001 . 1 . . 547 . 66 SER HA H 1 6.037 0.001 . 1 . . 548 . 66 SER HB2 H 1 3.905 0.001 . 2 . . 549 . 66 SER HB3 H 1 3.905 0.001 . 2 . . 550 . 66 SER HG H 1 @ @ . 1 . . 551 . 66 SER N N 15 113.98 0.01 . 1 . . 552 . 67 THR H H 1 8.862 0.001 . 1 . . 553 . 67 THR HA H 1 5.063 0.001 . 1 . . 554 . 67 THR HB H 1 4.731 0.001 . 1 . . 555 . 67 THR HG1 H 1 @ @ . 1 . . 556 . 67 THR MG H 1 1.228 0.001 . 1 . . 557 . 67 THR N N 15 117.29 0.01 . 1 . . 558 . 68 ARG H H 1 8.675 0.001 . 1 . . 559 . 68 ARG HA H 1 4.259 0.001 . 1 . . 560 . 68 ARG HB2 H 1 @ @ . 2 . . 561 . 68 ARG HB3 H 1 @ @ . 2 . . 562 . 68 ARG HG2 H 1 @ @ . 2 . . 563 . 68 ARG HG3 H 1 @ @ . 2 . . 564 . 68 ARG HD2 H 1 @ @ . 2 . . 565 . 68 ARG HD3 H 1 @ @ . 2 . . 566 . 68 ARG HE H 1 @ @ . 1 . . 567 . 68 ARG HH11 H 1 @ @ . 2 . . 568 . 68 ARG HH12 H 1 @ @ . 2 . . 569 . 68 ARG HH21 H 1 @ @ . 2 . . 570 . 68 ARG HH22 H 1 @ @ . 2 . . 571 . 68 ARG N N 15 119.41 0.01 . 1 . . 572 . 68 ARG NE N 15 @ @ . 1 . . 573 . 68 ARG NH1 N 15 @ @ . 2 . . 574 . 68 ARG NH2 N 15 @ @ . 2 . . 575 . 69 SER H H 1 8.060 0.001 . 1 . . 576 . 69 SER HA H 1 4.695 0.001 . 1 . . 577 . 69 SER HB2 H 1 3.874 0.001 . 2 . . 578 . 69 SER HB3 H 1 3.960 0.001 . 2 . . 579 . 69 SER HG H 1 @ @ . 1 . . 580 . 69 SER N N 15 @ @ . 1 . . 581 . 70 GLN H H 1 8.740 0.001 . 1 . . 582 . 70 GLN HA H 1 3.033 0.001 . 1 . . 583 . 70 GLN HB2 H 1 @ @ . 2 . . 584 . 70 GLN HB3 H 1 @ @ . 2 . . 585 . 70 GLN HG2 H 1 @ @ . 2 . . 586 . 70 GLN HG3 H 1 @ @ . 2 . . 587 . 70 GLN HE21 H 1 @ @ . 2 . . 588 . 70 GLN HE22 H 1 @ @ . 2 . . 589 . 70 GLN N N 15 @ @ . 1 . . 590 . 70 GLN NE2 N 15 @ @ . 1 . . 591 . 71 SER H H 1 8.195 0.001 . 1 . . 592 . 71 SER HA H 1 @ @ . 1 . . 593 . 71 SER HB2 H 1 3.910 0.001 . 2 . . 594 . 71 SER HB3 H 1 @ @ . 2 . . 595 . 71 SER HG H 1 @ @ . 1 . . 596 . 71 SER N N 15 @ @ . 1 . . 597 . 72 GLY H H 1 8.203 0.001 . 1 . . 598 . 72 GLY HA2 H 1 3.977 0.001 . 2 . . 599 . 72 GLY HA3 H 1 4.257 0.001 . 2 . . 600 . 72 GLY N N 15 @ @ . 1 . . 601 . 73 VAL H H 1 7.594 0.001 . 1 . . 602 . 73 VAL HA H 1 3.803 0.001 . 1 . . 603 . 73 VAL HB H 1 2.410 0.001 . 1 . . 604 . 73 VAL MG1 H 1 1.042 0.001 . 2 . . 605 . 73 VAL MG2 H 1 1.016 0.001 . 2 . . 606 . 73 VAL N N 15 120.89 0.001 . 1 . . 607 . 74 ALA H H 1 8.509 0.001 . 1 . . 608 . 74 ALA HA H 1 3.943 0.001 . 1 . . 609 . 74 ALA MB H 1 1.424 0.001 . 1 . . 610 . 74 ALA N N 15 129.25 0.01 . 1 . . 611 . 75 GLY H H 1 8.561 0.001 . 1 . . 612 . 75 GLY HA2 H 1 3.741 0.001 . 2 . . 613 . 75 GLY HA3 H 1 4.017 0.001 . 2 . . 614 . 75 GLY N N 15 105.81 0.01 . 1 . . 615 . 76 LYS H H 1 7.704 0.001 . 1 . . 616 . 76 LYS HA H 1 4.008 0.001 . 1 . . 617 . 76 LYS HB2 H 1 1.816 0.001 . 2 . . 618 . 76 LYS HB3 H 1 1.760 0.001 . 2 . . 619 . 76 LYS HG2 H 1 1.678 0.001 . 2 . . 620 . 76 LYS HG3 H 1 1.543 0.001 . 2 . . 621 . 76 LYS HD2 H 1 @ @ . 2 . . 622 . 76 LYS HD3 H 1 @ @ . 2 . . 623 . 76 LYS HE2 H 1 @ @ . 2 . . 624 . 76 LYS HE3 H 1 @ @ . 2 . . 625 . 76 LYS QZ H 1 @ @ . 1 . . 626 . 76 LYS N N 15 120.19 0.01 . 1 . . 627 . 76 LYS NZ N 15 @ @ . 1 . . 628 . 77 THR H H 1 8.172 0.001 . 1 . . 629 . 77 THR HA H 1 4.336 0.001 . 1 . . 630 . 77 THR HB H 1 3.407 0.001 . 1 . . 631 . 77 THR HG1 H 1 @ @ . 1 . . 632 . 77 THR MG H 1 0.485 0.001 . 1 . . 633 . 77 THR N N 15 119.79 0.01 . 1 . . 634 . 78 ALA H H 1 8.113 0.001 . 1 . . 635 . 78 ALA HA H 1 4.185 0.001 . 1 . . 636 . 78 ALA MB H 1 1.552 0.001 . 1 . . 637 . 78 ALA N N 15 122.96 0.01 . 1 . . 638 . 79 LYS H H 1 8.344 0.001 . 1 . . 639 . 79 LYS HA H 1 3.830 0.001 . 1 . . 640 . 79 LYS HB2 H 1 1.916 0.001 . 2 . . 641 . 79 LYS HB3 H 1 1.916 0.001 . 2 . . 642 . 79 LYS HG2 H 1 1.428 0.001 . 2 . . 643 . 79 LYS HG3 H 1 1.428 0.001 . 2 . . 644 . 79 LYS HD2 H 1 1.729 0.001 . 2 . . 645 . 79 LYS HD3 H 1 1.729 0.001 . 2 . . 646 . 79 LYS HE2 H 1 @ @ . 2 . . 647 . 79 LYS HE3 H 1 @ @ . 2 . . 648 . 79 LYS QZ H 1 @ @ . 1 . . 649 . 79 LYS N N 15 116.41 0.01 . 1 . . 650 . 79 LYS NZ N 15 @ @ . 1 . . 651 . 80 ASP H H 1 7.733 0.001 . 1 . . 652 . 80 ASP HA H 1 4.514 0.001 . 1 . . 653 . 80 ASP HB2 H 1 2.919 0.001 . 2 . . 654 . 80 ASP HB3 H 1 2.983 0.001 . 2 . . 655 . 80 ASP HD2 H 1 @ @ . 1 . . 656 . 80 ASP N N 15 119.36 0.01 . 1 . . 657 . 81 PHE H H 1 7.828 0.001 . 1 . . 658 . 81 PHE HA H 1 3.527 0.001 . 1 . . 659 . 81 PHE HB2 H 1 3.442 0.001 . 2 . . 660 . 81 PHE HB3 H 1 2.768 0.001 . 2 . . 661 . 81 PHE HD1 H 1 6.732 0.001 . 3 . . 662 . 81 PHE HD2 H 1 6.732 0.001 . 3 . . 663 . 81 PHE HE1 H 1 6.912 0.001 . 3 . . 664 . 81 PHE HE2 H 1 6.912 0.001 . 3 . . 665 . 81 PHE HZ H 1 6.587 0.001 . 1 . . 666 . 81 PHE N N 15 116.75 0.01 . 1 . . 667 . 82 VAL H H 1 8.486 0.001 . 1 . . 668 . 82 VAL HA H 1 3.276 0.001 . 1 . . 669 . 82 VAL HB H 1 2.187 0.001 . 1 . . 670 . 82 VAL MG1 H 1 1.073 0.001 . 2 . . 671 . 82 VAL MG2 H 1 1.161 0.001 . 2 . . 672 . 82 VAL N N 15 116.80 0.01 . 1 . . 673 . 83 ARG H H 1 8.720 0.001 . 1 . . 674 . 83 ARG HA H 1 4.003 0.001 . 1 . . 675 . 83 ARG HB2 H 1 2.081 0.001 . 2 . . 676 . 83 ARG HB3 H 1 1.947 0.001 . 2 . . 677 . 83 ARG HG2 H 1 1.673 0.001 . 2 . . 678 . 83 ARG HG3 H 1 @ @ . 2 . . 679 . 83 ARG HD2 H 1 @ @ . 2 . . 680 . 83 ARG HD3 H 1 @ @ . 2 . . 681 . 83 ARG HE H 1 @ @ . 1 . . 682 . 83 ARG HH11 H 1 @ @ . 2 . . 683 . 83 ARG HH12 H 1 @ @ . 2 . . 684 . 83 ARG HH21 H 1 @ @ . 2 . . 685 . 83 ARG HH22 H 1 @ @ . 2 . . 686 . 83 ARG N N 15 118.58 0.01 . 1 . . 687 . 83 ARG NE N 15 @ @ . 1 . . 688 . 83 ARG NH1 N 15 @ @ . 2 . . 689 . 83 ARG NH2 N 15 @ @ . 2 . . 690 . 84 LYS H H 1 7.404 0.001 . 1 . . 691 . 84 LYS HA H 1 3.909 0.001 . 1 . . 692 . 84 LYS HB2 H 1 1.615 0.001 . 2 . . 693 . 84 LYS HB3 H 1 1.615 0.001 . 2 . . 694 . 84 LYS HG2 H 1 1.345 0.001 . 2 . . 695 . 84 LYS HG3 H 1 1.345 0.001 . 2 . . 696 . 84 LYS HD2 H 1 1.493 0.001 . 2 . . 697 . 84 LYS HD3 H 1 1.493 0.001 . 2 . . 698 . 84 LYS HE2 H 1 @ @ . 2 . . 699 . 84 LYS HE3 H 1 @ @ . 2 . . 700 . 84 LYS QZ H 1 @ @ . 1 . . 701 . 84 LYS N N 15 118.76 0.01 . 1 . . 702 . 84 LYS NZ N 15 @ @ . 1 . . 703 . 85 ALA H H 1 8.483 0.001 . 1 . . 704 . 85 ALA HA H 1 3.542 0.001 . 1 . . 705 . 85 ALA MB H 1 0.990 0.001 . 1 . . 706 . 85 ALA N N 15 121.51 0.01 . 1 . . 707 . 86 PHE H H 1 8.529 0.001 . 1 . . 708 . 86 PHE HA H 1 4.330 0.001 . 1 . . 709 . 86 PHE HB2 H 1 2.578 0.001 . 2 . . 710 . 86 PHE HB3 H 1 2.101 0.001 . 2 . . 711 . 86 PHE HD1 H 1 7.098 0.001 . 3 . . 712 . 86 PHE HD2 H 1 7.098 0.001 . 3 . . 713 . 86 PHE HE1 H 1 6.921 0.001 . 3 . . 714 . 86 PHE HE2 H 1 6.921 0.001 . 3 . . 715 . 86 PHE HZ H 1 6.880 0.001 . 1 . . 716 . 86 PHE N N 15 118.07 0.01 . 1 . . 717 . 87 GLN H H 1 8.254 0.001 . 1 . . 718 . 87 GLN HA H 1 3.987 0.001 . 1 . . 719 . 87 GLN HB2 H 1 2.121 0.001 . 2 . . 720 . 87 GLN HB3 H 1 2.294 0.001 . 2 . . 721 . 87 GLN HG2 H 1 2.666 0.001 . 2 . . 722 . 87 GLN HG3 H 1 2.450 0.001 . 2 . . 723 . 87 GLN HE21 H 1 @ @ . 2 . . 724 . 87 GLN HE22 H 1 @ @ . 2 . . 725 . 87 GLN N N 15 120.89 0.01 . 1 . . 726 . 87 GLN NE2 N 15 @ @ . 1 . . 727 . 88 LYS H H 1 7.946 0.001 . 1 . . 728 . 88 LYS HA H 1 4.320 0.001 . 1 . . 729 . 88 LYS HB2 H 1 1.650 0.001 . 2 . . 730 . 88 LYS HB3 H 1 1.906 0.001 . 2 . . 731 . 88 LYS HG2 H 1 1.481 0.001 . 2 . . 732 . 88 LYS HG3 H 1 1.347 0.001 . 2 . . 733 . 88 LYS HD2 H 1 @ @ . 2 . . 734 . 88 LYS HD3 H 1 @ @ . 2 . . 735 . 88 LYS HE2 H 1 @ @ . 2 . . 736 . 88 LYS HE3 H 1 @ @ . 2 . . 737 . 88 LYS QZ H 1 @ @ . 1 . . 738 . 88 LYS N N 15 115.29 0.01 . 1 . . 739 . 88 LYS NZ N 15 @ @ . 1 . . 740 . 89 GLY H H 1 7.563 0.001 . 1 . . 741 . 89 GLY HA2 H 1 3.819 0.001 . 2 . . 742 . 89 GLY HA3 H 1 4.057 0.001 . 2 . . 743 . 89 GLY N N 15 107.58 0.01 . 1 . . 744 . 90 LEU H H 1 8.063 0.001 . 1 . . 745 . 90 LEU HA H 1 4.081 0.001 . 1 . . 746 . 90 LEU HB2 H 1 1.152 0.001 . 2 . . 747 . 90 LEU HB3 H 1 1.389 0.001 . 2 . . 748 . 90 LEU HG H 1 1.233 0.001 . 1 . . 749 . 90 LEU MD1 H 1 0.339 0.001 . 2 . . 750 . 90 LEU MD2 H 1 -0.097 0.001 . 2 . . 751 . 90 LEU N N 15 120.80 0.01 . 1 . . 752 . 91 ILE H H 1 6.525 0.001 . 1 . . 753 . 91 ILE HA H 1 4.600 0.001 . 1 . . 754 . 91 ILE HB H 1 1.227 0.001 . 1 . . 755 . 91 ILE HG12 H 1 1.094 0.001 . 2 . . 756 . 91 ILE HG13 H 1 1.094 0.001 . 2 . . 757 . 91 ILE MG H 1 0.783 0.001 . 1 . . 758 . 91 ILE MD H 1 0.593 0.001 . 1 . . 759 . 91 ILE N N 15 109.80 0.01 . 1 . . 760 . 92 SER H H 1 8.822 0.001 . 1 . . 761 . 92 SER HA H 1 4.874 0.001 . 1 . . 762 . 92 SER HB2 H 1 4.044 0.001 . 2 . . 763 . 92 SER HB3 H 1 4.457 0.001 . 2 . . 764 . 92 SER HG H 1 @ @ . 1 . . 765 . 92 SER N N 15 120.24 0.01 . 1 . . 766 . 93 GLN H H 1 9.324 0.001 . 1 . . 767 . 93 GLN HA H 1 4.020 0.001 . 1 . . 768 . 93 GLN HB2 H 1 2.190 0.001 . 2 . . 769 . 93 GLN HB3 H 1 @ @ . 2 . . 770 . 93 GLN HG2 H 1 2.380 0.001 . 2 . . 771 . 93 GLN HG3 H 1 @ @ . 2 . . 772 . 93 GLN HE21 H 1 @ @ . 2 . . 773 . 93 GLN HE22 H 1 @ @ . 2 . . 774 . 93 GLN N N 15 121.83 0.01 . 1 . . 775 . 93 GLN NE2 N 15 @ @ . 1 . . 776 . 94 GLN H H 1 8.740 0.001 . 1 . . 777 . 94 GLN HA H 1 4.236 0.001 . 1 . . 778 . 94 GLN HB2 H 1 2.520 0.001 . 2 . . 779 . 94 GLN HB3 H 1 @ @ . 2 . . 780 . 94 GLN HG2 H 1 @ @ . 2 . . 781 . 94 GLN HG3 H 1 @ @ . 2 . . 782 . 94 GLN HE21 H 1 @ @ . 2 . . 783 . 94 GLN HE22 H 1 @ @ . 2 . . 784 . 94 GLN N N 15 @ @ . 1 . . 785 . 94 GLN NE2 N 15 @ @ . 1 . . 786 . 95 GLU H H 1 7.953 0.001 . 1 . . 787 . 95 GLU HA H 1 4.158 0.001 . 1 . . 788 . 95 GLU HB2 H 1 2.084 0.001 . 2 . . 789 . 95 GLU HB3 H 1 2.198 0.001 . 2 . . 790 . 95 GLU HG2 H 1 2.342 0.001 . 2 . . 791 . 95 GLU HG3 H 1 2.404 0.001 . 2 . . 792 . 95 GLU HE2 H 1 @ @ . 1 . . 793 . 95 GLU N N 15 120.11 0.01 . 1 . . 794 . 96 ALA H H 1 8.406 0.001 . 1 . . 795 . 96 ALA HA H 1 4.160 0.001 . 1 . . 796 . 96 ALA MB H 1 1.672 0.001 . 1 . . 797 . 96 ALA N N 15 122.16 0.01 . 1 . . 798 . 97 ASN H H 1 8.559 0.001 . 1 . . 799 . 97 ASN HA H 1 4.561 0.001 . 1 . . 800 . 97 ASN HB2 H 1 2.973 0.001 . 2 . . 801 . 97 ASN HB3 H 1 2.856 0.001 . 2 . . 802 . 97 ASN HD21 H 1 @ @ . 2 . . 803 . 97 ASN HD22 H 1 @ @ . 2 . . 804 . 97 ASN N N 15 115.72 0.01 . 1 . . 805 . 97 ASN ND2 N 15 @ @ . 1 . . 806 . 98 GLN H H 1 8.096 0.001 . 1 . . 807 . 98 GLN HA H 1 4.161 0.001 . 1 . . 808 . 98 GLN HB2 H 1 2.288 0.001 . 2 . . 809 . 98 GLN HB3 H 1 2.321 0.001 . 2 . . 810 . 98 GLN HG2 H 1 2.588 0.001 . 2 . . 811 . 98 GLN HG3 H 1 2.483 0.001 . 2 . . 812 . 98 GLN HE21 H 1 7.527 0.001 . 2 . . 813 . 98 GLN HE22 H 1 6.924 0.001 . 2 . . 814 . 98 GLN N N 15 119.99 0.01 . 1 . . 815 . 98 GLN NE2 N 15 112.36 0.01 . 1 . . 816 . 99 TRP H H 1 8.261 0.001 . 1 . . 817 . 99 TRP HA H 1 4.440 0.001 . 1 . . 818 . 99 TRP HB2 H 1 3.431 0.001 . 2 . . 819 . 99 TRP HB3 H 1 3.542 0.001 . 2 . . 820 . 99 TRP HD1 H 1 7.582 0.001 . 1 . . 821 . 99 TRP HE1 H 1 11.328 0.001 . 1 . . 822 . 99 TRP HE3 H 1 7.507 0.001 . 1 . . 823 . 99 TRP HZ2 H 1 7.675 0.001 . 1 . . 824 . 99 TRP HZ3 H 1 7.454 0.001 . 1 . . 825 . 99 TRP HH2 H 1 7.262 0.001 . 1 . . 826 . 99 TRP N N 15 122.15 0.01 . 1 . . 827 . 99 TRP NE1 N 15 132.92 0.01 . 1 . . 828 . 100 LEU H H 1 8.367 0.001 . 1 . . 829 . 100 LEU HA H 1 3.751 0.001 . 1 . . 830 . 100 LEU HB2 H 1 2.101 0.001 . 2 . . 831 . 100 LEU HB3 H 1 2.172 0.001 . 2 . . 832 . 100 LEU HG H 1 1.633 0.001 . 1 . . 833 . 100 LEU MD1 H 1 1.071 0.001 . 2 . . 834 . 100 LEU MD2 H 1 0.909 0.001 . 2 . . 835 . 100 LEU N N 15 118.16 0.01 . 1 . . 836 . 101 SER H H 1 7.462 0.001 . 1 . . 837 . 101 SER HA H 1 4.483 0.001 . 1 . . 838 . 101 SER HB2 H 1 4.031 0.001 . 2 . . 839 . 101 SER HB3 H 1 4.010 0.001 . 2 . . 840 . 101 SER HG H 1 @ @ . 1 . . 841 . 101 SER N N 15 113.49 0.001 . 1 . . 842 . 102 SER H H 1 7.373 0.001 . 1 . . 843 . 102 SER HA H 1 4.271 0.001 . 1 . . 844 . 102 SER HB2 H 1 3.888 0.001 . 2 . . 845 . 102 SER HB3 H 1 3.888 0.001 . 2 . . 846 . 102 SER HG H 1 @ @ . 1 . . 847 . 102 SER N N 15 122.70 0.01 . 1 . . stop_ # The following table is used to define sets of 0.001 ambiguous Atom-shift # assignments with ambiguity codes of 4 or 5 tak0.001 en from the above list # of assigned chemical shifts. Each set of ambiguous chemical shift # assignments should be given a unique 'Set_ID'. As shown in the example # below, the 'Set_ID' is given in the first column of the table and the # 'Atom_chem_shift.ID' for the chemical shift assignment that is a # member of the set is given in the second column (should have an # ambiguity code of 4 or 5). In the example, the first set (Set_ID = 1) # has two members with Atom_chem_shift.IDs 158 and 171). 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_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID # # Set_ID Atom_chem_shift_ID @ @ @ @ # # ------------------------------------------ # Example: 1 158 # 1 171 # 2 234 # 2 257 stop_
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