data_15142_sparta
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 15142
_Entry.PDB_ID 2E8J
_Entry.NMR_STAR_version 3.0.9.100
save_
save_delta_chem_shifts_single
_Entity_delta_chem_shifts.Sf_category delta_chem_shifts
_Entity_delta_chem_shifts.Sf_framecode delta_chem_shifts_single
_Entity_delta_chem_shifts.Conformer_type "single"
_Entity_delta_chem_shifts.Conformer_count 1
_Entity_delta_chem_shifts.Best_conformer 1
_Entity_delta_chem_shifts.ID 1
loop_
_Delta_CS.Assigned_chem_shift_list_ID
_Delta_CS.Atom_chem_shift_ID
_Delta_CS.Assembly_atom_ID
_Delta_CS.Conformer_ID
_Delta_CS.Entity_assembly_ID
_Delta_CS.Entity_ID
_Delta_CS.PDB_asym_ID
_Delta_CS.Comp_index_ID
_Delta_CS.Seq_ID
_Delta_CS.Comp_ID
_Delta_CS.Atom_ID
_Delta_CS.Atom_type
_Delta_CS.Auth_seq_ID
_Delta_CS.Original_CS_value
_Delta_CS.Sparta_CS_value
_Delta_CS.Delta_CS_value
_Delta_CS.Entity_delta_chem_shifts_ID
1 11 . 1 1 1 A 7 7 ALA H H 2 8.220 8.155 0.065 1
1 12 . 1 1 1 A 7 7 ALA HA H 2 4.160 3.872 0.288 1
1 16 . 1 1 1 A 7 7 ALA CA C 2 55.160 55.422 -0.262 1
1 17 . 1 1 1 A 7 7 ALA CB C 2 18.290 18.198 0.092 1
1 18 . 1 1 1 A 7 7 ALA N N 2 122.750 121.751 0.999 1
1 19 . 1 1 1 A 8 8 GLU H H 3 8.060 8.113 -0.053 1
1 20 . 1 1 1 A 8 8 GLU HA H 3 4.200 4.031 0.169 1
1 25 . 1 1 1 A 8 8 GLU CA C 3 58.910 59.401 -0.491 1
1 26 . 1 1 1 A 8 8 GLU CB C 3 29.470 29.506 -0.036 1
1 28 . 1 1 1 A 8 8 GLU N N 3 118.360 118.548 -0.188 1
1 29 . 1 1 1 A 9 9 VAL H H 4 7.930 7.840 0.090 1
1 30 . 1 1 1 A 9 9 VAL HA H 4 3.660 3.574 0.086 1
1 38 . 1 1 1 A 9 9 VAL CA C 4 66.120 66.557 -0.437 1
1 39 . 1 1 1 A 9 9 VAL CB C 4 31.540 31.549 -0.009 1
1 42 . 1 1 1 A 9 9 VAL N N 4 121.490 120.829 0.661 1
1 43 . 1 1 1 A 10 10 GLU H H 5 8.290 8.613 -0.323 1
1 44 . 1 1 1 A 10 10 GLU HA H 5 3.910 4.011 -0.101 1
1 49 . 1 1 1 A 10 10 GLU CA C 5 60.040 59.603 0.437 1
1 50 . 1 1 1 A 10 10 GLU CB C 5 29.220 29.324 -0.104 1
1 52 . 1 1 1 A 10 10 GLU N N 5 119.160 119.587 -0.427 1
1 53 . 1 1 1 A 11 11 GLU H H 6 7.920 7.816 0.104 1
1 54 . 1 1 1 A 11 11 GLU HA H 6 4.080 4.254 -0.174 1
1 59 . 1 1 1 A 11 11 GLU CA C 6 59.230 58.747 0.483 1
1 60 . 1 1 1 A 11 11 GLU CB C 6 29.220 30.215 -0.995 1
1 62 . 1 1 1 A 11 11 GLU N N 6 119.620 118.419 1.201 1
1 63 . 1 1 1 A 12 12 THR H H 7 8.220 7.965 0.255 1
1 64 . 1 1 1 A 12 12 THR HA H 7 3.890 4.189 -0.299 1
1 69 . 1 1 1 A 12 12 THR CA C 7 66.970 64.677 2.293 1
1 70 . 1 1 1 A 12 12 THR CB C 7 68.290 68.119 0.171 1
1 72 . 1 1 1 A 12 12 THR N N 7 119.440 119.039 0.401 1
1 73 . 1 1 1 A 13 13 LEU H H 8 8.380 7.667 0.713 1
1 74 . 1 1 1 A 13 13 LEU HA H 8 3.810 4.375 -0.565 1
1 84 . 1 1 1 A 13 13 LEU CA C 8 59.320 57.117 2.203 1
1 85 . 1 1 1 A 13 13 LEU CB C 8 41.270 42.444 -1.174 1
1 89 . 1 1 1 A 13 13 LEU N N 8 121.880 121.286 0.594 1
1 90 . 1 1 1 A 14 14 LYS H H 9 7.780 8.190 -0.410 1
1 91 . 1 1 1 A 14 14 LYS HA H 9 3.860 3.879 -0.019 1
1 100 . 1 1 1 A 14 14 LYS CA C 9 59.600 59.799 -0.199 1
1 101 . 1 1 1 A 14 14 LYS CB C 9 32.410 32.264 0.146 1
1 105 . 1 1 1 A 14 14 LYS N N 9 118.190 118.328 -0.138 1
1 106 . 1 1 1 A 15 15 ARG H H 10 7.860 7.458 0.402 1
1 107 . 1 1 1 A 15 15 ARG HA H 10 4.120 4.062 0.058 1
1 114 . 1 1 1 A 15 15 ARG CA C 10 59.210 59.027 0.183 1
1 115 . 1 1 1 A 15 15 ARG CB C 10 30.110 29.973 0.137 1
1 118 . 1 1 1 A 15 15 ARG N N 10 119.330 120.199 -0.869 1
1 119 . 1 1 1 A 16 16 LEU H H 11 8.270 8.154 0.116 1
1 120 . 1 1 1 A 16 16 LEU HA H 11 4.130 3.927 0.203 1
1 127 . 1 1 1 A 16 16 LEU CA C 11 57.540 58.050 -0.510 1
1 128 . 1 1 1 A 16 16 LEU CB C 11 43.070 41.169 1.901 1
1 131 . 1 1 1 A 16 16 LEU N N 11 120.100 119.870 0.230 1
1 132 . 1 1 1 A 17 17 GLN H H 12 8.250 8.552 -0.302 1
1 133 . 1 1 1 A 17 17 GLN HA H 12 4.000 4.014 -0.014 1
1 138 . 1 1 1 A 17 17 GLN CA C 12 58.220 59.138 -0.918 1
1 139 . 1 1 1 A 17 17 GLN CB C 12 28.680 28.075 0.605 1
1 141 . 1 1 1 A 17 17 GLN N N 12 116.060 118.134 -2.074 1
1 142 . 1 1 1 A 18 18 SER H H 13 7.410 7.902 -0.492 1
1 143 . 1 1 1 A 18 18 SER HA H 13 4.500 4.262 0.238 1
1 146 . 1 1 1 A 18 18 SER CA C 13 58.600 61.239 -2.639 1
1 147 . 1 1 1 A 18 18 SER CB C 13 64.030 62.724 1.306 1
1 148 . 1 1 1 A 18 18 SER N N 13 111.630 114.738 -3.108 1
1 149 . 1 1 1 A 19 19 GLN H H 14 7.540 7.728 -0.188 1
1 150 . 1 1 1 A 19 19 GLN HA H 14 4.300 4.352 -0.052 1
1 155 . 1 1 1 A 19 19 GLN CA C 14 55.720 56.527 -0.807 1
1 156 . 1 1 1 A 19 19 GLN CB C 14 29.100 29.439 -0.339 1
1 158 . 1 1 1 A 19 19 GLN N N 14 122.710 120.022 2.688 1
1 159 . 1 1 1 A 20 20 LYS H H 15 8.630 8.408 0.222 1
1 160 . 1 1 1 A 20 20 LYS HA H 15 4.150 4.465 -0.315 1
1 169 . 1 1 1 A 20 20 LYS CA C 15 57.770 56.224 1.546 1
1 170 . 1 1 1 A 20 20 LYS CB C 15 32.350 33.759 -1.409 1
1 173 . 1 1 1 A 20 20 LYS N N 15 125.420 122.135 3.285 1
1 174 . 1 1 1 A 21 21 GLY H H 16 8.890 8.970 -0.080 1
1 175 . 1 1 1 A 21 21 GLY HA2 H 16 4.290 3.957 0.333 1
1 176 . 1 1 1 A 21 21 GLY HA3 H 16 3.810 3.959 -0.149 1
1 177 . 1 1 1 A 21 21 GLY CA C 16 45.740 45.065 0.675 1
1 178 . 1 1 1 A 21 21 GLY N N 16 112.010 113.878 -1.868 1
1 179 . 1 1 1 A 22 22 VAL H H 17 7.590 7.768 -0.178 1
1 180 . 1 1 1 A 22 22 VAL HA H 17 3.870 3.933 -0.063 1
1 188 . 1 1 1 A 22 22 VAL CA C 17 64.930 62.906 2.024 1
1 189 . 1 1 1 A 22 22 VAL CB C 17 31.860 32.691 -0.831 1
1 192 . 1 1 1 A 22 22 VAL N N 17 121.030 121.345 -0.315 1
1 193 . 1 1 1 A 23 23 GLN H H 18 9.610 9.048 0.562 1
1 194 . 1 1 1 A 23 23 GLN HA H 18 4.430 4.373 0.057 1
1 199 . 1 1 1 A 23 23 GLN CA C 18 56.240 56.727 -0.487 1
1 200 . 1 1 1 A 23 23 GLN CB C 18 29.820 30.555 -0.735 1
1 202 . 1 1 1 A 23 23 GLN N N 18 128.310 129.837 -1.527 1
1 203 . 1 1 1 A 24 24 GLY H H 19 7.820 7.459 0.361 1
1 204 . 1 1 1 A 24 24 GLY HA2 H 19 4.060 4.024 0.036 1
1 205 . 1 1 1 A 24 24 GLY HA3 H 19 4.060 4.036 0.024 1
1 206 . 1 1 1 A 24 24 GLY CA C 19 45.800 45.184 0.616 1
1 207 . 1 1 1 A 24 24 GLY N N 19 106.230 106.089 0.141 1
1 208 . 1 1 1 A 25 25 ILE H H 20 8.150 8.189 -0.039 1
1 209 . 1 1 1 A 25 25 ILE HA H 20 5.140 5.471 -0.331 1
1 219 . 1 1 1 A 25 25 ILE CA C 20 60.550 59.658 0.892 1
1 220 . 1 1 1 A 25 25 ILE CB C 20 42.510 42.245 0.265 1
1 224 . 1 1 1 A 25 25 ILE N N 20 119.880 120.342 -0.462 1
1 225 . 1 1 1 A 26 26 ILE H H 21 9.280 8.521 0.759 1
1 226 . 1 1 1 A 26 26 ILE HA H 21 4.710 4.979 -0.269 1
1 236 . 1 1 1 A 26 26 ILE CA C 21 60.430 59.543 0.887 1
1 237 . 1 1 1 A 26 26 ILE CB C 21 43.090 41.654 1.436 1
1 241 . 1 1 1 A 26 26 ILE N N 21 124.680 125.684 -1.004 1
1 242 . 1 1 1 A 27 27 VAL H H 22 8.990 8.662 0.328 1
1 243 . 1 1 1 A 27 27 VAL HA H 22 4.950 4.957 -0.007 1
1 251 . 1 1 1 A 27 27 VAL CA C 22 61.280 61.374 -0.094 1
1 252 . 1 1 1 A 27 27 VAL CB C 22 33.130 33.595 -0.465 1
1 255 . 1 1 1 A 27 27 VAL N N 22 126.390 126.922 -0.532 1
1 256 . 1 1 1 A 28 28 VAL H H 23 8.930 8.862 0.068 1
1 257 . 1 1 1 A 28 28 VAL HA H 23 5.030 5.006 0.024 1
1 265 . 1 1 1 A 28 28 VAL CA C 23 59.060 59.810 -0.750 1
1 266 . 1 1 1 A 28 28 VAL CB C 23 34.260 34.723 -0.463 1
1 269 . 1 1 1 A 28 28 VAL N N 23 124.320 122.438 1.882 1
1 270 . 1 1 1 A 29 29 ASN H H 24 8.460 8.381 0.079 1
1 271 . 1 1 1 A 29 29 ASN HA H 24 5.160 4.674 0.486 1
1 274 . 1 1 1 A 29 29 ASN CA C 24 51.610 50.934 0.676 1
1 275 . 1 1 1 A 29 29 ASN CB C 24 38.450 40.633 -2.183 1
1 276 . 1 1 1 A 29 29 ASN N N 24 121.540 120.284 1.256 1
1 277 . 1 1 1 A 30 30 THR H H 25 7.800 8.378 -0.578 1
1 278 . 1 1 1 A 30 30 THR HA H 25 4.090 4.238 -0.148 1
1 283 . 1 1 1 A 30 30 THR CA C 25 65.320 65.405 -0.085 1
1 284 . 1 1 1 A 30 30 THR CB C 25 68.680 68.297 0.383 1
1 286 . 1 1 1 A 30 30 THR N N 25 108.660 114.407 -5.747 1
1 287 . 1 1 1 A 31 31 GLU H H 26 7.590 7.985 -0.395 1
1 288 . 1 1 1 A 31 31 GLU HA H 26 4.450 4.199 0.251 1
1 293 . 1 1 1 A 31 31 GLU CA C 26 56.180 58.203 -2.023 1
1 294 . 1 1 1 A 31 31 GLU CB C 26 29.900 30.108 -0.208 1
1 296 . 1 1 1 A 31 31 GLU N N 26 119.030 121.861 -2.831 1
1 297 . 1 1 1 A 32 32 GLY H H 27 7.920 7.943 -0.023 1
1 298 . 1 1 1 A 32 32 GLY HA2 H 27 2.890 3.220 -0.330 1
1 299 . 1 1 1 A 32 32 GLY HA3 H 27 3.450 3.691 -0.241 1
1 300 . 1 1 1 A 32 32 GLY CA C 27 44.970 44.635 0.335 1
1 301 . 1 1 1 A 32 32 GLY N N 27 108.060 107.506 0.554 1
1 302 . 1 1 1 A 33 33 ILE H H 28 7.690 7.761 -0.071 1
1 303 . 1 1 1 A 33 33 ILE HA H 28 4.320 4.389 -0.069 1
1 313 . 1 1 1 A 33 33 ILE CA C 28 57.170 57.719 -0.549 1
1 314 . 1 1 1 A 33 33 ILE CB C 28 38.170 38.996 -0.826 1
1 318 . 1 1 1 A 33 33 ILE N N 28 122.510 122.390 0.120 1
1 319 . 1 1 1 A 34 34 PRO HA H 29 4.770 4.710 0.060 1
1 326 . 1 1 1 A 34 34 PRO CA C 29 62.520 62.502 0.018 1
1 327 . 1 1 1 A 34 34 PRO CB C 29 31.150 31.818 -0.668 1
1 330 . 1 1 1 A 35 35 ILE H H 30 9.060 8.520 0.540 1
1 331 . 1 1 1 A 35 35 ILE HA H 30 4.260 4.088 0.172 1
1 341 . 1 1 1 A 35 35 ILE CA C 30 61.370 63.704 -2.334 1
1 342 . 1 1 1 A 35 35 ILE CB C 30 39.210 38.844 0.366 1
1 346 . 1 1 1 A 35 35 ILE N N 30 123.780 119.481 4.299 1
1 347 . 1 1 1 A 36 36 LYS H H 31 7.510 7.635 -0.125 1
1 348 . 1 1 1 A 36 36 LYS HA H 31 4.550 4.809 -0.259 1
1 357 . 1 1 1 A 36 36 LYS CA C 31 55.150 54.596 0.554 1
1 358 . 1 1 1 A 36 36 LYS CB C 31 36.570 34.478 2.092 1
1 361 . 1 1 1 A 36 36 LYS N N 31 118.270 119.289 -1.019 1
1 362 . 1 1 1 A 37 37 SER H H 32 8.610 8.846 -0.236 1
1 363 . 1 1 1 A 37 37 SER HA H 32 5.490 5.389 0.101 1
1 366 . 1 1 1 A 37 37 SER CA C 32 55.850 57.549 -1.699 1
1 367 . 1 1 1 A 37 37 SER CB C 32 64.990 64.924 0.066 1
1 368 . 1 1 1 A 37 37 SER N N 32 115.640 115.531 0.109 1
1 369 . 1 1 1 A 38 38 THR H H 33 8.700 8.908 -0.208 1
1 370 . 1 1 1 A 38 38 THR HA H 33 4.680 4.445 0.235 1
1 375 . 1 1 1 A 38 38 THR CA C 33 61.790 61.004 0.786 1
1 376 . 1 1 1 A 38 38 THR CB C 33 68.690 66.412 2.278 1
1 378 . 1 1 1 A 38 38 THR N N 33 115.940 121.474 -5.534 1
1 379 . 1 1 1 A 39 39 MET H H 34 8.650 7.294 1.356 1
1 380 . 1 1 1 A 39 39 MET HA H 34 4.800 4.996 -0.196 1
1 385 . 1 1 1 A 39 39 MET CA C 34 54.330 54.209 0.121 1
1 386 . 1 1 1 A 39 39 MET CB C 34 35.560 37.077 -1.517 1
1 388 . 1 1 1 A 39 39 MET N N 34 121.930 121.276 0.654 1
1 389 . 1 1 1 A 40 40 ASP H H 35 8.600 9.056 -0.456 1
1 390 . 1 1 1 A 40 40 ASP HA H 35 4.520 4.371 0.149 1
1 393 . 1 1 1 A 40 40 ASP CA C 35 53.620 57.425 -3.805 1
1 394 . 1 1 1 A 40 40 ASP CB C 35 40.820 40.617 0.203 1
1 395 . 1 1 1 A 40 40 ASP N N 35 118.920 120.767 -1.847 1
1 396 . 1 1 1 A 42 42 PRO HA H 37 4.350 4.390 -0.040 1
1 403 . 1 1 1 A 42 42 PRO CA C 37 66.490 64.146 2.344 1
1 404 . 1 1 1 A 42 42 PRO CB C 37 30.790 32.141 -1.351 1
1 407 . 1 1 1 A 43 43 THR H H 38 8.100 7.723 0.377 1
1 408 . 1 1 1 A 43 43 THR HA H 38 4.020 3.820 0.200 1
1 413 . 1 1 1 A 43 43 THR CA C 38 67.090 65.275 1.815 1
1 414 . 1 1 1 A 43 43 THR CB C 38 67.990 68.690 -0.700 1
1 416 . 1 1 1 A 43 43 THR N N 38 116.140 112.197 3.943 1
1 417 . 1 1 1 A 44 44 THR H H 39 8.420 8.052 0.368 1
1 418 . 1 1 1 A 44 44 THR HA H 39 3.820 4.002 -0.182 1
1 423 . 1 1 1 A 44 44 THR CA C 39 67.950 66.023 1.927 1
1 424 . 1 1 1 A 44 44 THR CB C 39 68.580 68.347 0.233 1
1 426 . 1 1 1 A 44 44 THR N N 39 119.120 117.923 1.197 1
1 427 . 1 1 1 A 45 45 THR H H 40 8.440 8.139 0.301 1
1 428 . 1 1 1 A 45 45 THR HA H 40 3.870 3.907 -0.037 1
1 433 . 1 1 1 A 45 45 THR CA C 40 66.860 67.313 -0.453 1
1 434 . 1 1 1 A 45 45 THR CB C 40 68.880 68.265 0.615 1
1 435 . 1 1 1 A 45 45 THR N N 40 116.580 118.006 -1.426 1
1 436 . 1 1 1 A 46 46 GLN H H 41 7.770 7.726 0.044 1
1 437 . 1 1 1 A 46 46 GLN HA H 41 4.160 3.915 0.245 1
1 442 . 1 1 1 A 46 46 GLN CA C 41 59.350 58.829 0.521 1
1 443 . 1 1 1 A 46 46 GLN CB C 41 28.940 28.793 0.147 1
1 445 . 1 1 1 A 46 46 GLN N N 41 122.140 120.225 1.915 1
1 446 . 1 1 1 A 47 47 TYR H H 42 8.400 7.763 0.637 1
1 447 . 1 1 1 A 47 47 TYR HA H 42 4.060 4.322 -0.262 1
1 450 . 1 1 1 A 47 47 TYR CA C 42 63.120 61.176 1.944 1
1 451 . 1 1 1 A 47 47 TYR CB C 42 39.490 37.270 2.220 1
1 452 . 1 1 1 A 47 47 TYR N N 42 116.190 119.666 -3.476 1
1 453 . 1 1 1 A 48 48 ALA H H 43 8.960 8.015 0.945 1
1 454 . 1 1 1 A 48 48 ALA HA H 43 3.930 4.305 -0.375 1
1 458 . 1 1 1 A 48 48 ALA CA C 43 56.640 54.519 2.121 1
1 459 . 1 1 1 A 48 48 ALA CB C 43 18.570 18.438 0.132 1
1 460 . 1 1 1 A 48 48 ALA N N 43 120.060 122.741 -2.681 1
1 461 . 1 1 1 A 49 49 SER H H 44 7.920 7.748 0.172 1
1 462 . 1 1 1 A 49 49 SER HA H 44 4.410 4.514 -0.104 1
1 465 . 1 1 1 A 49 49 SER CA C 44 61.280 58.787 2.493 1
1 466 . 1 1 1 A 49 49 SER CB C 44 62.900 63.923 -1.023 1
1 467 . 1 1 1 A 49 49 SER N N 44 110.900 113.276 -2.376 1
1 468 . 1 1 1 A 50 50 LEU H H 45 7.950 7.447 0.503 1
1 469 . 1 1 1 A 50 50 LEU HA H 45 4.280 4.608 -0.328 1
1 479 . 1 1 1 A 50 50 LEU CA C 45 57.660 56.497 1.163 1
1 480 . 1 1 1 A 50 50 LEU CB C 45 42.670 43.181 -0.511 1
1 484 . 1 1 1 A 50 50 LEU N N 45 121.500 121.148 0.352 1
1 485 . 1 1 1 A 51 51 MET H H 46 8.870 8.629 0.241 1
1 486 . 1 1 1 A 51 51 MET HA H 46 4.730 4.166 0.564 1
1 491 . 1 1 1 A 51 51 MET CA C 46 55.990 58.481 -2.491 1
1 492 . 1 1 1 A 51 51 MET CB C 46 30.900 31.853 -0.953 1
1 494 . 1 1 1 A 51 51 MET N N 46 115.140 117.827 -2.687 1
1 495 . 1 1 1 A 52 52 HIS H H 47 8.560 7.925 0.635 1
1 496 . 1 1 1 A 52 52 HIS HA H 47 4.200 4.225 -0.025 1
1 499 . 1 1 1 A 52 52 HIS CA C 47 61.090 59.510 1.580 1
1 500 . 1 1 1 A 52 52 HIS CB C 47 31.640 29.991 1.649 1
1 501 . 1 1 1 A 52 52 HIS N N 47 121.020 120.824 0.196 1
1 502 . 1 1 1 A 53 53 SER H H 48 7.590 8.210 -0.620 1
1 503 . 1 1 1 A 53 53 SER HA H 48 3.990 3.962 0.028 1
1 506 . 1 1 1 A 53 53 SER CA C 48 61.270 61.369 -0.099 1
1 507 . 1 1 1 A 53 53 SER CB C 48 62.780 62.320 0.460 1
1 508 . 1 1 1 A 53 53 SER N N 48 110.350 113.519 -3.169 1
1 509 . 1 1 1 A 54 54 PHE H H 49 7.810 8.078 -0.268 1
1 510 . 1 1 1 A 54 54 PHE HA H 49 4.220 4.096 0.124 1
1 513 . 1 1 1 A 54 54 PHE CA C 49 60.790 61.583 -0.793 1
1 514 . 1 1 1 A 54 54 PHE CB C 49 39.480 39.231 0.249 1
1 515 . 1 1 1 A 54 54 PHE N N 49 121.310 123.812 -2.502 1
1 516 . 1 1 1 A 55 55 ILE H H 50 8.830 8.503 0.327 1
1 517 . 1 1 1 A 55 55 ILE HA H 50 3.300 3.741 -0.441 1
1 527 . 1 1 1 A 55 55 ILE CA C 50 65.130 65.438 -0.308 1
1 528 . 1 1 1 A 55 55 ILE CB C 50 37.190 37.645 -0.455 1
1 532 . 1 1 1 A 55 55 ILE N N 50 120.810 119.985 0.825 1
1 533 . 1 1 1 A 56 56 LEU H H 51 7.650 7.392 0.258 1
1 534 . 1 1 1 A 56 56 LEU HA H 51 3.870 3.762 0.108 1
1 544 . 1 1 1 A 56 56 LEU CA C 51 58.360 57.839 0.521 1
1 545 . 1 1 1 A 56 56 LEU CB C 51 41.090 40.796 0.294 1
1 549 . 1 1 1 A 56 56 LEU N N 51 119.890 121.781 -1.891 1
1 550 . 1 1 1 A 57 57 LYS H H 52 7.580 7.621 -0.041 1
1 551 . 1 1 1 A 57 57 LYS HA H 52 4.250 3.998 0.252 1
1 556 . 1 1 1 A 57 57 LYS CA C 52 57.600 58.378 -0.778 1
1 557 . 1 1 1 A 57 57 LYS CB C 52 31.830 31.958 -0.128 1
1 559 . 1 1 1 A 57 57 LYS N N 52 119.760 117.392 2.368 1
1 560 . 1 1 1 A 58 58 ALA H H 53 8.870 7.213 1.657 1
1 561 . 1 1 1 A 58 58 ALA HA H 53 3.560 4.166 -0.606 1
1 565 . 1 1 1 A 58 58 ALA CA C 53 55.340 54.665 0.675 1
1 566 . 1 1 1 A 58 58 ALA CB C 53 19.110 19.420 -0.310 1
1 567 . 1 1 1 A 58 58 ALA N N 53 125.020 122.403 2.617 1
1 568 . 1 1 1 A 59 59 ARG H H 54 8.580 7.882 0.698 1
1 569 . 1 1 1 A 59 59 ARG HA H 54 3.780 3.985 -0.205 1
1 576 . 1 1 1 A 59 59 ARG CA C 54 60.420 58.857 1.563 1
1 577 . 1 1 1 A 59 59 ARG CB C 54 30.390 29.881 0.509 1
1 580 . 1 1 1 A 59 59 ARG N N 54 117.440 119.326 -1.886 1
1 581 . 1 1 1 A 60 60 SER H H 55 8.000 7.434 0.566 1
1 582 . 1 1 1 A 60 60 SER HA H 55 4.110 4.210 -0.100 1
1 585 . 1 1 1 A 60 60 SER CA C 55 61.700 62.325 -0.625 1
1 586 . 1 1 1 A 60 60 SER CB C 55 62.460 63.640 -1.180 1
1 587 . 1 1 1 A 60 60 SER N N 55 113.760 116.821 -3.061 1
1 588 . 1 1 1 A 61 61 THR H H 56 7.970 7.552 0.418 1
1 589 . 1 1 1 A 61 61 THR HA H 56 3.880 3.908 -0.028 1
1 594 . 1 1 1 A 61 61 THR CA C 56 67.850 66.717 1.133 1
1 595 . 1 1 1 A 61 61 THR CB C 56 68.670 68.416 0.254 1
1 597 . 1 1 1 A 61 61 THR N N 56 119.190 117.157 2.033 1
1 598 . 1 1 1 A 62 62 VAL H H 57 7.650 8.019 -0.369 1
1 599 . 1 1 1 A 62 62 VAL HA H 57 3.450 3.640 -0.190 1
1 607 . 1 1 1 A 62 62 VAL CA C 57 66.760 65.382 1.378 1
1 608 . 1 1 1 A 62 62 VAL CB C 57 31.650 31.495 0.155 1
1 611 . 1 1 1 A 62 62 VAL N N 57 117.300 120.224 -2.924 1
1 612 . 1 1 1 A 63 63 ARG H H 58 7.660 7.800 -0.140 1
1 613 . 1 1 1 A 63 63 ARG HA H 58 4.310 3.911 0.399 1
1 620 . 1 1 1 A 63 63 ARG CA C 58 57.990 59.890 -1.900 1
1 621 . 1 1 1 A 63 63 ARG CB C 58 30.300 29.837 0.463 1
1 623 . 1 1 1 A 63 63 ARG N N 58 118.910 121.302 -2.392 1
1 624 . 1 1 1 A 64 64 ASP H H 59 8.150 7.987 0.163 1
1 625 . 1 1 1 A 64 64 ASP HA H 59 4.370 4.301 0.069 1
1 628 . 1 1 1 A 64 64 ASP CA C 59 56.400 57.306 -0.906 1
1 629 . 1 1 1 A 64 64 ASP CB C 59 40.760 41.549 -0.789 1
1 630 . 1 1 1 A 64 64 ASP N N 59 120.200 119.453 0.747 1
1 631 . 1 1 1 A 65 65 ILE H H 60 7.160 7.243 -0.083 1
1 632 . 1 1 1 A 65 65 ILE HA H 60 3.580 4.007 -0.427 1
1 642 . 1 1 1 A 65 65 ILE CA C 60 63.970 63.038 0.932 1
1 643 . 1 1 1 A 65 65 ILE CB C 60 38.700 38.886 -0.186 1
1 647 . 1 1 1 A 65 65 ILE N N 60 119.030 117.788 1.242 1
1 648 . 1 1 1 A 66 66 ASP H H 61 7.430 7.696 -0.266 1
1 649 . 1 1 1 A 66 66 ASP HA H 61 4.910 4.856 0.054 1
1 652 . 1 1 1 A 66 66 ASP CA C 61 50.950 52.359 -1.409 1
1 653 . 1 1 1 A 66 66 ASP CB C 61 42.940 42.491 0.449 1
1 654 . 1 1 1 A 66 66 ASP N N 61 116.630 119.690 -3.060 1
1 655 . 1 1 1 A 67 67 PRO HA H 62 4.650 4.421 0.229 1
1 662 . 1 1 1 A 67 67 PRO CA C 62 64.320 64.251 0.069 1
1 663 . 1 1 1 A 67 67 PRO CB C 62 32.220 31.773 0.447 1
1 666 . 1 1 1 A 68 68 GLN H H 63 8.170 8.249 -0.079 1
1 667 . 1 1 1 A 68 68 GLN HA H 63 4.430 4.199 0.231 1
1 672 . 1 1 1 A 68 68 GLN CA C 63 55.380 57.140 -1.760 1
1 673 . 1 1 1 A 68 68 GLN CB C 63 28.660 28.879 -0.219 1
1 675 . 1 1 1 A 68 68 GLN N N 63 115.860 116.481 -0.621 1
1 676 . 1 1 1 A 69 69 ASN H H 64 8.230 7.465 0.765 1
1 677 . 1 1 1 A 69 69 ASN HA H 64 4.910 4.774 0.136 1
1 680 . 1 1 1 A 69 69 ASN CA C 64 50.150 51.988 -1.838 1
1 681 . 1 1 1 A 69 69 ASN CB C 64 40.850 36.971 3.879 1
1 682 . 1 1 1 A 69 69 ASN N N 64 120.720 117.110 3.610 1
1 683 . 1 1 1 A 70 70 ASP H H 65 7.830 7.621 0.209 1
1 684 . 1 1 1 A 70 70 ASP HA H 65 4.800 4.571 0.229 1
1 687 . 1 1 1 A 70 70 ASP CA C 65 53.160 54.328 -1.168 1
1 688 . 1 1 1 A 70 70 ASP CB C 65 44.350 41.869 2.481 1
1 689 . 1 1 1 A 70 70 ASP N N 65 115.500 124.765 -9.265 1
1 690 . 1 1 1 A 71 71 LEU H H 66 8.940 8.416 0.524 1
1 691 . 1 1 1 A 71 71 LEU HA H 66 4.150 4.646 -0.496 1
1 701 . 1 1 1 A 71 71 LEU CA C 66 55.690 54.563 1.127 1
1 702 . 1 1 1 A 71 71 LEU CB C 66 44.850 43.750 1.100 1
1 706 . 1 1 1 A 71 71 LEU N N 66 123.290 124.043 -0.753 1
1 707 . 1 1 1 A 72 72 THR H H 67 9.560 8.623 0.937 1
1 708 . 1 1 1 A 72 72 THR HA H 67 4.590 4.236 0.354 1
1 713 . 1 1 1 A 72 72 THR CA C 67 63.000 61.420 1.580 1
1 714 . 1 1 1 A 72 72 THR CB C 67 69.480 70.551 -1.071 1
1 716 . 1 1 1 A 72 72 THR N N 67 119.650 115.190 4.460 1
1 717 . 1 1 1 A 73 73 PHE H H 68 8.020 7.678 0.342 1
1 718 . 1 1 1 A 73 73 PHE HA H 68 5.040 5.160 -0.120 1
1 721 . 1 1 1 A 73 73 PHE CA C 68 59.160 56.313 2.847 1
1 722 . 1 1 1 A 73 73 PHE CB C 68 42.350 43.170 -0.820 1
1 723 . 1 1 1 A 73 73 PHE N N 68 117.990 119.576 -1.586 1
1 724 . 1 1 1 A 74 74 LEU H H 69 8.650 8.514 0.136 1
1 725 . 1 1 1 A 74 74 LEU HA H 69 5.380 5.220 0.160 1
1 735 . 1 1 1 A 74 74 LEU CA C 69 54.260 53.711 0.549 1
1 736 . 1 1 1 A 74 74 LEU CB C 69 46.950 46.836 0.114 1
1 739 . 1 1 1 A 74 74 LEU N N 69 123.260 121.125 2.135 1
1 740 . 1 1 1 A 75 75 ARG H H 70 9.320 8.770 0.550 1
1 741 . 1 1 1 A 75 75 ARG HA H 70 5.560 4.909 0.651 1
1 748 . 1 1 1 A 75 75 ARG CA C 70 55.220 54.971 0.249 1
1 749 . 1 1 1 A 75 75 ARG CB C 70 34.900 33.378 1.522 1
1 752 . 1 1 1 A 75 75 ARG N N 70 122.780 120.933 1.847 1
1 753 . 1 1 1 A 76 76 ILE H H 71 9.630 8.851 0.779 1
1 754 . 1 1 1 A 76 76 ILE HA H 71 4.650 4.922 -0.272 1
1 764 . 1 1 1 A 76 76 ILE CA C 71 60.420 60.161 0.259 1
1 765 . 1 1 1 A 76 76 ILE CB C 71 40.680 40.801 -0.121 1
1 769 . 1 1 1 A 76 76 ILE N N 71 125.040 124.740 0.300 1
1 770 . 1 1 1 A 77 77 ARG H H 72 9.300 8.880 0.420 1
1 771 . 1 1 1 A 77 77 ARG HA H 72 4.900 4.950 -0.050 1
1 778 . 1 1 1 A 77 77 ARG CA C 72 55.860 54.799 1.061 1
1 779 . 1 1 1 A 77 77 ARG CB C 72 31.980 32.895 -0.915 1
1 782 . 1 1 1 A 77 77 ARG N N 72 129.660 127.597 2.063 1
1 783 . 1 1 1 A 78 78 SER H H 73 9.250 8.758 0.492 1
1 784 . 1 1 1 A 78 78 SER HA H 73 5.480 4.850 0.630 1
1 787 . 1 1 1 A 78 78 SER CA C 73 57.010 57.093 -0.083 1
1 788 . 1 1 1 A 78 78 SER CB C 73 66.870 66.806 0.064 1
1 789 . 1 1 1 A 78 78 SER N N 73 124.940 115.990 8.950 1
1 790 . 1 1 1 A 79 79 LYS H H 74 8.260 8.873 -0.613 1
1 791 . 1 1 1 A 79 79 LYS HA H 74 4.150 4.088 0.062 1
1 800 . 1 1 1 A 79 79 LYS CA C 74 59.480 58.864 0.616 1
1 801 . 1 1 1 A 79 79 LYS CB C 74 32.510 32.497 0.013 1
1 805 . 1 1 1 A 79 79 LYS N N 74 118.560 122.312 -3.752 1
1 806 . 1 1 1 A 80 80 LYS H H 75 7.940 7.806 0.134 1
1 807 . 1 1 1 A 80 80 LYS HA H 75 4.380 4.044 0.336 1
1 816 . 1 1 1 A 80 80 LYS CA C 75 56.870 58.536 -1.666 1
1 817 . 1 1 1 A 80 80 LYS CB C 75 35.370 32.731 2.639 1
1 821 . 1 1 1 A 80 80 LYS N N 75 113.130 118.794 -5.664 1
1 822 . 1 1 1 A 81 81 ASN H H 76 7.760 7.676 0.084 1
1 823 . 1 1 1 A 81 81 ASN HA H 76 4.700 4.865 -0.165 1
1 826 . 1 1 1 A 81 81 ASN CA C 76 52.760 52.258 0.502 1
1 827 . 1 1 1 A 81 81 ASN CB C 76 39.750 38.803 0.947 1
1 828 . 1 1 1 A 81 81 ASN N N 76 113.220 112.579 0.641 1
1 829 . 1 1 1 A 82 82 GLU H H 77 9.090 8.803 0.287 1
1 830 . 1 1 1 A 82 82 GLU HA H 77 5.280 5.139 0.141 1
1 835 . 1 1 1 A 82 82 GLU CA C 77 55.370 54.483 0.887 1
1 836 . 1 1 1 A 82 82 GLU CB C 77 33.820 34.228 -0.408 1
1 838 . 1 1 1 A 82 82 GLU N N 77 118.660 115.116 3.544 1
1 839 . 1 1 1 A 83 83 ILE H H 78 9.100 8.767 0.333 1
1 840 . 1 1 1 A 83 83 ILE HA H 78 5.060 5.148 -0.088 1
1 850 . 1 1 1 A 83 83 ILE CA C 78 60.000 60.509 -0.509 1
1 851 . 1 1 1 A 83 83 ILE CB C 78 41.160 41.160 0.000 1
1 854 . 1 1 1 A 83 83 ILE N N 78 124.970 121.673 3.297 1
1 855 . 1 1 1 A 84 84 MET H H 79 9.460 8.982 0.478 1
1 856 . 1 1 1 A 84 84 MET HA H 79 5.350 4.916 0.434 1
1 861 . 1 1 1 A 84 84 MET CA C 79 53.970 54.999 -1.029 1
1 862 . 1 1 1 A 84 84 MET CB C 79 35.260 34.364 0.896 1
1 864 . 1 1 1 A 84 84 MET N N 79 127.640 130.411 -2.771 1
1 865 . 1 1 1 A 85 85 VAL H H 80 8.980 8.424 0.556 1
1 866 . 1 1 1 A 85 85 VAL HA H 80 5.380 5.045 0.335 1
1 874 . 1 1 1 A 85 85 VAL CA C 80 60.260 59.313 0.947 1
1 875 . 1 1 1 A 85 85 VAL CB C 80 34.430 36.642 -2.212 1
1 878 . 1 1 1 A 85 85 VAL N N 80 123.110 119.432 3.678 1
1 879 . 1 1 1 A 86 86 ALA H H 81 8.970 8.504 0.466 1
1 880 . 1 1 1 A 86 86 ALA HA H 81 5.290 5.065 0.225 1
1 884 . 1 1 1 A 86 86 ALA CA C 81 48.430 51.002 -2.572 1
1 885 . 1 1 1 A 86 86 ALA CB C 81 21.600 20.892 0.708 1
1 886 . 1 1 1 A 86 86 ALA N N 81 129.120 124.592 4.528 1
1 887 . 1 1 1 A 87 87 PRO HA H 82 4.670 5.197 -0.527 1
1 894 . 1 1 1 A 87 87 PRO CA C 82 62.380 62.440 -0.060 1
1 895 . 1 1 1 A 87 87 PRO CB C 82 32.730 32.067 0.663 1
1 898 . 1 1 1 A 88 88 ASP H H 83 8.240 8.749 -0.509 1
1 899 . 1 1 1 A 88 88 ASP HA H 83 4.630 4.834 -0.204 1
1 902 . 1 1 1 A 88 88 ASP CA C 83 53.720 53.038 0.682 1
1 903 . 1 1 1 A 88 88 ASP CB C 83 43.940 42.907 1.033 1
1 904 . 1 1 1 A 88 88 ASP N N 83 124.690 123.100 1.590 1
1 905 . 1 1 1 A 89 89 LYS H H 84 9.080 8.607 0.473 1
1 906 . 1 1 1 A 89 89 LYS HA H 84 3.840 3.974 -0.134 1
1 915 . 1 1 1 A 89 89 LYS CA C 84 58.980 59.962 -0.982 1
1 916 . 1 1 1 A 89 89 LYS CB C 84 30.990 32.372 -1.382 1
1 919 . 1 1 1 A 89 89 LYS N N 84 122.250 121.211 1.039 1
1 920 . 1 1 1 A 90 90 ASP H H 85 8.370 8.199 0.171 1
1 921 . 1 1 1 A 90 90 ASP HA H 85 4.660 4.673 -0.013 1
1 924 . 1 1 1 A 90 90 ASP CA C 85 54.470 53.909 0.561 1
1 925 . 1 1 1 A 90 90 ASP CB C 85 41.230 42.389 -1.159 1
1 926 . 1 1 1 A 90 90 ASP N N 85 118.230 115.245 2.985 1
1 927 . 1 1 1 A 91 91 TYR H H 86 7.440 7.614 -0.174 1
1 928 . 1 1 1 A 91 91 TYR HA H 86 5.120 4.313 0.807 1
1 931 . 1 1 1 A 91 91 TYR CA C 86 55.410 55.333 0.077 1
1 932 . 1 1 1 A 91 91 TYR CB C 86 40.950 42.504 -1.554 1
1 933 . 1 1 1 A 91 91 TYR N N 86 115.190 118.428 -3.238 1
1 934 . 1 1 1 A 92 92 PHE H H 87 9.340 8.447 0.893 1
1 935 . 1 1 1 A 92 92 PHE HA H 87 5.110 5.127 -0.017 1
1 938 . 1 1 1 A 92 92 PHE CA C 87 56.520 56.297 0.223 1
1 939 . 1 1 1 A 92 92 PHE CB C 87 41.610 43.532 -1.922 1
1 940 . 1 1 1 A 92 92 PHE N N 87 115.360 118.297 -2.937 1
1 941 . 1 1 1 A 93 93 LEU H H 88 8.610 8.821 -0.211 1
1 942 . 1 1 1 A 93 93 LEU HA H 88 4.960 5.660 -0.700 1
1 949 . 1 1 1 A 93 93 LEU CA C 88 54.250 53.448 0.802 1
1 950 . 1 1 1 A 93 93 LEU CB C 88 44.780 45.353 -0.573 1
1 953 . 1 1 1 A 93 93 LEU N N 88 124.340 121.461 2.879 1
1 954 . 1 1 1 A 94 94 ILE H H 89 9.350 8.402 0.948 1
1 955 . 1 1 1 A 94 94 ILE HA H 89 4.960 4.764 0.196 1
1 965 . 1 1 1 A 94 94 ILE CA C 89 60.480 59.741 0.739 1
1 966 . 1 1 1 A 94 94 ILE CB C 89 39.520 42.343 -2.823 1
1 969 . 1 1 1 A 94 94 ILE N N 89 125.220 120.892 4.328 1
1 970 . 1 1 1 A 95 95 VAL H H 90 9.280 8.301 0.979 1
1 971 . 1 1 1 A 95 95 VAL HA H 90 4.680 4.652 0.028 1
1 976 . 1 1 1 A 95 95 VAL CA C 90 61.340 61.738 -0.398 1
1 977 . 1 1 1 A 95 95 VAL CB C 90 34.840 33.970 0.870 1
1 979 . 1 1 1 A 95 95 VAL N N 90 126.700 125.591 1.109 1
1 980 . 1 1 1 A 96 96 ILE H H 91 8.780 8.664 0.116 1
1 981 . 1 1 1 A 96 96 ILE HA H 91 4.750 4.489 0.261 1
1 991 . 1 1 1 A 96 96 ILE CA C 91 61.050 61.261 -0.211 1
1 992 . 1 1 1 A 96 96 ILE CB C 91 39.100 36.414 2.686 1
1 996 . 1 1 1 A 96 96 ILE N N 91 127.750 128.723 -0.973 1
1 997 . 1 1 1 A 97 97 GLN H H 92 9.570 8.691 0.879 1
1 998 . 1 1 1 A 97 97 GLN HA H 92 5.320 5.089 0.231 1
1 1003 . 1 1 1 A 97 97 GLN CA C 92 53.820 53.960 -0.140 1
1 1004 . 1 1 1 A 97 97 GLN CB C 92 33.420 31.756 1.664 1
1 1006 . 1 1 1 A 97 97 GLN N N 92 125.770 126.332 -0.562 1
1 1007 . 1 1 1 A 98 98 ASN H H 93 8.830 8.732 0.098 1
1 1008 . 1 1 1 A 98 98 ASN HA H 93 4.920 5.185 -0.265 1
1 1011 . 1 1 1 A 98 98 ASN CA C 93 51.600 49.858 1.742 1
1 1012 . 1 1 1 A 98 98 ASN CB C 93 37.360 39.500 -2.140 1
1 1013 . 1 1 1 A 98 98 ASN N N 93 120.850 119.937 0.913 1
1 1014 . 1 1 1 A 99 99 PRO HA H 94 4.520 4.455 0.065 1
1 1021 . 1 1 1 A 99 99 PRO CA C 94 63.420 62.601 0.819 1
1 1022 . 1 1 1 A 99 99 PRO CB C 94 31.980 32.514 -0.534 1
1 1025 . 1 1 1 A 100 100 THR H H 95 8.380 8.433 -0.053 1
1 1026 . 1 1 1 A 100 100 THR HA H 95 4.310 3.905 0.405 1
1 1031 . 1 1 1 A 100 100 THR CA C 95 62.130 62.485 -0.355 1
1 1032 . 1 1 1 A 100 100 THR CB C 95 70.210 67.012 3.198 1
1 1034 . 1 1 1 A 100 100 THR N N 95 115.690 112.984 2.706 1
stop_
loop_
_SPARTA_output.Data_ID
_SPARTA_output.Assigned_chem_shift_list_ID
_SPARTA_output.Conformer_ID
_SPARTA_output.Entity_ID
_SPARTA_output.Data_type
_SPARTA_output.Data_atom
_SPARTA_output.Data_num_shifts
_SPARTA_output.Data_value
_SPARTA_output.Entity_delta_chem_shifts_ID
1 1 1 1 "RMS(OBS, PRED)" C 0 0.000 1
2 1 1 1 "RMS(OBS, PRED)" CA 93 1.288 1
3 1 1 1 "RMS(OBS, PRED)" CB 90 1.233 1
4 1 1 1 "RMS(OBS, PRED)" H 88 0.494 1
5 1 1 1 "RMS(OBS, PRED)" HA 96 0.282 1
6 1 1 1 "RMS(OBS, PRED)" N 88 2.777 1
stop_
save_
save_delta_chem_shifts_average
_Entity_delta_chem_shifts.Sf_category delta_chem_shifts
_Entity_delta_chem_shifts.Sf_framecode delta_chem_shifts_average
_Entity_delta_chem_shifts.Conformer_type "average"
_Entity_delta_chem_shifts.ID 2
_Entity_delta_chem_shifts.Details
;
This saveframe contains the averaged SPARTA chemical shift over all the models used.
;
loop_
_Delta_CS.Assigned_chem_shift_list_ID
_Delta_CS.Atom_chem_shift_ID
_Delta_CS.Assembly_atom_ID
_Delta_CS.Entity_assembly_ID
_Delta_CS.Entity_ID
_Delta_CS.PDB_asym_ID
_Delta_CS.Comp_index_ID
_Delta_CS.Seq_ID
_Delta_CS.Comp_ID
_Delta_CS.Atom_ID
_Delta_CS.Atom_type
_Delta_CS.Auth_seq_ID
_Delta_CS.Original_CS_value
_Delta_CS.Sparta_CS_value
_Delta_CS.Delta_CS_value
_Delta_CS.Entity_delta_chem_shifts_ID
1 11 . 1 1 A 7 7 ALA H H 2 8.220 8.155 0.065 2
1 12 . 1 1 A 7 7 ALA HA H 2 4.160 3.872 0.288 2
1 16 . 1 1 A 7 7 ALA CA C 2 55.160 55.422 -0.262 2
1 17 . 1 1 A 7 7 ALA CB C 2 18.290 18.198 0.092 2
1 18 . 1 1 A 7 7 ALA N N 2 122.750 121.751 0.999 2
1 19 . 1 1 A 8 8 GLU H H 3 8.060 8.113 -0.053 2
1 20 . 1 1 A 8 8 GLU HA H 3 4.200 4.031 0.169 2
1 25 . 1 1 A 8 8 GLU CA C 3 58.910 59.401 -0.491 2
1 26 . 1 1 A 8 8 GLU CB C 3 29.470 29.506 -0.036 2
1 28 . 1 1 A 8 8 GLU N N 3 118.360 118.548 -0.188 2
1 29 . 1 1 A 9 9 VAL H H 4 7.930 7.840 0.090 2
1 30 . 1 1 A 9 9 VAL HA H 4 3.660 3.574 0.086 2
1 38 . 1 1 A 9 9 VAL CA C 4 66.120 66.557 -0.437 2
1 39 . 1 1 A 9 9 VAL CB C 4 31.540 31.549 -0.009 2
1 42 . 1 1 A 9 9 VAL N N 4 121.490 120.829 0.661 2
1 43 . 1 1 A 10 10 GLU H H 5 8.290 8.613 -0.323 2
1 44 . 1 1 A 10 10 GLU HA H 5 3.910 4.011 -0.101 2
1 49 . 1 1 A 10 10 GLU CA C 5 60.040 59.603 0.437 2
1 50 . 1 1 A 10 10 GLU CB C 5 29.220 29.324 -0.104 2
1 52 . 1 1 A 10 10 GLU N N 5 119.160 119.587 -0.427 2
1 53 . 1 1 A 11 11 GLU H H 6 7.920 7.816 0.104 2
1 54 . 1 1 A 11 11 GLU HA H 6 4.080 4.254 -0.174 2
1 59 . 1 1 A 11 11 GLU CA C 6 59.230 58.747 0.483 2
1 60 . 1 1 A 11 11 GLU CB C 6 29.220 30.215 -0.995 2
1 62 . 1 1 A 11 11 GLU N N 6 119.620 118.419 1.201 2
1 63 . 1 1 A 12 12 THR H H 7 8.220 7.965 0.255 2
1 64 . 1 1 A 12 12 THR HA H 7 3.890 4.189 -0.299 2
1 69 . 1 1 A 12 12 THR CA C 7 66.970 64.677 2.293 2
1 70 . 1 1 A 12 12 THR CB C 7 68.290 68.119 0.171 2
1 72 . 1 1 A 12 12 THR N N 7 119.440 119.039 0.401 2
1 73 . 1 1 A 13 13 LEU H H 8 8.380 7.667 0.713 2
1 74 . 1 1 A 13 13 LEU HA H 8 3.810 4.375 -0.565 2
1 84 . 1 1 A 13 13 LEU CA C 8 59.320 57.117 2.203 2
1 85 . 1 1 A 13 13 LEU CB C 8 41.270 42.444 -1.174 2
1 89 . 1 1 A 13 13 LEU N N 8 121.880 121.286 0.594 2
1 90 . 1 1 A 14 14 LYS H H 9 7.780 8.190 -0.410 2
1 91 . 1 1 A 14 14 LYS HA H 9 3.860 3.879 -0.019 2
1 100 . 1 1 A 14 14 LYS CA C 9 59.600 59.799 -0.199 2
1 101 . 1 1 A 14 14 LYS CB C 9 32.410 32.264 0.146 2
1 105 . 1 1 A 14 14 LYS N N 9 118.190 118.328 -0.138 2
1 106 . 1 1 A 15 15 ARG H H 10 7.860 7.458 0.402 2
1 107 . 1 1 A 15 15 ARG HA H 10 4.120 4.062 0.058 2
1 114 . 1 1 A 15 15 ARG CA C 10 59.210 59.027 0.183 2
1 115 . 1 1 A 15 15 ARG CB C 10 30.110 29.973 0.137 2
1 118 . 1 1 A 15 15 ARG N N 10 119.330 120.199 -0.869 2
1 119 . 1 1 A 16 16 LEU H H 11 8.270 8.154 0.116 2
1 120 . 1 1 A 16 16 LEU HA H 11 4.130 3.927 0.203 2
1 127 . 1 1 A 16 16 LEU CA C 11 57.540 58.050 -0.510 2
1 128 . 1 1 A 16 16 LEU CB C 11 43.070 41.169 1.901 2
1 131 . 1 1 A 16 16 LEU N N 11 120.100 119.870 0.230 2
1 132 . 1 1 A 17 17 GLN H H 12 8.250 8.552 -0.302 2
1 133 . 1 1 A 17 17 GLN HA H 12 4.000 4.014 -0.014 2
1 138 . 1 1 A 17 17 GLN CA C 12 58.220 59.138 -0.918 2
1 139 . 1 1 A 17 17 GLN CB C 12 28.680 28.075 0.605 2
1 141 . 1 1 A 17 17 GLN N N 12 116.060 118.134 -2.074 2
1 142 . 1 1 A 18 18 SER H H 13 7.410 7.902 -0.492 2
1 143 . 1 1 A 18 18 SER HA H 13 4.500 4.262 0.238 2
1 146 . 1 1 A 18 18 SER CA C 13 58.600 61.239 -2.639 2
1 147 . 1 1 A 18 18 SER CB C 13 64.030 62.724 1.306 2
1 148 . 1 1 A 18 18 SER N N 13 111.630 114.738 -3.108 2
1 149 . 1 1 A 19 19 GLN H H 14 7.540 7.728 -0.188 2
1 150 . 1 1 A 19 19 GLN HA H 14 4.300 4.352 -0.052 2
1 155 . 1 1 A 19 19 GLN CA C 14 55.720 56.527 -0.807 2
1 156 . 1 1 A 19 19 GLN CB C 14 29.100 29.439 -0.339 2
1 158 . 1 1 A 19 19 GLN N N 14 122.710 120.022 2.688 2
1 159 . 1 1 A 20 20 LYS H H 15 8.630 8.408 0.222 2
1 160 . 1 1 A 20 20 LYS HA H 15 4.150 4.465 -0.315 2
1 169 . 1 1 A 20 20 LYS CA C 15 57.770 56.224 1.546 2
1 170 . 1 1 A 20 20 LYS CB C 15 32.350 33.759 -1.409 2
1 173 . 1 1 A 20 20 LYS N N 15 125.420 122.135 3.285 2
1 174 . 1 1 A 21 21 GLY H H 16 8.890 8.970 -0.080 2
1 175 . 1 1 A 21 21 GLY HA2 H 16 4.290 3.957 0.333 2
1 176 . 1 1 A 21 21 GLY HA3 H 16 3.810 3.959 -0.149 2
1 177 . 1 1 A 21 21 GLY CA C 16 45.740 45.065 0.675 2
1 178 . 1 1 A 21 21 GLY N N 16 112.010 113.878 -1.868 2
1 179 . 1 1 A 22 22 VAL H H 17 7.590 7.768 -0.178 2
1 180 . 1 1 A 22 22 VAL HA H 17 3.870 3.933 -0.063 2
1 188 . 1 1 A 22 22 VAL CA C 17 64.930 62.906 2.024 2
1 189 . 1 1 A 22 22 VAL CB C 17 31.860 32.691 -0.831 2
1 192 . 1 1 A 22 22 VAL N N 17 121.030 121.345 -0.315 2
1 193 . 1 1 A 23 23 GLN H H 18 9.610 9.048 0.562 2
1 194 . 1 1 A 23 23 GLN HA H 18 4.430 4.373 0.057 2
1 199 . 1 1 A 23 23 GLN CA C 18 56.240 56.727 -0.487 2
1 200 . 1 1 A 23 23 GLN CB C 18 29.820 30.555 -0.735 2
1 202 . 1 1 A 23 23 GLN N N 18 128.310 129.837 -1.527 2
1 203 . 1 1 A 24 24 GLY H H 19 7.820 7.459 0.361 2
1 204 . 1 1 A 24 24 GLY HA2 H 19 4.060 4.024 0.036 2
1 205 . 1 1 A 24 24 GLY HA3 H 19 4.060 4.036 0.024 2
1 206 . 1 1 A 24 24 GLY CA C 19 45.800 45.184 0.616 2
1 207 . 1 1 A 24 24 GLY N N 19 106.230 106.089 0.141 2
1 208 . 1 1 A 25 25 ILE H H 20 8.150 8.189 -0.039 2
1 209 . 1 1 A 25 25 ILE HA H 20 5.140 5.471 -0.331 2
1 219 . 1 1 A 25 25 ILE CA C 20 60.550 59.658 0.892 2
1 220 . 1 1 A 25 25 ILE CB C 20 42.510 42.245 0.265 2
1 224 . 1 1 A 25 25 ILE N N 20 119.880 120.342 -0.462 2
1 225 . 1 1 A 26 26 ILE H H 21 9.280 8.521 0.759 2
1 226 . 1 1 A 26 26 ILE HA H 21 4.710 4.979 -0.269 2
1 236 . 1 1 A 26 26 ILE CA C 21 60.430 59.543 0.887 2
1 237 . 1 1 A 26 26 ILE CB C 21 43.090 41.654 1.436 2
1 241 . 1 1 A 26 26 ILE N N 21 124.680 125.684 -1.004 2
1 242 . 1 1 A 27 27 VAL H H 22 8.990 8.662 0.328 2
1 243 . 1 1 A 27 27 VAL HA H 22 4.950 4.957 -0.007 2
1 251 . 1 1 A 27 27 VAL CA C 22 61.280 61.374 -0.094 2
1 252 . 1 1 A 27 27 VAL CB C 22 33.130 33.595 -0.465 2
1 255 . 1 1 A 27 27 VAL N N 22 126.390 126.922 -0.532 2
1 256 . 1 1 A 28 28 VAL H H 23 8.930 8.862 0.068 2
1 257 . 1 1 A 28 28 VAL HA H 23 5.030 5.006 0.024 2
1 265 . 1 1 A 28 28 VAL CA C 23 59.060 59.810 -0.750 2
1 266 . 1 1 A 28 28 VAL CB C 23 34.260 34.723 -0.463 2
1 269 . 1 1 A 28 28 VAL N N 23 124.320 122.438 1.882 2
1 270 . 1 1 A 29 29 ASN H H 24 8.460 8.381 0.079 2
1 271 . 1 1 A 29 29 ASN HA H 24 5.160 4.674 0.486 2
1 274 . 1 1 A 29 29 ASN CA C 24 51.610 50.934 0.676 2
1 275 . 1 1 A 29 29 ASN CB C 24 38.450 40.633 -2.183 2
1 276 . 1 1 A 29 29 ASN N N 24 121.540 120.284 1.256 2
1 277 . 1 1 A 30 30 THR H H 25 7.800 8.378 -0.578 2
1 278 . 1 1 A 30 30 THR HA H 25 4.090 4.238 -0.148 2
1 283 . 1 1 A 30 30 THR CA C 25 65.320 65.405 -0.085 2
1 284 . 1 1 A 30 30 THR CB C 25 68.680 68.297 0.383 2
1 286 . 1 1 A 30 30 THR N N 25 108.660 114.407 -5.747 2
1 287 . 1 1 A 31 31 GLU H H 26 7.590 7.985 -0.395 2
1 288 . 1 1 A 31 31 GLU HA H 26 4.450 4.199 0.251 2
1 293 . 1 1 A 31 31 GLU CA C 26 56.180 58.203 -2.023 2
1 294 . 1 1 A 31 31 GLU CB C 26 29.900 30.108 -0.208 2
1 296 . 1 1 A 31 31 GLU N N 26 119.030 121.861 -2.831 2
1 297 . 1 1 A 32 32 GLY H H 27 7.920 7.943 -0.023 2
1 298 . 1 1 A 32 32 GLY HA2 H 27 2.890 3.220 -0.330 2
1 299 . 1 1 A 32 32 GLY HA3 H 27 3.450 3.691 -0.241 2
1 300 . 1 1 A 32 32 GLY CA C 27 44.970 44.635 0.335 2
1 301 . 1 1 A 32 32 GLY N N 27 108.060 107.506 0.554 2
1 302 . 1 1 A 33 33 ILE H H 28 7.690 7.761 -0.071 2
1 303 . 1 1 A 33 33 ILE HA H 28 4.320 4.389 -0.069 2
1 313 . 1 1 A 33 33 ILE CA C 28 57.170 57.719 -0.549 2
1 314 . 1 1 A 33 33 ILE CB C 28 38.170 38.996 -0.826 2
1 318 . 1 1 A 33 33 ILE N N 28 122.510 122.390 0.120 2
1 319 . 1 1 A 34 34 PRO HA H 29 4.770 4.710 0.060 2
1 326 . 1 1 A 34 34 PRO CA C 29 62.520 62.502 0.018 2
1 327 . 1 1 A 34 34 PRO CB C 29 31.150 31.818 -0.668 2
1 330 . 1 1 A 35 35 ILE H H 30 9.060 8.520 0.540 2
1 331 . 1 1 A 35 35 ILE HA H 30 4.260 4.088 0.172 2
1 341 . 1 1 A 35 35 ILE CA C 30 61.370 63.704 -2.334 2
1 342 . 1 1 A 35 35 ILE CB C 30 39.210 38.844 0.366 2
1 346 . 1 1 A 35 35 ILE N N 30 123.780 119.481 4.299 2
1 347 . 1 1 A 36 36 LYS H H 31 7.510 7.635 -0.125 2
1 348 . 1 1 A 36 36 LYS HA H 31 4.550 4.809 -0.259 2
1 357 . 1 1 A 36 36 LYS CA C 31 55.150 54.596 0.554 2
1 358 . 1 1 A 36 36 LYS CB C 31 36.570 34.478 2.092 2
1 361 . 1 1 A 36 36 LYS N N 31 118.270 119.289 -1.019 2
1 362 . 1 1 A 37 37 SER H H 32 8.610 8.846 -0.236 2
1 363 . 1 1 A 37 37 SER HA H 32 5.490 5.389 0.101 2
1 366 . 1 1 A 37 37 SER CA C 32 55.850 57.549 -1.699 2
1 367 . 1 1 A 37 37 SER CB C 32 64.990 64.924 0.066 2
1 368 . 1 1 A 37 37 SER N N 32 115.640 115.531 0.109 2
1 369 . 1 1 A 38 38 THR H H 33 8.700 8.908 -0.208 2
1 370 . 1 1 A 38 38 THR HA H 33 4.680 4.445 0.235 2
1 375 . 1 1 A 38 38 THR CA C 33 61.790 61.004 0.786 2
1 376 . 1 1 A 38 38 THR CB C 33 68.690 66.412 2.278 2
1 378 . 1 1 A 38 38 THR N N 33 115.940 121.474 -5.534 2
1 379 . 1 1 A 39 39 MET H H 34 8.650 7.294 1.356 2
1 380 . 1 1 A 39 39 MET HA H 34 4.800 4.996 -0.196 2
1 385 . 1 1 A 39 39 MET CA C 34 54.330 54.209 0.121 2
1 386 . 1 1 A 39 39 MET CB C 34 35.560 37.077 -1.517 2
1 388 . 1 1 A 39 39 MET N N 34 121.930 121.276 0.654 2
1 389 . 1 1 A 40 40 ASP H H 35 8.600 9.056 -0.456 2
1 390 . 1 1 A 40 40 ASP HA H 35 4.520 4.371 0.149 2
1 393 . 1 1 A 40 40 ASP CA C 35 53.620 57.425 -3.805 2
1 394 . 1 1 A 40 40 ASP CB C 35 40.820 40.617 0.203 2
1 395 . 1 1 A 40 40 ASP N N 35 118.920 120.767 -1.847 2
1 396 . 1 1 A 42 42 PRO HA H 37 4.350 4.390 -0.040 2
1 403 . 1 1 A 42 42 PRO CA C 37 66.490 64.146 2.344 2
1 404 . 1 1 A 42 42 PRO CB C 37 30.790 32.141 -1.351 2
1 407 . 1 1 A 43 43 THR H H 38 8.100 7.723 0.377 2
1 408 . 1 1 A 43 43 THR HA H 38 4.020 3.820 0.200 2
1 413 . 1 1 A 43 43 THR CA C 38 67.090 65.275 1.815 2
1 414 . 1 1 A 43 43 THR CB C 38 67.990 68.690 -0.700 2
1 416 . 1 1 A 43 43 THR N N 38 116.140 112.197 3.943 2
1 417 . 1 1 A 44 44 THR H H 39 8.420 8.052 0.368 2
1 418 . 1 1 A 44 44 THR HA H 39 3.820 4.002 -0.182 2
1 423 . 1 1 A 44 44 THR CA C 39 67.950 66.023 1.927 2
1 424 . 1 1 A 44 44 THR CB C 39 68.580 68.347 0.233 2
1 426 . 1 1 A 44 44 THR N N 39 119.120 117.923 1.197 2
1 427 . 1 1 A 45 45 THR H H 40 8.440 8.139 0.301 2
1 428 . 1 1 A 45 45 THR HA H 40 3.870 3.907 -0.037 2
1 433 . 1 1 A 45 45 THR CA C 40 66.860 67.313 -0.453 2
1 434 . 1 1 A 45 45 THR CB C 40 68.880 68.265 0.615 2
1 435 . 1 1 A 45 45 THR N N 40 116.580 118.006 -1.426 2
1 436 . 1 1 A 46 46 GLN H H 41 7.770 7.726 0.044 2
1 437 . 1 1 A 46 46 GLN HA H 41 4.160 3.915 0.245 2
1 442 . 1 1 A 46 46 GLN CA C 41 59.350 58.829 0.521 2
1 443 . 1 1 A 46 46 GLN CB C 41 28.940 28.793 0.147 2
1 445 . 1 1 A 46 46 GLN N N 41 122.140 120.225 1.915 2
1 446 . 1 1 A 47 47 TYR H H 42 8.400 7.763 0.637 2
1 447 . 1 1 A 47 47 TYR HA H 42 4.060 4.322 -0.262 2
1 450 . 1 1 A 47 47 TYR CA C 42 63.120 61.176 1.944 2
1 451 . 1 1 A 47 47 TYR CB C 42 39.490 37.270 2.220 2
1 452 . 1 1 A 47 47 TYR N N 42 116.190 119.666 -3.476 2
1 453 . 1 1 A 48 48 ALA H H 43 8.960 8.015 0.945 2
1 454 . 1 1 A 48 48 ALA HA H 43 3.930 4.305 -0.375 2
1 458 . 1 1 A 48 48 ALA CA C 43 56.640 54.519 2.121 2
1 459 . 1 1 A 48 48 ALA CB C 43 18.570 18.438 0.132 2
1 460 . 1 1 A 48 48 ALA N N 43 120.060 122.741 -2.681 2
1 461 . 1 1 A 49 49 SER H H 44 7.920 7.748 0.172 2
1 462 . 1 1 A 49 49 SER HA H 44 4.410 4.514 -0.104 2
1 465 . 1 1 A 49 49 SER CA C 44 61.280 58.787 2.493 2
1 466 . 1 1 A 49 49 SER CB C 44 62.900 63.923 -1.023 2
1 467 . 1 1 A 49 49 SER N N 44 110.900 113.276 -2.376 2
1 468 . 1 1 A 50 50 LEU H H 45 7.950 7.447 0.503 2
1 469 . 1 1 A 50 50 LEU HA H 45 4.280 4.608 -0.328 2
1 479 . 1 1 A 50 50 LEU CA C 45 57.660 56.497 1.163 2
1 480 . 1 1 A 50 50 LEU CB C 45 42.670 43.181 -0.511 2
1 484 . 1 1 A 50 50 LEU N N 45 121.500 121.148 0.352 2
1 485 . 1 1 A 51 51 MET H H 46 8.870 8.629 0.241 2
1 486 . 1 1 A 51 51 MET HA H 46 4.730 4.166 0.564 2
1 491 . 1 1 A 51 51 MET CA C 46 55.990 58.481 -2.491 2
1 492 . 1 1 A 51 51 MET CB C 46 30.900 31.853 -0.953 2
1 494 . 1 1 A 51 51 MET N N 46 115.140 117.827 -2.687 2
1 495 . 1 1 A 52 52 HIS H H 47 8.560 7.925 0.635 2
1 496 . 1 1 A 52 52 HIS HA H 47 4.200 4.225 -0.025 2
1 499 . 1 1 A 52 52 HIS CA C 47 61.090 59.510 1.580 2
1 500 . 1 1 A 52 52 HIS CB C 47 31.640 29.991 1.649 2
1 501 . 1 1 A 52 52 HIS N N 47 121.020 120.824 0.196 2
1 502 . 1 1 A 53 53 SER H H 48 7.590 8.210 -0.620 2
1 503 . 1 1 A 53 53 SER HA H 48 3.990 3.962 0.028 2
1 506 . 1 1 A 53 53 SER CA C 48 61.270 61.369 -0.099 2
1 507 . 1 1 A 53 53 SER CB C 48 62.780 62.320 0.460 2
1 508 . 1 1 A 53 53 SER N N 48 110.350 113.519 -3.169 2
1 509 . 1 1 A 54 54 PHE H H 49 7.810 8.078 -0.268 2
1 510 . 1 1 A 54 54 PHE HA H 49 4.220 4.096 0.124 2
1 513 . 1 1 A 54 54 PHE CA C 49 60.790 61.583 -0.793 2
1 514 . 1 1 A 54 54 PHE CB C 49 39.480 39.231 0.249 2
1 515 . 1 1 A 54 54 PHE N N 49 121.310 123.812 -2.502 2
1 516 . 1 1 A 55 55 ILE H H 50 8.830 8.503 0.327 2
1 517 . 1 1 A 55 55 ILE HA H 50 3.300 3.741 -0.441 2
1 527 . 1 1 A 55 55 ILE CA C 50 65.130 65.438 -0.308 2
1 528 . 1 1 A 55 55 ILE CB C 50 37.190 37.645 -0.455 2
1 532 . 1 1 A 55 55 ILE N N 50 120.810 119.985 0.825 2
1 533 . 1 1 A 56 56 LEU H H 51 7.650 7.392 0.258 2
1 534 . 1 1 A 56 56 LEU HA H 51 3.870 3.762 0.108 2
1 544 . 1 1 A 56 56 LEU CA C 51 58.360 57.839 0.521 2
1 545 . 1 1 A 56 56 LEU CB C 51 41.090 40.796 0.294 2
1 549 . 1 1 A 56 56 LEU N N 51 119.890 121.781 -1.891 2
1 550 . 1 1 A 57 57 LYS H H 52 7.580 7.621 -0.041 2
1 551 . 1 1 A 57 57 LYS HA H 52 4.250 3.998 0.252 2
1 556 . 1 1 A 57 57 LYS CA C 52 57.600 58.378 -0.778 2
1 557 . 1 1 A 57 57 LYS CB C 52 31.830 31.958 -0.128 2
1 559 . 1 1 A 57 57 LYS N N 52 119.760 117.392 2.368 2
1 560 . 1 1 A 58 58 ALA H H 53 8.870 7.213 1.657 2
1 561 . 1 1 A 58 58 ALA HA H 53 3.560 4.166 -0.606 2
1 565 . 1 1 A 58 58 ALA CA C 53 55.340 54.665 0.675 2
1 566 . 1 1 A 58 58 ALA CB C 53 19.110 19.420 -0.310 2
1 567 . 1 1 A 58 58 ALA N N 53 125.020 122.403 2.617 2
1 568 . 1 1 A 59 59 ARG H H 54 8.580 7.882 0.698 2
1 569 . 1 1 A 59 59 ARG HA H 54 3.780 3.985 -0.205 2
1 576 . 1 1 A 59 59 ARG CA C 54 60.420 58.857 1.563 2
1 577 . 1 1 A 59 59 ARG CB C 54 30.390 29.881 0.509 2
1 580 . 1 1 A 59 59 ARG N N 54 117.440 119.326 -1.886 2
1 581 . 1 1 A 60 60 SER H H 55 8.000 7.434 0.566 2
1 582 . 1 1 A 60 60 SER HA H 55 4.110 4.210 -0.100 2
1 585 . 1 1 A 60 60 SER CA C 55 61.700 62.325 -0.625 2
1 586 . 1 1 A 60 60 SER CB C 55 62.460 63.640 -1.180 2
1 587 . 1 1 A 60 60 SER N N 55 113.760 116.821 -3.061 2
1 588 . 1 1 A 61 61 THR H H 56 7.970 7.552 0.418 2
1 589 . 1 1 A 61 61 THR HA H 56 3.880 3.908 -0.028 2
1 594 . 1 1 A 61 61 THR CA C 56 67.850 66.717 1.133 2
1 595 . 1 1 A 61 61 THR CB C 56 68.670 68.416 0.254 2
1 597 . 1 1 A 61 61 THR N N 56 119.190 117.157 2.033 2
1 598 . 1 1 A 62 62 VAL H H 57 7.650 8.019 -0.369 2
1 599 . 1 1 A 62 62 VAL HA H 57 3.450 3.640 -0.190 2
1 607 . 1 1 A 62 62 VAL CA C 57 66.760 65.382 1.378 2
1 608 . 1 1 A 62 62 VAL CB C 57 31.650 31.495 0.155 2
1 611 . 1 1 A 62 62 VAL N N 57 117.300 120.224 -2.924 2
1 612 . 1 1 A 63 63 ARG H H 58 7.660 7.800 -0.140 2
1 613 . 1 1 A 63 63 ARG HA H 58 4.310 3.911 0.399 2
1 620 . 1 1 A 63 63 ARG CA C 58 57.990 59.890 -1.900 2
1 621 . 1 1 A 63 63 ARG CB C 58 30.300 29.837 0.463 2
1 623 . 1 1 A 63 63 ARG N N 58 118.910 121.302 -2.392 2
1 624 . 1 1 A 64 64 ASP H H 59 8.150 7.987 0.163 2
1 625 . 1 1 A 64 64 ASP HA H 59 4.370 4.301 0.069 2
1 628 . 1 1 A 64 64 ASP CA C 59 56.400 57.306 -0.906 2
1 629 . 1 1 A 64 64 ASP CB C 59 40.760 41.549 -0.789 2
1 630 . 1 1 A 64 64 ASP N N 59 120.200 119.453 0.747 2
1 631 . 1 1 A 65 65 ILE H H 60 7.160 7.243 -0.083 2
1 632 . 1 1 A 65 65 ILE HA H 60 3.580 4.007 -0.427 2
1 642 . 1 1 A 65 65 ILE CA C 60 63.970 63.038 0.932 2
1 643 . 1 1 A 65 65 ILE CB C 60 38.700 38.886 -0.186 2
1 647 . 1 1 A 65 65 ILE N N 60 119.030 117.788 1.242 2
1 648 . 1 1 A 66 66 ASP H H 61 7.430 7.696 -0.266 2
1 649 . 1 1 A 66 66 ASP HA H 61 4.910 4.856 0.054 2
1 652 . 1 1 A 66 66 ASP CA C 61 50.950 52.359 -1.409 2
1 653 . 1 1 A 66 66 ASP CB C 61 42.940 42.491 0.449 2
1 654 . 1 1 A 66 66 ASP N N 61 116.630 119.690 -3.060 2
1 655 . 1 1 A 67 67 PRO HA H 62 4.650 4.421 0.229 2
1 662 . 1 1 A 67 67 PRO CA C 62 64.320 64.251 0.069 2
1 663 . 1 1 A 67 67 PRO CB C 62 32.220 31.773 0.447 2
1 666 . 1 1 A 68 68 GLN H H 63 8.170 8.249 -0.079 2
1 667 . 1 1 A 68 68 GLN HA H 63 4.430 4.199 0.231 2
1 672 . 1 1 A 68 68 GLN CA C 63 55.380 57.140 -1.760 2
1 673 . 1 1 A 68 68 GLN CB C 63 28.660 28.879 -0.219 2
1 675 . 1 1 A 68 68 GLN N N 63 115.860 116.481 -0.621 2
1 676 . 1 1 A 69 69 ASN H H 64 8.230 7.465 0.765 2
1 677 . 1 1 A 69 69 ASN HA H 64 4.910 4.774 0.136 2
1 680 . 1 1 A 69 69 ASN CA C 64 50.150 51.988 -1.838 2
1 681 . 1 1 A 69 69 ASN CB C 64 40.850 36.971 3.879 2
1 682 . 1 1 A 69 69 ASN N N 64 120.720 117.110 3.610 2
1 683 . 1 1 A 70 70 ASP H H 65 7.830 7.621 0.209 2
1 684 . 1 1 A 70 70 ASP HA H 65 4.800 4.571 0.229 2
1 687 . 1 1 A 70 70 ASP CA C 65 53.160 54.328 -1.168 2
1 688 . 1 1 A 70 70 ASP CB C 65 44.350 41.869 2.481 2
1 689 . 1 1 A 70 70 ASP N N 65 115.500 124.765 -9.265 2
1 690 . 1 1 A 71 71 LEU H H 66 8.940 8.416 0.524 2
1 691 . 1 1 A 71 71 LEU HA H 66 4.150 4.646 -0.496 2
1 701 . 1 1 A 71 71 LEU CA C 66 55.690 54.563 1.127 2
1 702 . 1 1 A 71 71 LEU CB C 66 44.850 43.750 1.100 2
1 706 . 1 1 A 71 71 LEU N N 66 123.290 124.043 -0.753 2
1 707 . 1 1 A 72 72 THR H H 67 9.560 8.623 0.937 2
1 708 . 1 1 A 72 72 THR HA H 67 4.590 4.236 0.354 2
1 713 . 1 1 A 72 72 THR CA C 67 63.000 61.420 1.580 2
1 714 . 1 1 A 72 72 THR CB C 67 69.480 70.551 -1.071 2
1 716 . 1 1 A 72 72 THR N N 67 119.650 115.190 4.460 2
1 717 . 1 1 A 73 73 PHE H H 68 8.020 7.678 0.342 2
1 718 . 1 1 A 73 73 PHE HA H 68 5.040 5.160 -0.120 2
1 721 . 1 1 A 73 73 PHE CA C 68 59.160 56.313 2.847 2
1 722 . 1 1 A 73 73 PHE CB C 68 42.350 43.170 -0.820 2
1 723 . 1 1 A 73 73 PHE N N 68 117.990 119.576 -1.586 2
1 724 . 1 1 A 74 74 LEU H H 69 8.650 8.514 0.136 2
1 725 . 1 1 A 74 74 LEU HA H 69 5.380 5.220 0.160 2
1 735 . 1 1 A 74 74 LEU CA C 69 54.260 53.711 0.549 2
1 736 . 1 1 A 74 74 LEU CB C 69 46.950 46.836 0.114 2
1 739 . 1 1 A 74 74 LEU N N 69 123.260 121.125 2.135 2
1 740 . 1 1 A 75 75 ARG H H 70 9.320 8.770 0.550 2
1 741 . 1 1 A 75 75 ARG HA H 70 5.560 4.909 0.651 2
1 748 . 1 1 A 75 75 ARG CA C 70 55.220 54.971 0.249 2
1 749 . 1 1 A 75 75 ARG CB C 70 34.900 33.378 1.522 2
1 752 . 1 1 A 75 75 ARG N N 70 122.780 120.933 1.847 2
1 753 . 1 1 A 76 76 ILE H H 71 9.630 8.851 0.779 2
1 754 . 1 1 A 76 76 ILE HA H 71 4.650 4.922 -0.272 2
1 764 . 1 1 A 76 76 ILE CA C 71 60.420 60.161 0.259 2
1 765 . 1 1 A 76 76 ILE CB C 71 40.680 40.801 -0.121 2
1 769 . 1 1 A 76 76 ILE N N 71 125.040 124.740 0.300 2
1 770 . 1 1 A 77 77 ARG H H 72 9.300 8.880 0.420 2
1 771 . 1 1 A 77 77 ARG HA H 72 4.900 4.950 -0.050 2
1 778 . 1 1 A 77 77 ARG CA C 72 55.860 54.799 1.061 2
1 779 . 1 1 A 77 77 ARG CB C 72 31.980 32.895 -0.915 2
1 782 . 1 1 A 77 77 ARG N N 72 129.660 127.597 2.063 2
1 783 . 1 1 A 78 78 SER H H 73 9.250 8.758 0.492 2
1 784 . 1 1 A 78 78 SER HA H 73 5.480 4.850 0.630 2
1 787 . 1 1 A 78 78 SER CA C 73 57.010 57.093 -0.083 2
1 788 . 1 1 A 78 78 SER CB C 73 66.870 66.806 0.064 2
1 789 . 1 1 A 78 78 SER N N 73 124.940 115.990 8.950 2
1 790 . 1 1 A 79 79 LYS H H 74 8.260 8.873 -0.613 2
1 791 . 1 1 A 79 79 LYS HA H 74 4.150 4.088 0.062 2
1 800 . 1 1 A 79 79 LYS CA C 74 59.480 58.864 0.616 2
1 801 . 1 1 A 79 79 LYS CB C 74 32.510 32.497 0.013 2
1 805 . 1 1 A 79 79 LYS N N 74 118.560 122.312 -3.752 2
1 806 . 1 1 A 80 80 LYS H H 75 7.940 7.806 0.134 2
1 807 . 1 1 A 80 80 LYS HA H 75 4.380 4.044 0.336 2
1 816 . 1 1 A 80 80 LYS CA C 75 56.870 58.536 -1.666 2
1 817 . 1 1 A 80 80 LYS CB C 75 35.370 32.731 2.639 2
1 821 . 1 1 A 80 80 LYS N N 75 113.130 118.794 -5.664 2
1 822 . 1 1 A 81 81 ASN H H 76 7.760 7.676 0.084 2
1 823 . 1 1 A 81 81 ASN HA H 76 4.700 4.865 -0.165 2
1 826 . 1 1 A 81 81 ASN CA C 76 52.760 52.258 0.502 2
1 827 . 1 1 A 81 81 ASN CB C 76 39.750 38.803 0.947 2
1 828 . 1 1 A 81 81 ASN N N 76 113.220 112.579 0.641 2
1 829 . 1 1 A 82 82 GLU H H 77 9.090 8.803 0.287 2
1 830 . 1 1 A 82 82 GLU HA H 77 5.280 5.139 0.141 2
1 835 . 1 1 A 82 82 GLU CA C 77 55.370 54.483 0.887 2
1 836 . 1 1 A 82 82 GLU CB C 77 33.820 34.228 -0.408 2
1 838 . 1 1 A 82 82 GLU N N 77 118.660 115.116 3.544 2
1 839 . 1 1 A 83 83 ILE H H 78 9.100 8.767 0.333 2
1 840 . 1 1 A 83 83 ILE HA H 78 5.060 5.148 -0.088 2
1 850 . 1 1 A 83 83 ILE CA C 78 60.000 60.509 -0.509 2
1 851 . 1 1 A 83 83 ILE CB C 78 41.160 41.160 0.000 2
1 854 . 1 1 A 83 83 ILE N N 78 124.970 121.673 3.297 2
1 855 . 1 1 A 84 84 MET H H 79 9.460 8.982 0.478 2
1 856 . 1 1 A 84 84 MET HA H 79 5.350 4.916 0.434 2
1 861 . 1 1 A 84 84 MET CA C 79 53.970 54.999 -1.029 2
1 862 . 1 1 A 84 84 MET CB C 79 35.260 34.364 0.896 2
1 864 . 1 1 A 84 84 MET N N 79 127.640 130.411 -2.771 2
1 865 . 1 1 A 85 85 VAL H H 80 8.980 8.424 0.556 2
1 866 . 1 1 A 85 85 VAL HA H 80 5.380 5.045 0.335 2
1 874 . 1 1 A 85 85 VAL CA C 80 60.260 59.313 0.947 2
1 875 . 1 1 A 85 85 VAL CB C 80 34.430 36.642 -2.212 2
1 878 . 1 1 A 85 85 VAL N N 80 123.110 119.432 3.678 2
1 879 . 1 1 A 86 86 ALA H H 81 8.970 8.504 0.466 2
1 880 . 1 1 A 86 86 ALA HA H 81 5.290 5.065 0.225 2
1 884 . 1 1 A 86 86 ALA CA C 81 48.430 51.002 -2.572 2
1 885 . 1 1 A 86 86 ALA CB C 81 21.600 20.892 0.708 2
1 886 . 1 1 A 86 86 ALA N N 81 129.120 124.592 4.528 2
1 887 . 1 1 A 87 87 PRO HA H 82 4.670 5.197 -0.527 2
1 894 . 1 1 A 87 87 PRO CA C 82 62.380 62.440 -0.060 2
1 895 . 1 1 A 87 87 PRO CB C 82 32.730 32.067 0.663 2
1 898 . 1 1 A 88 88 ASP H H 83 8.240 8.749 -0.509 2
1 899 . 1 1 A 88 88 ASP HA H 83 4.630 4.834 -0.204 2
1 902 . 1 1 A 88 88 ASP CA C 83 53.720 53.038 0.682 2
1 903 . 1 1 A 88 88 ASP CB C 83 43.940 42.907 1.033 2
1 904 . 1 1 A 88 88 ASP N N 83 124.690 123.100 1.590 2
1 905 . 1 1 A 89 89 LYS H H 84 9.080 8.607 0.473 2
1 906 . 1 1 A 89 89 LYS HA H 84 3.840 3.974 -0.134 2
1 915 . 1 1 A 89 89 LYS CA C 84 58.980 59.962 -0.982 2
1 916 . 1 1 A 89 89 LYS CB C 84 30.990 32.372 -1.382 2
1 919 . 1 1 A 89 89 LYS N N 84 122.250 121.211 1.039 2
1 920 . 1 1 A 90 90 ASP H H 85 8.370 8.199 0.171 2
1 921 . 1 1 A 90 90 ASP HA H 85 4.660 4.673 -0.013 2
1 924 . 1 1 A 90 90 ASP CA C 85 54.470 53.909 0.561 2
1 925 . 1 1 A 90 90 ASP CB C 85 41.230 42.389 -1.159 2
1 926 . 1 1 A 90 90 ASP N N 85 118.230 115.245 2.985 2
1 927 . 1 1 A 91 91 TYR H H 86 7.440 7.614 -0.174 2
1 928 . 1 1 A 91 91 TYR HA H 86 5.120 4.313 0.807 2
1 931 . 1 1 A 91 91 TYR CA C 86 55.410 55.333 0.077 2
1 932 . 1 1 A 91 91 TYR CB C 86 40.950 42.504 -1.554 2
1 933 . 1 1 A 91 91 TYR N N 86 115.190 118.428 -3.238 2
1 934 . 1 1 A 92 92 PHE H H 87 9.340 8.447 0.893 2
1 935 . 1 1 A 92 92 PHE HA H 87 5.110 5.127 -0.017 2
1 938 . 1 1 A 92 92 PHE CA C 87 56.520 56.297 0.223 2
1 939 . 1 1 A 92 92 PHE CB C 87 41.610 43.532 -1.922 2
1 940 . 1 1 A 92 92 PHE N N 87 115.360 118.297 -2.937 2
1 941 . 1 1 A 93 93 LEU H H 88 8.610 8.821 -0.211 2
1 942 . 1 1 A 93 93 LEU HA H 88 4.960 5.660 -0.700 2
1 949 . 1 1 A 93 93 LEU CA C 88 54.250 53.448 0.802 2
1 950 . 1 1 A 93 93 LEU CB C 88 44.780 45.353 -0.573 2
1 953 . 1 1 A 93 93 LEU N N 88 124.340 121.461 2.879 2
1 954 . 1 1 A 94 94 ILE H H 89 9.350 8.402 0.948 2
1 955 . 1 1 A 94 94 ILE HA H 89 4.960 4.764 0.196 2
1 965 . 1 1 A 94 94 ILE CA C 89 60.480 59.741 0.739 2
1 966 . 1 1 A 94 94 ILE CB C 89 39.520 42.343 -2.823 2
1 969 . 1 1 A 94 94 ILE N N 89 125.220 120.892 4.328 2
1 970 . 1 1 A 95 95 VAL H H 90 9.280 8.301 0.979 2
1 971 . 1 1 A 95 95 VAL HA H 90 4.680 4.652 0.028 2
1 976 . 1 1 A 95 95 VAL CA C 90 61.340 61.738 -0.398 2
1 977 . 1 1 A 95 95 VAL CB C 90 34.840 33.970 0.870 2
1 979 . 1 1 A 95 95 VAL N N 90 126.700 125.591 1.109 2
1 980 . 1 1 A 96 96 ILE H H 91 8.780 8.664 0.116 2
1 981 . 1 1 A 96 96 ILE HA H 91 4.750 4.489 0.261 2
1 991 . 1 1 A 96 96 ILE CA C 91 61.050 61.261 -0.211 2
1 992 . 1 1 A 96 96 ILE CB C 91 39.100 36.414 2.686 2
1 996 . 1 1 A 96 96 ILE N N 91 127.750 128.723 -0.973 2
1 997 . 1 1 A 97 97 GLN H H 92 9.570 8.691 0.879 2
1 998 . 1 1 A 97 97 GLN HA H 92 5.320 5.089 0.231 2
1 1003 . 1 1 A 97 97 GLN CA C 92 53.820 53.960 -0.140 2
1 1004 . 1 1 A 97 97 GLN CB C 92 33.420 31.756 1.664 2
1 1006 . 1 1 A 97 97 GLN N N 92 125.770 126.332 -0.562 2
1 1007 . 1 1 A 98 98 ASN H H 93 8.830 8.732 0.098 2
1 1008 . 1 1 A 98 98 ASN HA H 93 4.920 5.185 -0.265 2
1 1011 . 1 1 A 98 98 ASN CA C 93 51.600 49.858 1.742 2
1 1012 . 1 1 A 98 98 ASN CB C 93 37.360 39.500 -2.140 2
1 1013 . 1 1 A 98 98 ASN N N 93 120.850 119.937 0.913 2
1 1014 . 1 1 A 99 99 PRO HA H 94 4.520 4.455 0.065 2
1 1021 . 1 1 A 99 99 PRO CA C 94 63.420 62.601 0.819 2
1 1022 . 1 1 A 99 99 PRO CB C 94 31.980 32.514 -0.534 2
1 1025 . 1 1 A 100 100 THR H H 95 8.380 8.433 -0.053 2
1 1026 . 1 1 A 100 100 THR HA H 95 4.310 3.905 0.405 2
1 1031 . 1 1 A 100 100 THR CA C 95 62.130 62.485 -0.355 2
1 1032 . 1 1 A 100 100 THR CB C 95 70.210 67.012 3.198 2
1 1034 . 1 1 A 100 100 THR N N 95 115.690 112.984 2.706 2
stop_
save_