REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2wx4_1_D DATA FIRST_RESID 321 DATA SEQUENCE GPHMADLLLN STQFVQAFTY LIQNDKEFAN KLHKAYLNGC SNLLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 321 G HA2 0.000 nan 3.960 nan 0.000 0.244 321 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 321 G C 0.000 174.582 174.900 -0.530 0.000 0.946 321 G CA 0.000 44.954 45.100 -0.244 0.000 0.502 322 P HA 0.205 nan 4.420 nan 0.000 0.263 322 P C -0.736 176.351 177.300 -0.354 0.000 1.195 322 P CA 0.466 63.394 63.100 -0.287 0.000 0.762 322 P CB 0.261 31.883 31.700 -0.131 0.000 0.799 323 H N 1.951 121.026 119.070 0.009 0.000 2.570 323 H HA 0.208 4.764 4.556 0.000 0.000 0.342 323 H C 1.383 176.726 175.328 0.026 0.000 1.245 323 H CA -0.777 55.280 56.048 0.014 0.000 1.318 323 H CB 1.375 31.144 29.762 0.012 0.000 1.694 323 H HN 0.385 nan 8.280 nan 0.000 0.592 324 M N 0.820 120.517 119.600 0.162 0.000 2.149 324 M HA -0.129 4.351 4.480 0.001 0.000 0.261 324 M C 1.672 178.034 176.300 0.102 0.000 1.064 324 M CA 2.050 57.410 55.300 0.101 0.000 1.102 324 M CB -0.112 32.533 32.600 0.075 0.000 1.369 324 M HN 0.650 nan 8.290 nan 0.000 0.408 325 A N -0.438 122.449 122.820 0.112 0.000 2.167 325 A HA -0.103 4.218 4.320 0.001 0.000 0.214 325 A C 1.594 179.248 177.584 0.117 0.000 1.151 325 A CA 1.211 53.305 52.037 0.095 0.000 0.735 325 A CB -0.649 18.391 19.000 0.066 0.000 0.802 325 A HN 0.564 nan 8.150 nan 0.000 0.467 326 D N -0.307 120.172 120.400 0.132 0.000 2.219 326 D HA -0.046 4.595 4.640 0.001 0.000 0.205 326 D C 0.968 177.382 176.300 0.190 0.000 0.970 326 D CA 0.945 55.016 54.000 0.117 0.000 0.851 326 D CB 0.136 40.980 40.800 0.073 0.000 0.943 326 D HN 0.407 nan 8.370 nan 0.000 0.488 327 L N 0.704 122.053 121.223 0.210 0.000 2.685 327 L HA 0.181 4.521 4.340 0.001 0.000 0.233 327 L C 0.417 177.403 176.870 0.193 0.000 1.173 327 L CA -0.047 54.973 54.840 0.300 0.000 0.961 327 L CB 0.296 42.460 42.059 0.174 0.000 1.217 327 L HN -0.177 nan 8.230 nan 0.000 0.478 328 L N 0.014 121.346 121.223 0.182 0.000 2.349 328 L HA 0.101 4.441 4.340 0.001 0.000 0.275 328 L C 1.398 178.341 176.870 0.122 0.000 1.115 328 L CA -0.263 54.637 54.840 0.100 0.000 0.820 328 L CB 1.133 43.250 42.059 0.097 0.000 1.135 328 L HN 0.194 nan 8.230 nan 0.000 0.445 329 L N 2.597 123.799 121.223 -0.034 0.000 2.189 329 L HA -0.250 4.090 4.340 0.001 0.000 0.214 329 L C 1.933 178.956 176.870 0.255 0.000 1.097 329 L CA 1.165 55.989 54.840 -0.027 0.000 0.764 329 L CB -0.583 41.488 42.059 0.020 0.000 0.900 329 L HN 0.855 nan 8.230 nan 0.000 0.436 330 N N -0.282 118.534 118.700 0.194 0.000 2.398 330 N HA -0.070 4.671 4.740 0.001 0.000 0.188 330 N C 0.673 176.289 175.510 0.176 0.000 1.122 330 N CA 0.369 53.530 53.050 0.185 0.000 0.866 330 N CB -0.341 38.215 38.487 0.117 0.000 0.970 330 N HN 0.301 nan 8.380 nan 0.000 0.462 331 S N -1.016 114.816 115.700 0.220 0.000 2.614 331 S HA 0.163 4.633 4.470 0.001 0.000 0.265 331 S C 1.091 175.739 174.600 0.081 0.000 1.303 331 S CA -0.329 57.960 58.200 0.148 0.000 1.000 331 S CB 0.815 64.110 63.200 0.159 0.000 0.935 331 S HN 0.139 nan 8.310 nan 0.000 0.551 332 T N 1.209 115.766 114.554 0.005 0.000 2.788 332 T HA -0.176 4.175 4.350 0.001 0.000 0.268 332 T C 1.874 176.496 174.700 -0.130 0.000 1.044 332 T CA 1.905 63.982 62.100 -0.039 0.000 1.139 332 T CB -0.541 68.305 68.868 -0.037 0.000 0.867 332 T HN 0.790 nan 8.240 nan 0.000 0.454 333 Q N 0.375 120.029 119.800 -0.242 0.000 2.112 333 Q HA -0.121 4.219 4.340 0.001 0.000 0.206 333 Q C 1.632 177.300 176.000 -0.555 0.000 0.987 333 Q CA 1.857 57.393 55.803 -0.444 0.000 0.858 333 Q CB -0.490 27.854 28.738 -0.656 0.000 0.905 333 Q HN 0.572 nan 8.270 nan 0.000 0.420 334 F N -1.259 118.535 119.950 -0.261 0.000 2.335 334 F HA 0.010 4.537 4.527 0.000 0.000 0.296 334 F C 2.127 177.527 175.800 -0.666 0.000 1.091 334 F CA 0.431 58.076 58.000 -0.592 0.000 1.399 334 F CB -0.499 38.189 39.000 -0.521 0.000 1.067 334 F HN -0.078 nan 8.300 nan 0.000 0.520 335 V N 0.107 119.982 119.914 -0.064 0.000 2.380 335 V HA -0.340 3.780 4.120 0.001 0.000 0.251 335 V C 2.255 178.341 176.094 -0.014 0.000 1.063 335 V CA 1.975 64.303 62.300 0.047 0.000 1.055 335 V CB -0.812 31.055 31.823 0.074 0.000 0.657 335 V HN 0.383 nan 8.190 nan 0.000 0.455 336 Q N -0.351 119.397 119.800 -0.087 0.000 2.050 336 Q HA -0.155 4.186 4.340 0.001 0.000 0.202 336 Q C 2.475 178.451 176.000 -0.039 0.000 0.980 336 Q CA 1.763 57.531 55.803 -0.059 0.000 0.840 336 Q CB -0.437 28.244 28.738 -0.096 0.000 0.898 336 Q HN 0.675 nan 8.270 nan 0.000 0.424 337 A N 0.600 123.321 122.820 -0.165 0.000 1.883 337 A HA -0.186 4.134 4.320 0.001 0.000 0.217 337 A C 1.755 179.388 177.584 0.082 0.000 1.186 337 A CA 1.400 53.373 52.037 -0.106 0.000 0.624 337 A CB -0.692 18.165 19.000 -0.238 0.000 0.822 337 A HN 0.287 nan 8.150 nan 0.000 0.444 338 F N 0.486 120.493 119.950 0.094 0.000 2.113 338 F HA -0.068 4.459 4.527 0.000 0.000 0.297 338 F C 2.774 178.557 175.800 -0.028 0.000 1.103 338 F CA 1.352 59.370 58.000 0.031 0.000 1.248 338 F CB -1.593 37.425 39.000 0.031 0.000 0.999 338 F HN 0.114 nan 8.300 nan 0.000 0.475 339 T N -0.424 114.232 114.554 0.170 0.000 2.720 339 T HA -0.288 4.062 4.350 0.001 0.000 0.268 339 T C 1.774 176.485 174.700 0.019 0.000 1.037 339 T CA 1.762 63.897 62.100 0.059 0.000 1.144 339 T CB -0.773 68.130 68.868 0.059 0.000 0.864 339 T HN 0.317 nan 8.240 nan 0.000 0.444 340 Y N 1.410 121.699 120.300 -0.019 0.000 2.128 340 Y HA -0.102 4.448 4.550 0.000 0.000 0.284 340 Y C 2.195 178.072 175.900 -0.039 0.000 1.154 340 Y CA 1.224 59.307 58.100 -0.028 0.000 1.149 340 Y CB -0.486 37.958 38.460 -0.027 0.000 0.976 340 Y HN 0.163 nan 8.280 nan 0.000 0.505 341 L N -0.373 120.878 121.223 0.047 0.000 2.046 341 L HA -0.181 4.159 4.340 0.001 0.000 0.208 341 L C 2.265 178.984 176.870 -0.252 0.000 1.077 341 L CA 1.577 56.396 54.840 -0.035 0.000 0.747 341 L CB -0.450 41.667 42.059 0.095 0.000 0.896 341 L HN 0.330 nan 8.230 nan 0.000 0.432 342 I N -0.429 119.930 120.570 -0.351 0.000 2.264 342 I HA -0.327 3.844 4.170 0.001 0.000 0.248 342 I C 2.204 178.053 176.117 -0.447 0.000 1.111 342 I CA 1.490 62.363 61.300 -0.711 0.000 1.382 342 I CB -0.110 37.513 38.000 -0.628 0.000 1.060 342 I HN 0.441 nan 8.210 nan 0.000 0.418 343 Q N -0.353 119.259 119.800 -0.313 0.000 2.408 343 Q HA 0.073 4.414 4.340 0.001 0.000 0.205 343 Q C 0.982 176.827 176.000 -0.259 0.000 0.919 343 Q CA 0.363 56.027 55.803 -0.232 0.000 0.932 343 Q CB 0.411 29.032 28.738 -0.194 0.000 1.058 343 Q HN 0.518 nan 8.270 nan 0.000 0.517 344 N N 0.304 118.786 118.700 -0.364 0.000 2.159 344 N HA -0.011 4.729 4.740 0.001 0.000 0.217 344 N C -0.628 174.792 175.510 -0.150 0.000 1.223 344 N CA 0.116 52.978 53.050 -0.314 0.000 0.896 344 N CB 0.883 39.018 38.487 -0.586 0.000 1.064 344 N HN 0.073 nan 8.380 nan 0.000 0.518 345 D N 1.892 122.232 120.400 -0.100 0.000 2.411 345 D HA 0.132 4.772 4.640 0.001 0.000 0.225 345 D C 0.934 177.261 176.300 0.045 0.000 1.156 345 D CA -0.108 53.893 54.000 0.001 0.000 0.874 345 D CB 0.929 41.756 40.800 0.044 0.000 1.034 345 D HN -0.101 nan 8.370 nan 0.000 0.502 346 K N 1.794 122.209 120.400 0.026 0.000 2.218 346 K HA -0.143 4.177 4.320 0.001 0.000 0.205 346 K C 0.858 177.482 176.600 0.040 0.000 1.046 346 K CA 1.023 57.327 56.287 0.028 0.000 0.933 346 K CB 0.359 32.870 32.500 0.017 0.000 0.728 346 K HN 0.383 nan 8.250 nan 0.000 0.454 347 E N -0.546 119.684 120.200 0.050 0.000 2.463 347 E HA -0.030 4.321 4.350 0.001 0.000 0.193 347 E C 1.044 177.659 176.600 0.026 0.000 1.041 347 E CA -0.033 56.385 56.400 0.029 0.000 0.879 347 E CB 0.049 29.762 29.700 0.022 0.000 0.997 347 E HN 0.246 nan 8.360 nan 0.000 0.478 348 F N 2.047 121.958 119.950 -0.065 0.000 2.060 348 F HA -0.141 4.386 4.527 0.000 0.000 0.295 348 F C 2.154 177.866 175.800 -0.147 0.000 1.120 348 F CA 1.750 59.700 58.000 -0.085 0.000 1.205 348 F CB -0.412 38.543 39.000 -0.074 0.000 0.986 348 F HN 0.034 nan 8.300 nan 0.000 0.470 349 A N 0.814 123.372 122.820 -0.436 0.000 1.948 349 A HA -0.269 4.051 4.320 0.001 0.000 0.220 349 A C 2.027 179.158 177.584 -0.754 0.000 1.177 349 A CA 2.139 53.751 52.037 -0.708 0.000 0.636 349 A CB -1.061 17.755 19.000 -0.307 0.000 0.815 349 A HN 0.609 nan 8.150 nan 0.000 0.449 350 N N -0.225 118.269 118.700 -0.344 0.000 2.188 350 N HA -0.093 4.648 4.740 0.001 0.000 0.184 350 N C 1.617 177.004 175.510 -0.205 0.000 1.018 350 N CA 1.417 54.358 53.050 -0.181 0.000 0.858 350 N CB -0.299 38.148 38.487 -0.067 0.000 0.989 350 N HN 0.588 nan 8.380 nan 0.000 0.426 351 K N 0.459 120.700 120.400 -0.265 0.000 2.062 351 K HA -0.031 4.289 4.320 0.001 0.000 0.205 351 K C 1.940 178.380 176.600 -0.268 0.000 1.051 351 K CA 0.433 56.600 56.287 -0.201 0.000 0.941 351 K CB -0.192 32.223 32.500 -0.142 0.000 0.719 351 K HN -0.011 nan 8.250 nan 0.000 0.440 352 L N 1.091 121.985 121.223 -0.547 0.000 2.012 352 L HA -0.212 4.128 4.340 0.001 0.000 0.210 352 L C 1.903 178.665 176.870 -0.180 0.000 1.073 352 L CA 1.940 56.487 54.840 -0.489 0.000 0.748 352 L CB -0.467 41.071 42.059 -0.869 0.000 0.891 352 L HN 0.261 nan 8.230 nan 0.000 0.431 353 H N -1.414 117.563 119.070 -0.154 0.000 2.423 353 H HA -0.149 4.407 4.556 0.000 0.000 0.297 353 H C 2.131 177.477 175.328 0.030 0.000 1.075 353 H CA 1.145 57.165 56.048 -0.047 0.000 1.342 353 H CB 0.098 29.813 29.762 -0.077 0.000 1.395 353 H HN 0.328 nan 8.280 nan 0.000 0.530 354 K N 1.165 121.614 120.400 0.082 0.000 2.057 354 K HA -0.089 4.231 4.320 0.001 0.000 0.206 354 K C 2.440 179.067 176.600 0.045 0.000 1.050 354 K CA 0.922 57.240 56.287 0.052 0.000 0.935 354 K CB -0.084 32.419 32.500 0.006 0.000 0.715 354 K HN 0.218 nan 8.250 nan 0.000 0.439 355 A N 0.550 123.384 122.820 0.023 0.000 1.917 355 A HA -0.237 4.083 4.320 0.001 0.000 0.219 355 A C 2.083 179.701 177.584 0.056 0.000 1.182 355 A CA 1.740 53.789 52.037 0.020 0.000 0.633 355 A CB -1.055 17.944 19.000 -0.001 0.000 0.819 355 A HN 0.605 nan 8.150 nan 0.000 0.448 356 Y N 0.178 120.474 120.300 -0.006 0.000 2.070 356 Y HA -0.215 4.335 4.550 0.001 0.000 0.280 356 Y C 2.099 177.997 175.900 -0.002 0.000 1.148 356 Y CA 2.045 60.148 58.100 0.005 0.000 1.125 356 Y CB -0.641 37.836 38.460 0.028 0.000 0.975 356 Y HN 0.276 nan 8.280 nan 0.000 0.492 357 L N 1.443 122.700 121.223 0.057 0.000 1.976 357 L HA -0.354 3.986 4.340 0.001 0.000 0.223 357 L C 1.956 178.759 176.870 -0.113 0.000 1.081 357 L CA 2.629 57.446 54.840 -0.039 0.000 0.784 357 L CB -1.411 40.677 42.059 0.048 0.000 0.896 357 L HN 0.325 nan 8.230 nan 0.000 0.438 358 N N 0.229 118.891 118.700 -0.062 0.000 2.120 358 N HA -0.131 4.609 4.740 0.001 0.000 0.188 358 N C 1.806 177.262 175.510 -0.090 0.000 1.024 358 N CA 1.508 54.520 53.050 -0.062 0.000 0.852 358 N CB -0.961 37.506 38.487 -0.034 0.000 1.003 358 N HN 0.625 nan 8.380 nan 0.000 0.424 359 G N 0.775 109.510 108.800 -0.110 0.000 2.459 359 G HA2 -0.265 3.695 3.960 0.001 0.000 0.217 359 G HA3 -0.265 3.695 3.960 0.001 0.000 0.217 359 G C 1.887 176.687 174.900 -0.167 0.000 1.183 359 G CA 1.049 46.077 45.100 -0.120 0.000 0.776 359 G HN 0.375 nan 8.290 nan 0.000 0.552 360 C N 0.128 119.254 119.300 -0.289 0.000 2.435 360 C HA 0.046 4.506 4.460 0.001 0.000 0.279 360 C C 3.327 178.217 174.990 -0.166 0.000 1.321 360 C CA 1.101 59.949 59.018 -0.284 0.000 1.752 360 C CB -0.813 26.647 27.740 -0.466 0.000 1.959 360 C HN 0.478 nan 8.230 nan 0.000 0.500 361 S N 1.055 116.671 115.700 -0.141 0.000 2.359 361 S HA -0.174 4.297 4.470 0.001 0.000 0.224 361 S C 1.823 176.382 174.600 -0.068 0.000 1.035 361 S CA 1.671 59.819 58.200 -0.087 0.000 1.018 361 S CB -0.367 62.792 63.200 -0.068 0.000 0.876 361 S HN 0.629 nan 8.310 nan 0.000 0.448 362 N N 1.080 119.739 118.700 -0.068 0.000 2.058 362 N HA -0.051 4.689 4.740 0.001 0.000 0.191 362 N C 1.695 177.175 175.510 -0.050 0.000 1.037 362 N CA 1.157 54.176 53.050 -0.051 0.000 0.848 362 N CB -0.832 37.627 38.487 -0.046 0.000 1.021 362 N HN 0.250 nan 8.380 nan 0.000 0.422 363 L N 1.299 122.485 121.223 -0.062 0.000 1.997 363 L HA -0.134 4.206 4.340 0.001 0.000 0.216 363 L C 1.899 178.743 176.870 -0.044 0.000 1.074 363 L CA 1.257 56.065 54.840 -0.053 0.000 0.763 363 L CB -0.796 41.225 42.059 -0.064 0.000 0.890 363 L HN 0.189 nan 8.230 nan 0.000 0.434 364 L N -0.714 120.479 121.223 -0.051 0.000 2.711 364 L HA 0.002 4.342 4.340 0.001 0.000 0.242 364 L C 0.578 177.429 176.870 -0.031 0.000 1.153 364 L CA -0.373 54.443 54.840 -0.040 0.000 0.898 364 L CB -0.752 41.281 42.059 -0.044 0.000 1.044 364 L HN 0.187 nan 8.230 nan 0.000 0.437 365 L N 0.000 121.204 121.223 -0.031 0.000 2.949 365 L HA 0.000 4.340 4.340 0.001 0.000 0.249 365 L CA 0.000 54.825 54.840 -0.024 0.000 0.813 365 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 365 L HN 0.000 nan 8.230 nan 0.000 0.502