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_C DATA FIRST_RESID 321 DATA SEQUENCE GPHMADLLLN STQFVQAFTY LIQNDKEFAN KLHKAYLNGC SNL 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 0.000 0.000 0.244 321 G C 0.000 174.919 174.900 0.031 0.000 0.946 321 G CA 0.000 45.112 45.100 0.020 0.000 0.502 322 P HA 0.547 nan 4.420 nan 0.000 0.287 322 P C -1.463 175.892 177.300 0.092 0.000 1.296 322 P CA -0.482 62.652 63.100 0.057 0.000 0.811 322 P CB 1.329 33.052 31.700 0.038 0.000 1.211 323 H N 0.903 119.973 119.070 0.000 0.000 2.969 323 H HA 0.160 4.716 4.556 0.000 0.000 0.269 323 H C 1.375 176.704 175.328 0.002 0.000 1.223 323 H CA -0.117 55.931 56.048 0.001 0.000 1.400 323 H CB 0.128 29.890 29.762 0.001 0.000 1.500 323 H HN 0.138 nan 8.280 nan 0.000 0.486 324 M N 3.278 122.762 119.600 -0.193 0.000 2.108 324 M HA -0.212 4.268 4.480 0.000 0.000 0.257 324 M C 2.279 178.440 176.300 -0.231 0.000 1.071 324 M CA 1.656 56.857 55.300 -0.166 0.000 1.093 324 M CB -1.378 31.153 32.600 -0.115 0.000 1.345 324 M HN 0.767 nan 8.290 nan 0.000 0.403 325 A N 0.238 122.797 122.820 -0.435 0.000 1.997 325 A HA -0.206 4.114 4.320 0.000 0.000 0.221 325 A C 1.672 179.147 177.584 -0.181 0.000 1.172 325 A CA 2.042 53.885 52.037 -0.323 0.000 0.645 325 A CB -0.845 17.904 19.000 -0.419 0.000 0.813 325 A HN 0.461 nan 8.150 nan 0.000 0.454 326 D N -0.451 119.849 120.400 -0.165 0.000 2.392 326 D HA 0.003 4.643 4.640 0.000 0.000 0.228 326 D C 1.405 177.694 176.300 -0.019 0.000 1.003 326 D CA 0.515 54.502 54.000 -0.023 0.000 0.917 326 D CB -0.117 40.716 40.800 0.055 0.000 0.890 326 D HN 0.530 nan 8.370 nan 0.000 0.532 327 L N -0.353 120.846 121.223 -0.040 0.000 2.446 327 L HA 0.044 4.384 4.340 0.000 0.000 0.219 327 L C 0.558 177.427 176.870 -0.001 0.000 1.116 327 L CA -0.376 54.454 54.840 -0.017 0.000 0.844 327 L CB 0.052 42.097 42.059 -0.022 0.000 0.970 327 L HN -0.015 nan 8.230 nan 0.000 0.457 328 L N 2.038 123.254 121.223 -0.011 0.000 2.737 328 L HA -0.098 4.242 4.340 0.000 0.000 0.279 328 L C 0.065 176.950 176.870 0.024 0.000 1.200 328 L CA 0.894 55.734 54.840 0.000 0.000 0.952 328 L CB -0.312 41.738 42.059 -0.014 0.000 1.240 328 L HN 0.021 nan 8.230 nan 0.000 0.486 329 L N 5.061 126.316 121.223 0.054 0.000 2.305 329 L HA 0.239 4.579 4.340 0.000 0.000 0.281 329 L C 0.534 177.449 176.870 0.076 0.000 1.085 329 L CA -0.787 54.109 54.840 0.093 0.000 0.813 329 L CB 0.865 43.038 42.059 0.191 0.000 1.157 329 L HN 0.741 nan 8.230 nan 0.000 0.436 330 N N 0.580 119.323 118.700 0.072 0.000 2.354 330 N HA -0.001 4.739 4.740 0.000 0.000 0.246 330 N C 0.938 176.512 175.510 0.107 0.000 1.285 330 N CA -0.019 53.065 53.050 0.057 0.000 0.925 330 N CB 0.595 39.108 38.487 0.044 0.000 1.174 330 N HN 0.582 nan 8.380 nan 0.000 0.478 331 S N -0.860 114.887 115.700 0.078 0.000 2.400 331 S HA -0.219 4.251 4.470 0.000 0.000 0.232 331 S C 1.451 176.166 174.600 0.191 0.000 1.025 331 S CA 1.569 59.847 58.200 0.131 0.000 0.993 331 S CB -1.263 61.977 63.200 0.065 0.000 0.808 331 S HN 0.701 nan 8.310 nan 0.000 0.478 332 T N 2.520 117.147 114.554 0.122 0.000 2.770 332 T HA -0.059 4.291 4.350 0.000 0.000 0.263 332 T C 2.028 176.794 174.700 0.109 0.000 1.039 332 T CA 1.513 63.672 62.100 0.099 0.000 1.142 332 T CB -0.423 68.482 68.868 0.061 0.000 0.868 332 T HN 0.563 nan 8.240 nan 0.000 0.435 333 Q N 0.082 119.951 119.800 0.114 0.000 2.124 333 Q HA -0.070 4.270 4.340 0.000 0.000 0.202 333 Q C 2.022 178.112 176.000 0.151 0.000 0.977 333 Q CA 1.230 57.095 55.803 0.104 0.000 0.850 333 Q CB -0.407 28.385 28.738 0.090 0.000 0.901 333 Q HN 0.479 nan 8.270 nan 0.000 0.429 334 F N 0.982 120.970 119.950 0.064 0.000 2.095 334 F HA -0.236 4.291 4.527 -0.000 0.000 0.298 334 F C 1.996 177.889 175.800 0.154 0.000 1.104 334 F CA 1.218 59.283 58.000 0.109 0.000 1.232 334 F CB -0.350 38.709 39.000 0.098 0.000 0.987 334 F HN -0.198 nan 8.300 nan 0.000 0.475 335 V N 0.608 120.550 119.914 0.045 0.000 2.407 335 V HA -0.320 3.800 4.120 0.000 0.000 0.248 335 V C 2.436 178.519 176.094 -0.020 0.000 1.055 335 V CA 2.167 64.430 62.300 -0.062 0.000 1.049 335 V CB -0.829 31.006 31.823 0.021 0.000 0.662 335 V HN 0.512 nan 8.190 nan 0.000 0.455 336 Q N 0.082 119.894 119.800 0.020 0.000 2.020 336 Q HA -0.229 4.111 4.340 0.000 0.000 0.202 336 Q C 2.257 178.284 176.000 0.046 0.000 0.982 336 Q CA 2.224 58.048 55.803 0.034 0.000 0.838 336 Q CB -0.295 28.458 28.738 0.025 0.000 0.899 336 Q HN 0.611 nan 8.270 nan 0.000 0.423 337 A N -0.016 122.811 122.820 0.012 0.000 1.898 337 A HA -0.160 4.160 4.320 0.000 0.000 0.216 337 A C 1.834 179.416 177.584 -0.003 0.000 1.181 337 A CA 1.102 53.138 52.037 -0.002 0.000 0.620 337 A CB -0.892 18.089 19.000 -0.031 0.000 0.819 337 A HN 0.556 nan 8.150 nan 0.000 0.442 338 F N 1.247 121.067 119.950 -0.217 0.000 2.051 338 F HA -0.161 4.366 4.527 -0.000 0.000 0.296 338 F C 2.698 178.479 175.800 -0.032 0.000 1.122 338 F CA 2.288 60.175 58.000 -0.188 0.000 1.201 338 F CB -0.803 37.951 39.000 -0.410 0.000 0.978 338 F HN 0.217 nan 8.300 nan 0.000 0.472 339 T N -0.579 114.125 114.554 0.249 0.000 2.653 339 T HA -0.332 4.018 4.350 0.000 0.000 0.268 339 T C 1.632 176.406 174.700 0.123 0.000 1.035 339 T CA 2.012 64.211 62.100 0.165 0.000 1.154 339 T CB -0.947 67.979 68.868 0.098 0.000 0.862 339 T HN 0.433 nan 8.240 nan 0.000 0.441 340 Y N 1.604 121.908 120.300 0.007 0.000 2.097 340 Y HA -0.118 4.432 4.550 0.000 0.000 0.282 340 Y C 2.124 177.999 175.900 -0.042 0.000 1.152 340 Y CA 1.239 59.325 58.100 -0.024 0.000 1.136 340 Y CB -0.536 37.894 38.460 -0.049 0.000 0.975 340 Y HN 0.130 nan 8.280 nan 0.000 0.498 341 L N -0.300 120.888 121.223 -0.059 0.000 2.083 341 L HA -0.213 4.127 4.340 0.000 0.000 0.209 341 L C 2.508 179.352 176.870 -0.043 0.000 1.083 341 L CA 1.595 56.294 54.840 -0.233 0.000 0.752 341 L CB -0.489 41.208 42.059 -0.603 0.000 0.899 341 L HN 0.349 nan 8.230 nan 0.000 0.433 342 I N -0.918 119.740 120.570 0.147 0.000 2.830 342 I HA -0.241 3.929 4.170 0.000 0.000 0.263 342 I C 2.121 178.267 176.117 0.048 0.000 1.230 342 I CA 1.025 62.469 61.300 0.240 0.000 1.480 342 I CB 0.168 38.336 38.000 0.280 0.000 1.095 342 I HN 0.353 nan 8.210 nan 0.000 0.455 343 Q N -0.221 119.541 119.800 -0.064 0.000 2.396 343 Q HA 0.116 4.456 4.340 0.000 0.000 0.209 343 Q C 0.797 176.683 176.000 -0.192 0.000 0.906 343 Q CA 0.365 56.097 55.803 -0.117 0.000 0.927 343 Q CB 0.563 29.231 28.738 -0.118 0.000 1.069 343 Q HN 0.484 nan 8.270 nan 0.000 0.523 344 N N -0.255 118.274 118.700 -0.285 0.000 2.118 344 N HA 0.017 4.757 4.740 0.000 0.000 0.226 344 N C -0.923 174.481 175.510 -0.178 0.000 1.305 344 N CA 0.199 53.070 53.050 -0.297 0.000 0.890 344 N CB 1.257 39.394 38.487 -0.583 0.000 1.118 344 N HN 0.001 nan 8.380 nan 0.000 0.511 345 D N 1.338 121.674 120.400 -0.107 0.000 2.446 345 D HA 0.226 4.866 4.640 0.000 0.000 0.251 345 D C 0.819 177.147 176.300 0.047 0.000 1.137 345 D CA -0.233 53.753 54.000 -0.024 0.000 0.890 345 D CB 1.228 42.007 40.800 -0.035 0.000 1.071 345 D HN -0.145 nan 8.370 nan 0.000 0.528 346 K N 1.879 122.290 120.400 0.018 0.000 2.063 346 K HA -0.191 4.129 4.320 0.000 0.000 0.208 346 K C 1.258 177.887 176.600 0.048 0.000 1.048 346 K CA 1.339 57.640 56.287 0.023 0.000 0.928 346 K CB 0.347 32.852 32.500 0.008 0.000 0.713 346 K HN 0.347 nan 8.250 nan 0.000 0.442 347 E N 0.449 120.686 120.200 0.062 0.000 2.058 347 E HA -0.195 4.155 4.350 0.000 0.000 0.194 347 E C 1.705 178.369 176.600 0.106 0.000 0.997 347 E CA 1.257 57.700 56.400 0.073 0.000 0.801 347 E CB -0.298 29.444 29.700 0.070 0.000 0.746 347 E HN 0.209 nan 8.360 nan 0.000 0.450 348 F N 0.929 120.858 119.950 -0.035 0.000 2.102 348 F HA -0.167 4.360 4.527 0.000 0.000 0.298 348 F C 2.131 177.918 175.800 -0.022 0.000 1.105 348 F CA 1.480 59.450 58.000 -0.049 0.000 1.239 348 F CB -0.585 38.355 39.000 -0.099 0.000 0.991 348 F HN 0.023 nan 8.300 nan 0.000 0.474 349 A N -0.039 122.783 122.820 0.003 0.000 1.898 349 A HA -0.229 4.091 4.320 0.000 0.000 0.216 349 A C 2.266 179.828 177.584 -0.037 0.000 1.181 349 A CA 1.715 53.714 52.037 -0.064 0.000 0.620 349 A CB -1.197 17.802 19.000 -0.002 0.000 0.819 349 A HN 0.597 nan 8.150 nan 0.000 0.442 350 N N -0.446 118.261 118.700 0.011 0.000 2.142 350 N HA -0.155 4.585 4.740 0.000 0.000 0.186 350 N C 1.747 177.290 175.510 0.055 0.000 1.023 350 N CA 1.372 54.466 53.050 0.073 0.000 0.852 350 N CB -0.157 38.368 38.487 0.063 0.000 0.998 350 N HN 0.478 nan 8.380 nan 0.000 0.424 351 K N 0.591 120.984 120.400 -0.012 0.000 2.063 351 K HA -0.060 4.260 4.320 0.000 0.000 0.208 351 K C 2.197 178.765 176.600 -0.053 0.000 1.048 351 K CA 1.001 57.266 56.287 -0.036 0.000 0.928 351 K CB -0.047 32.423 32.500 -0.049 0.000 0.713 351 K HN 0.209 nan 8.250 nan 0.000 0.442 352 L N -0.366 120.784 121.223 -0.122 0.000 2.093 352 L HA -0.206 4.134 4.340 0.000 0.000 0.208 352 L C 2.614 179.529 176.870 0.076 0.000 1.085 352 L CA 1.217 56.012 54.840 -0.075 0.000 0.755 352 L CB -0.596 41.360 42.059 -0.172 0.000 0.904 352 L HN 0.410 nan 8.230 nan 0.000 0.435 353 H N 0.838 119.904 119.070 -0.007 0.000 2.293 353 H HA -0.201 4.355 4.556 -0.000 0.000 0.300 353 H C 2.243 177.649 175.328 0.131 0.000 1.082 353 H CA 1.748 57.848 56.048 0.086 0.000 1.308 353 H CB 0.338 30.133 29.762 0.055 0.000 1.375 353 H HN 0.142 nan 8.280 nan 0.000 0.495 354 K N 0.277 120.651 120.400 -0.043 0.000 2.103 354 K HA -0.104 4.216 4.320 0.000 0.000 0.207 354 K C 2.287 178.844 176.600 -0.072 0.000 1.048 354 K CA 1.098 57.316 56.287 -0.116 0.000 0.930 354 K CB -0.110 32.354 32.500 -0.059 0.000 0.716 354 K HN 0.327 nan 8.250 nan 0.000 0.444 355 A N 0.105 122.921 122.820 -0.006 0.000 1.972 355 A HA -0.202 4.117 4.320 0.000 0.000 0.219 355 A C 2.030 179.637 177.584 0.038 0.000 1.169 355 A CA 1.402 53.446 52.037 0.011 0.000 0.635 355 A CB -0.711 18.306 19.000 0.029 0.000 0.810 355 A HN 0.481 nan 8.150 nan 0.000 0.446 356 Y N 0.742 121.009 120.300 -0.055 0.000 2.089 356 Y HA -0.178 4.372 4.550 -0.000 0.000 0.282 356 Y C 1.885 177.741 175.900 -0.073 0.000 1.139 356 Y CA 1.779 59.855 58.100 -0.041 0.000 1.123 356 Y CB -0.681 37.785 38.460 0.009 0.000 0.980 356 Y HN 0.205 nan 8.280 nan 0.000 0.493 357 L N 0.491 121.425 121.223 -0.480 0.000 1.971 357 L HA -0.337 4.003 4.340 0.000 0.000 0.215 357 L C 2.388 179.068 176.870 -0.317 0.000 1.072 357 L CA 1.788 56.309 54.840 -0.532 0.000 0.758 357 L CB -1.005 40.818 42.059 -0.393 0.000 0.889 357 L HN 0.285 nan 8.230 nan 0.000 0.433 358 N N 0.541 119.124 118.700 -0.195 0.000 2.037 358 N HA -0.190 4.550 4.740 0.000 0.000 0.196 358 N C 1.817 177.262 175.510 -0.109 0.000 1.034 358 N CA 1.786 54.762 53.050 -0.123 0.000 0.861 358 N CB -1.029 37.412 38.487 -0.077 0.000 1.039 358 N HN 0.445 nan 8.380 nan 0.000 0.427 359 G N 0.962 109.705 108.800 -0.095 0.000 2.529 359 G HA2 -0.312 3.648 3.960 0.000 0.000 0.219 359 G HA3 -0.312 3.648 3.960 0.000 0.000 0.219 359 G C 1.986 176.830 174.900 -0.094 0.000 1.177 359 G CA 1.274 46.336 45.100 -0.063 0.000 0.773 359 G HN 0.395 nan 8.290 nan 0.000 0.573 360 C N 1.125 120.314 119.300 -0.184 0.000 2.396 360 C HA -0.135 4.325 4.460 0.000 0.000 0.281 360 C C 3.560 178.474 174.990 -0.126 0.000 1.208 360 C CA 2.296 61.201 59.018 -0.187 0.000 1.754 360 C CB -1.095 26.437 27.740 -0.346 0.000 2.044 360 C HN 0.632 nan 8.230 nan 0.000 0.449 361 S N 0.870 116.487 115.700 -0.140 0.000 2.400 361 S HA -0.213 4.257 4.470 0.000 0.000 0.232 361 S C 1.272 175.832 174.600 -0.067 0.000 1.025 361 S CA 2.075 60.218 58.200 -0.095 0.000 0.993 361 S CB -1.050 62.092 63.200 -0.096 0.000 0.808 361 S HN 0.763 nan 8.310 nan 0.000 0.478 362 N N 0.614 119.275 118.700 -0.064 0.000 2.354 362 N HA 0.220 4.960 4.740 0.000 0.000 0.179 362 N C 0.283 175.773 175.510 -0.033 0.000 1.021 362 N CA 0.493 53.517 53.050 -0.043 0.000 0.887 362 N CB -0.026 38.438 38.487 -0.038 0.000 0.974 362 N HN 0.366 nan 8.380 nan 0.000 0.437 363 L N 0.000 121.202 121.223 -0.035 0.000 2.949 363 L HA 0.000 4.340 4.340 0.000 0.000 0.249 363 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 363 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 363 L HN 0.000 nan 8.230 nan 0.000 0.502