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_A DATA FIRST_RESID 321 DATA SEQUENCE GPHMADLLLN STQFVQAFTY LIQNDKEFAN KLHKAYLN 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 0.000 174.901 174.900 0.001 0.000 0.946 321 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 322 P HA 0.395 nan 4.420 nan 0.000 0.271 322 P C -0.155 177.164 177.300 0.032 0.000 1.218 322 P CA -0.068 63.060 63.100 0.047 0.000 0.780 322 P CB 0.655 32.373 31.700 0.030 0.000 0.901 323 H N 0.053 119.131 119.070 0.014 0.000 2.488 323 H HA 0.240 4.796 4.556 -0.000 0.000 0.347 323 H C 1.368 176.714 175.328 0.031 0.000 1.174 323 H CA -0.278 55.782 56.048 0.019 0.000 1.307 323 H CB 0.934 30.706 29.762 0.017 0.000 1.517 323 H HN 0.403 nan 8.280 nan 0.000 0.554 324 M N 1.490 121.159 119.600 0.115 0.000 2.195 324 M HA -0.206 4.274 4.480 -0.000 0.000 0.260 324 M C 1.701 178.068 176.300 0.112 0.000 1.066 324 M CA 1.981 57.333 55.300 0.087 0.000 1.089 324 M CB -0.086 32.551 32.600 0.061 0.000 1.377 324 M HN 0.773 nan 8.290 nan 0.000 0.411 325 A N -0.308 122.598 122.820 0.143 0.000 2.014 325 A HA -0.139 4.180 4.320 -0.000 0.000 0.218 325 A C 1.505 179.163 177.584 0.124 0.000 1.163 325 A CA 1.513 53.617 52.037 0.111 0.000 0.652 325 A CB -0.582 18.467 19.000 0.082 0.000 0.808 325 A HN 0.502 nan 8.150 nan 0.000 0.449 326 D N -0.281 120.205 120.400 0.143 0.000 2.310 326 D HA -0.054 4.586 4.640 -0.000 0.000 0.212 326 D C 1.209 177.659 176.300 0.251 0.000 0.965 326 D CA 0.840 54.925 54.000 0.142 0.000 0.879 326 D CB 0.002 40.865 40.800 0.105 0.000 0.921 326 D HN 0.425 nan 8.370 nan 0.000 0.510 327 L N 0.179 121.547 121.223 0.241 0.000 2.628 327 L HA 0.161 4.501 4.340 -0.000 0.000 0.229 327 L C 0.550 177.502 176.870 0.138 0.000 1.137 327 L CA -0.072 54.945 54.840 0.294 0.000 0.909 327 L CB 0.293 42.449 42.059 0.163 0.000 1.137 327 L HN -0.171 nan 8.230 nan 0.000 0.470 328 L N -0.137 121.176 121.223 0.149 0.000 2.416 328 L HA 0.007 4.346 4.340 -0.000 0.000 0.272 328 L C 1.229 178.148 176.870 0.081 0.000 1.161 328 L CA -0.457 54.427 54.840 0.073 0.000 0.845 328 L CB 0.852 42.964 42.059 0.089 0.000 1.119 328 L HN 0.052 nan 8.230 nan 0.000 0.464 329 L N 2.678 123.887 121.223 -0.023 0.000 2.349 329 L HA -0.194 4.146 4.340 -0.000 0.000 0.220 329 L C 1.820 178.860 176.870 0.285 0.000 1.130 329 L CA 1.207 56.069 54.840 0.037 0.000 0.791 329 L CB -0.856 41.226 42.059 0.038 0.000 0.918 329 L HN 0.817 nan 8.230 nan 0.000 0.444 330 N N -2.007 116.815 118.700 0.204 0.000 2.230 330 N HA 0.010 4.750 4.740 -0.000 0.000 0.202 330 N C 0.611 176.230 175.510 0.180 0.000 1.119 330 N CA 0.360 53.526 53.050 0.193 0.000 0.851 330 N CB -0.330 38.227 38.487 0.117 0.000 0.990 330 N HN 0.257 nan 8.380 nan 0.000 0.497 331 S N -0.772 115.066 115.700 0.231 0.000 2.596 331 S HA 0.100 4.569 4.470 -0.000 0.000 0.260 331 S C 1.161 175.823 174.600 0.102 0.000 1.336 331 S CA 0.024 58.323 58.200 0.165 0.000 0.993 331 S CB 0.485 63.807 63.200 0.203 0.000 0.923 331 S HN 0.180 nan 8.310 nan 0.000 0.567 332 T N 1.394 115.958 114.554 0.017 0.000 2.607 332 T HA -0.249 4.101 4.350 -0.000 0.000 0.267 332 T C 1.878 176.510 174.700 -0.113 0.000 1.049 332 T CA 2.121 64.200 62.100 -0.034 0.000 1.162 332 T CB -0.751 68.085 68.868 -0.053 0.000 0.863 332 T HN 0.806 nan 8.240 nan 0.000 0.424 333 Q N -0.362 119.291 119.800 -0.244 0.000 2.135 333 Q HA -0.140 4.200 4.340 -0.000 0.000 0.204 333 Q C 1.948 177.643 176.000 -0.508 0.000 0.981 333 Q CA 1.656 57.201 55.803 -0.430 0.000 0.856 333 Q CB -0.236 28.120 28.738 -0.636 0.000 0.902 333 Q HN 0.548 nan 8.270 nan 0.000 0.425 334 F N -0.809 119.002 119.950 -0.231 0.000 2.149 334 F HA -0.107 4.420 4.527 -0.000 0.000 0.294 334 F C 2.278 177.696 175.800 -0.637 0.000 1.095 334 F CA 0.597 58.274 58.000 -0.538 0.000 1.276 334 F CB -0.750 38.025 39.000 -0.375 0.000 1.023 334 F HN -0.097 nan 8.300 nan 0.000 0.480 335 V N 0.097 120.032 119.914 0.035 0.000 2.282 335 V HA -0.378 3.742 4.120 -0.000 0.000 0.249 335 V C 2.477 178.598 176.094 0.045 0.000 1.057 335 V CA 2.314 64.713 62.300 0.164 0.000 1.032 335 V CB -0.764 31.145 31.823 0.144 0.000 0.645 335 V HN 0.383 nan 8.190 nan 0.000 0.447 336 Q N -0.622 119.151 119.800 -0.046 0.000 2.096 336 Q HA -0.243 4.097 4.340 -0.000 0.000 0.204 336 Q C 2.265 178.230 176.000 -0.057 0.000 0.982 336 Q CA 2.128 57.901 55.803 -0.050 0.000 0.850 336 Q CB -0.306 28.371 28.738 -0.103 0.000 0.901 336 Q HN 0.678 nan 8.270 nan 0.000 0.422 337 A N -0.124 122.574 122.820 -0.204 0.000 1.873 337 A HA -0.158 4.162 4.320 -0.000 0.000 0.215 337 A C 1.677 179.235 177.584 -0.043 0.000 1.186 337 A CA 1.336 53.252 52.037 -0.201 0.000 0.616 337 A CB -0.769 18.015 19.000 -0.360 0.000 0.823 337 A HN 0.430 nan 8.150 nan 0.000 0.442 338 F N 1.070 121.079 119.950 0.099 0.000 2.084 338 F HA -0.118 4.409 4.527 -0.000 0.000 0.296 338 F C 3.008 178.809 175.800 0.002 0.000 1.111 338 F CA 1.632 59.664 58.000 0.053 0.000 1.224 338 F CB -1.536 37.492 39.000 0.047 0.000 0.991 338 F HN 0.361 nan 8.300 nan 0.000 0.471 339 T N -1.984 112.690 114.554 0.201 0.000 2.720 339 T HA -0.325 4.025 4.350 -0.000 0.000 0.268 339 T C 1.940 176.662 174.700 0.036 0.000 1.037 339 T CA 1.545 63.687 62.100 0.070 0.000 1.144 339 T CB -1.394 67.509 68.868 0.059 0.000 0.864 339 T HN 0.346 nan 8.240 nan 0.000 0.444 340 Y N 1.698 121.985 120.300 -0.022 0.000 2.128 340 Y HA -0.056 4.494 4.550 0.000 0.000 0.284 340 Y C 2.296 178.173 175.900 -0.037 0.000 1.154 340 Y CA 1.464 59.543 58.100 -0.034 0.000 1.149 340 Y CB -0.605 37.832 38.460 -0.038 0.000 0.976 340 Y HN 0.212 nan 8.280 nan 0.000 0.505 341 L N 0.478 121.777 121.223 0.127 0.000 1.970 341 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 341 L C 2.232 179.027 176.870 -0.125 0.000 1.071 341 L CA 1.997 56.868 54.840 0.052 0.000 0.751 341 L CB -1.094 41.049 42.059 0.141 0.000 0.889 341 L HN 0.380 nan 8.230 nan 0.000 0.432 342 I N -0.798 119.636 120.570 -0.226 0.000 2.127 342 I HA -0.367 3.803 4.170 -0.000 0.000 0.241 342 I C 2.639 178.490 176.117 -0.444 0.000 1.075 342 I CA 1.787 62.738 61.300 -0.581 0.000 1.334 342 I CB -0.424 37.130 38.000 -0.742 0.000 1.040 342 I HN 0.451 nan 8.210 nan 0.000 0.405 343 Q N 0.375 119.991 119.800 -0.308 0.000 2.248 343 Q HA -0.221 4.119 4.340 -0.000 0.000 0.208 343 Q C 1.572 177.431 176.000 -0.234 0.000 0.984 343 Q CA 1.411 57.070 55.803 -0.241 0.000 0.875 343 Q CB 0.080 28.689 28.738 -0.216 0.000 0.910 343 Q HN 0.521 nan 8.270 nan 0.000 0.433 344 N N 0.135 118.665 118.700 -0.283 0.000 2.294 344 N HA -0.044 4.696 4.740 -0.000 0.000 0.186 344 N C -0.515 174.925 175.510 -0.117 0.000 1.107 344 N CA 0.149 53.051 53.050 -0.247 0.000 0.884 344 N CB 0.419 38.650 38.487 -0.427 0.000 1.030 344 N HN 0.161 nan 8.380 nan 0.000 0.482 345 D N 1.731 122.084 120.400 -0.080 0.000 2.359 345 D HA 0.070 4.710 4.640 -0.000 0.000 0.250 345 D C 0.870 177.207 176.300 0.061 0.000 1.264 345 D CA 0.103 54.112 54.000 0.014 0.000 0.911 345 D CB 0.753 41.589 40.800 0.060 0.000 1.056 345 D HN -0.074 nan 8.370 nan 0.000 0.499 346 K N 2.244 122.668 120.400 0.041 0.000 2.074 346 K HA -0.147 4.172 4.320 -0.000 0.000 0.209 346 K C 1.444 178.084 176.600 0.066 0.000 1.048 346 K CA 1.081 57.395 56.287 0.045 0.000 0.926 346 K CB 0.178 32.695 32.500 0.028 0.000 0.713 346 K HN 0.387 nan 8.250 nan 0.000 0.444 347 E N 0.092 120.333 120.200 0.069 0.000 2.358 347 E HA -0.102 4.248 4.350 -0.000 0.000 0.195 347 E C 1.584 178.212 176.600 0.047 0.000 1.010 347 E CA 0.353 56.783 56.400 0.049 0.000 0.856 347 E CB -0.144 29.577 29.700 0.035 0.000 0.795 347 E HN 0.275 nan 8.360 nan 0.000 0.504 348 F N 1.827 121.753 119.950 -0.041 0.000 2.087 348 F HA -0.322 4.204 4.527 -0.000 0.000 0.299 348 F C 2.124 177.856 175.800 -0.112 0.000 1.100 348 F CA 2.037 60.000 58.000 -0.060 0.000 1.226 348 F CB -0.241 38.727 39.000 -0.054 0.000 0.983 348 F HN 0.026 nan 8.300 nan 0.000 0.479 349 A N 0.554 123.335 122.820 -0.064 0.000 1.930 349 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 349 A C 2.063 179.353 177.584 -0.490 0.000 1.175 349 A CA 1.712 53.552 52.037 -0.329 0.000 0.627 349 A CB -0.904 18.049 19.000 -0.078 0.000 0.815 349 A HN 0.576 nan 8.150 nan 0.000 0.443 350 N N 0.550 119.139 118.700 -0.184 0.000 2.039 350 N HA -0.157 4.582 4.740 -0.000 0.000 0.193 350 N C 1.530 176.951 175.510 -0.148 0.000 1.044 350 N CA 1.567 54.572 53.050 -0.075 0.000 0.847 350 N CB -0.536 37.946 38.487 -0.009 0.000 1.030 350 N HN 0.492 nan 8.380 nan 0.000 0.422 351 K N 0.541 120.824 120.400 -0.194 0.000 2.189 351 K HA -0.171 4.149 4.320 -0.000 0.000 0.207 351 K C 1.984 178.403 176.600 -0.301 0.000 1.046 351 K CA 0.891 57.049 56.287 -0.215 0.000 0.928 351 K CB -0.280 32.089 32.500 -0.218 0.000 0.720 351 K HN 0.101 nan 8.250 nan 0.000 0.458 352 L N 0.004 120.919 121.223 -0.513 0.000 2.127 352 L HA -0.073 4.266 4.340 -0.000 0.000 0.203 352 L C 1.970 178.700 176.870 -0.232 0.000 1.080 352 L CA 1.556 56.089 54.840 -0.511 0.000 0.768 352 L CB -0.253 41.305 42.059 -0.836 0.000 0.924 352 L HN 0.175 nan 8.230 nan 0.000 0.444 353 H N -0.604 118.398 119.070 -0.113 0.000 2.299 353 H HA -0.114 4.442 4.556 0.000 0.000 0.302 353 H C 1.930 177.269 175.328 0.018 0.000 1.078 353 H CA 1.421 57.454 56.048 -0.024 0.000 1.323 353 H CB 0.008 29.755 29.762 -0.025 0.000 1.381 353 H HN 0.184 nan 8.280 nan 0.000 0.498 354 K N 0.362 120.824 120.400 0.103 0.000 2.293 354 K HA -0.135 4.185 4.320 -0.000 0.000 0.204 354 K C 1.953 178.572 176.600 0.032 0.000 1.045 354 K CA 0.924 57.240 56.287 0.049 0.000 0.933 354 K CB 0.085 32.590 32.500 0.008 0.000 0.736 354 K HN 0.305 nan 8.250 nan 0.000 0.463 355 A N -0.680 122.157 122.820 0.028 0.000 2.220 355 A HA -0.014 4.306 4.320 -0.000 0.000 0.211 355 A C 1.632 179.266 177.584 0.083 0.000 1.176 355 A CA 0.067 52.115 52.037 0.020 0.000 0.834 355 A CB -0.178 18.805 19.000 -0.027 0.000 0.868 355 A HN 0.322 nan 8.150 nan 0.000 0.488 356 Y N 0.434 120.729 120.300 -0.009 0.000 2.206 356 Y HA -0.042 4.507 4.550 -0.001 0.000 0.292 356 Y C 1.723 177.623 175.900 -0.000 0.000 1.123 356 Y CA 1.169 59.271 58.100 0.003 0.000 1.142 356 Y CB -0.321 38.156 38.460 0.029 0.000 1.006 356 Y HN 0.196 nan 8.280 nan 0.000 0.518 357 L N 0.736 121.958 121.223 -0.002 0.000 2.010 357 L HA -0.299 4.041 4.340 -0.000 0.000 0.219 357 L C 0.914 177.722 176.870 -0.103 0.000 1.077 357 L CA 1.719 56.515 54.840 -0.074 0.000 0.773 357 L CB -1.372 40.684 42.059 -0.004 0.000 0.892 357 L HN 0.257 nan 8.230 nan 0.000 0.436 358 N N 0.000 118.665 118.700 -0.059 0.000 0.000 358 N HA 0.000 4.740 4.740 -0.000 0.000 0.000 358 N CA 0.000 53.017 53.050 -0.055 0.000 0.000 358 N CB 0.000 38.468 38.487 -0.032 0.000 0.000 358 N HN 0.000 nan 8.380 nan 0.000 0.000