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_F DATA FIRST_RESID 322 DATA SEQUENCE PHMADLLLNS TQFVQAFTYL IQNDKEFANK LHKAYLNGCS NLLLD 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 322 P HA 0.000 nan 4.420 nan 0.000 0.216 322 P C 0.000 177.360 177.300 0.100 0.000 1.155 322 P CA 0.000 63.132 63.100 0.053 0.000 0.800 322 P CB 0.000 31.715 31.700 0.026 0.000 0.726 323 H N 3.195 122.264 119.070 -0.001 0.000 2.969 323 H HA 0.267 4.823 4.556 0.000 0.000 0.269 323 H C 1.552 176.880 175.328 0.001 0.000 1.223 323 H CA -0.157 55.891 56.048 -0.000 0.000 1.400 323 H CB 0.533 30.296 29.762 0.000 0.000 1.500 323 H HN 0.220 nan 8.280 nan 0.000 0.486 324 M N 3.059 122.550 119.600 -0.182 0.000 2.128 324 M HA -0.270 4.210 4.480 -0.000 0.000 0.253 324 M C 2.123 178.279 176.300 -0.240 0.000 1.079 324 M CA 1.810 57.004 55.300 -0.177 0.000 1.082 324 M CB -1.334 31.185 32.600 -0.135 0.000 1.335 324 M HN 0.745 nan 8.290 nan 0.000 0.401 325 A N -0.162 122.371 122.820 -0.477 0.000 2.070 325 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 325 A C 1.630 179.122 177.584 -0.153 0.000 1.159 325 A CA 1.641 53.486 52.037 -0.319 0.000 0.656 325 A CB -0.595 18.176 19.000 -0.383 0.000 0.800 325 A HN 0.456 nan 8.150 nan 0.000 0.453 326 D N -0.307 120.023 120.400 -0.118 0.000 2.363 326 D HA 0.025 4.665 4.640 -0.000 0.000 0.226 326 D C 1.584 177.879 176.300 -0.009 0.000 1.020 326 D CA 0.361 54.359 54.000 -0.002 0.000 0.892 326 D CB -0.032 40.805 40.800 0.062 0.000 0.900 326 D HN 0.469 nan 8.370 nan 0.000 0.531 327 L N -0.126 121.077 121.223 -0.033 0.000 2.240 327 L HA -0.022 4.318 4.340 -0.000 0.000 0.211 327 L C 0.477 177.348 176.870 0.001 0.000 1.106 327 L CA -0.090 54.741 54.840 -0.016 0.000 0.793 327 L CB -0.045 41.999 42.059 -0.026 0.000 0.927 327 L HN -0.012 nan 8.230 nan 0.000 0.446 328 L N 1.365 122.584 121.223 -0.007 0.000 2.628 328 L HA -0.074 4.266 4.340 -0.000 0.000 0.274 328 L C 0.047 176.935 176.870 0.031 0.000 1.209 328 L CA 1.007 55.852 54.840 0.008 0.000 0.930 328 L CB -0.124 41.929 42.059 -0.010 0.000 1.183 328 L HN 0.001 nan 8.230 nan 0.000 0.492 329 L N 4.026 125.288 121.223 0.065 0.000 2.334 329 L HA 0.355 4.695 4.340 -0.000 0.000 0.277 329 L C 0.441 177.358 176.870 0.077 0.000 1.075 329 L CA -0.952 53.947 54.840 0.098 0.000 0.804 329 L CB 0.917 43.091 42.059 0.192 0.000 1.174 329 L HN 0.713 nan 8.230 nan 0.000 0.438 330 N N -0.020 118.724 118.700 0.074 0.000 2.347 330 N HA 0.034 4.774 4.740 -0.000 0.000 0.253 330 N C 0.853 176.424 175.510 0.102 0.000 1.274 330 N CA -0.087 52.997 53.050 0.056 0.000 0.941 330 N CB 0.529 39.042 38.487 0.042 0.000 1.200 330 N HN 0.613 nan 8.380 nan 0.000 0.514 331 S N -1.451 114.293 115.700 0.073 0.000 2.399 331 S HA -0.165 4.305 4.470 -0.000 0.000 0.231 331 S C 1.407 176.113 174.600 0.177 0.000 1.022 331 S CA 1.372 59.643 58.200 0.119 0.000 0.983 331 S CB -1.201 62.031 63.200 0.053 0.000 0.803 331 S HN 0.677 nan 8.310 nan 0.000 0.480 332 T N 2.507 117.130 114.554 0.115 0.000 2.770 332 T HA -0.063 4.287 4.350 -0.000 0.000 0.263 332 T C 2.015 176.780 174.700 0.108 0.000 1.039 332 T CA 1.536 63.694 62.100 0.096 0.000 1.142 332 T CB -0.454 68.450 68.868 0.061 0.000 0.868 332 T HN 0.541 nan 8.240 nan 0.000 0.435 333 Q N 0.129 119.996 119.800 0.110 0.000 2.096 333 Q HA -0.098 4.242 4.340 -0.000 0.000 0.204 333 Q C 2.031 178.121 176.000 0.150 0.000 0.982 333 Q CA 1.446 57.312 55.803 0.105 0.000 0.850 333 Q CB -0.435 28.358 28.738 0.092 0.000 0.901 333 Q HN 0.472 nan 8.270 nan 0.000 0.422 334 F N 0.721 120.708 119.950 0.061 0.000 2.095 334 F HA -0.240 4.287 4.527 -0.000 0.000 0.298 334 F C 1.992 177.881 175.800 0.148 0.000 1.104 334 F CA 1.198 59.257 58.000 0.099 0.000 1.232 334 F CB -0.252 38.798 39.000 0.084 0.000 0.987 334 F HN -0.179 nan 8.300 nan 0.000 0.475 335 V N 0.432 120.398 119.914 0.088 0.000 2.427 335 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 335 V C 2.351 178.453 176.094 0.012 0.000 1.051 335 V CA 2.060 64.360 62.300 -0.001 0.000 1.048 335 V CB -0.711 31.154 31.823 0.071 0.000 0.666 335 V HN 0.528 nan 8.190 nan 0.000 0.456 336 Q N 0.468 120.290 119.800 0.037 0.000 2.046 336 Q HA -0.165 4.175 4.340 -0.000 0.000 0.200 336 Q C 2.196 178.229 176.000 0.055 0.000 0.975 336 Q CA 2.173 58.007 55.803 0.051 0.000 0.836 336 Q CB -0.403 28.361 28.738 0.043 0.000 0.896 336 Q HN 0.543 nan 8.270 nan 0.000 0.428 337 A N 0.315 123.138 122.820 0.005 0.000 1.865 337 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 337 A C 1.949 179.524 177.584 -0.016 0.000 1.191 337 A CA 1.504 53.528 52.037 -0.021 0.000 0.623 337 A CB -1.140 17.826 19.000 -0.056 0.000 0.826 337 A HN 0.619 nan 8.150 nan 0.000 0.444 338 F N 1.236 121.018 119.950 -0.279 0.000 2.102 338 F HA -0.138 4.389 4.527 -0.000 0.000 0.298 338 F C 2.638 178.418 175.800 -0.035 0.000 1.105 338 F CA 2.199 60.064 58.000 -0.226 0.000 1.239 338 F CB -0.799 37.907 39.000 -0.490 0.000 0.991 338 F HN 0.230 nan 8.300 nan 0.000 0.474 339 T N -0.501 114.204 114.554 0.251 0.000 2.624 339 T HA -0.343 4.007 4.350 -0.000 0.000 0.268 339 T C 1.668 176.436 174.700 0.113 0.000 1.041 339 T CA 2.101 64.304 62.100 0.171 0.000 1.159 339 T CB -1.005 67.929 68.868 0.110 0.000 0.863 339 T HN 0.468 nan 8.240 nan 0.000 0.434 340 Y N 1.368 121.675 120.300 0.011 0.000 2.165 340 Y HA -0.099 4.451 4.550 0.000 0.000 0.286 340 Y C 2.113 178.002 175.900 -0.020 0.000 1.155 340 Y CA 1.203 59.296 58.100 -0.012 0.000 1.164 340 Y CB -0.353 38.089 38.460 -0.030 0.000 0.978 340 Y HN 0.137 nan 8.280 nan 0.000 0.513 341 L N -0.638 120.632 121.223 0.077 0.000 2.005 341 L HA -0.202 4.138 4.340 -0.000 0.000 0.207 341 L C 2.491 179.407 176.870 0.076 0.000 1.072 341 L CA 1.598 56.446 54.840 0.013 0.000 0.744 341 L CB -0.650 41.315 42.059 -0.157 0.000 0.895 341 L HN 0.280 nan 8.230 nan 0.000 0.433 342 I N -0.258 120.367 120.570 0.091 0.000 2.335 342 I HA -0.366 3.804 4.170 -0.000 0.000 0.251 342 I C 2.487 178.581 176.117 -0.038 0.000 1.129 342 I CA 1.498 62.812 61.300 0.024 0.000 1.402 342 I CB 0.067 38.086 38.000 0.032 0.000 1.069 342 I HN 0.378 nan 8.210 nan 0.000 0.424 343 Q N -0.254 119.493 119.800 -0.088 0.000 2.245 343 Q HA -0.078 4.262 4.340 -0.000 0.000 0.201 343 Q C 1.493 177.375 176.000 -0.197 0.000 0.955 343 Q CA 1.123 56.839 55.803 -0.146 0.000 0.870 343 Q CB 0.124 28.761 28.738 -0.168 0.000 0.945 343 Q HN 0.577 nan 8.270 nan 0.000 0.461 344 N N -0.239 118.302 118.700 -0.265 0.000 2.382 344 N HA -0.035 4.705 4.740 -0.000 0.000 0.200 344 N C -0.322 175.123 175.510 -0.109 0.000 1.122 344 N CA 0.205 53.102 53.050 -0.254 0.000 0.870 344 N CB 0.663 38.850 38.487 -0.501 0.000 1.176 344 N HN 0.051 nan 8.380 nan 0.000 0.474 345 D N 1.968 122.342 120.400 -0.043 0.000 2.441 345 D HA 0.150 4.790 4.640 -0.000 0.000 0.221 345 D C 0.812 177.148 176.300 0.060 0.000 1.156 345 D CA -0.013 54.004 54.000 0.028 0.000 0.896 345 D CB 0.865 41.694 40.800 0.048 0.000 1.028 345 D HN -0.032 nan 8.370 nan 0.000 0.509 346 K N 2.268 122.681 120.400 0.021 0.000 2.026 346 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 346 K C 1.660 178.284 176.600 0.041 0.000 1.048 346 K CA 0.816 57.111 56.287 0.014 0.000 0.929 346 K CB 0.176 32.675 32.500 -0.001 0.000 0.713 346 K HN 0.479 nan 8.250 nan 0.000 0.439 347 E N 0.405 120.640 120.200 0.058 0.000 2.097 347 E HA -0.239 4.111 4.350 -0.000 0.000 0.196 347 E C 1.899 178.575 176.600 0.128 0.000 1.000 347 E CA 1.226 57.671 56.400 0.075 0.000 0.804 347 E CB -0.091 29.648 29.700 0.065 0.000 0.740 347 E HN 0.200 nan 8.360 nan 0.000 0.454 348 F N 1.192 121.120 119.950 -0.037 0.000 2.075 348 F HA -0.136 4.391 4.527 -0.000 0.000 0.297 348 F C 2.181 177.961 175.800 -0.034 0.000 1.113 348 F CA 1.635 59.602 58.000 -0.054 0.000 1.218 348 F CB -0.873 38.061 39.000 -0.110 0.000 0.984 348 F HN 0.057 nan 8.300 nan 0.000 0.472 349 A N 0.034 122.787 122.820 -0.113 0.000 1.902 349 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 349 A C 2.048 179.571 177.584 -0.103 0.000 1.181 349 A CA 1.877 53.786 52.037 -0.214 0.000 0.623 349 A CB -1.279 17.654 19.000 -0.111 0.000 0.818 349 A HN 0.573 nan 8.150 nan 0.000 0.443 350 N N -0.186 118.504 118.700 -0.017 0.000 2.166 350 N HA -0.171 4.569 4.740 -0.000 0.000 0.186 350 N C 1.602 177.145 175.510 0.055 0.000 1.019 350 N CA 1.930 55.016 53.050 0.060 0.000 0.856 350 N CB -0.252 38.270 38.487 0.058 0.000 0.993 350 N HN 0.526 nan 8.380 nan 0.000 0.426 351 K N -0.025 120.381 120.400 0.011 0.000 2.097 351 K HA -0.081 4.239 4.320 -0.000 0.000 0.206 351 K C 1.911 178.507 176.600 -0.006 0.000 1.049 351 K CA 1.145 57.439 56.287 0.012 0.000 0.933 351 K CB -0.199 32.323 32.500 0.037 0.000 0.717 351 K HN 0.293 nan 8.250 nan 0.000 0.442 352 L N -0.084 121.093 121.223 -0.076 0.000 2.156 352 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 352 L C 2.681 179.597 176.870 0.075 0.000 1.095 352 L CA 0.933 55.746 54.840 -0.046 0.000 0.770 352 L CB -0.578 41.380 42.059 -0.169 0.000 0.914 352 L HN 0.368 nan 8.230 nan 0.000 0.439 353 H N 1.084 120.144 119.070 -0.018 0.000 2.357 353 H HA -0.144 4.412 4.556 -0.000 0.000 0.301 353 H C 2.057 177.465 175.328 0.133 0.000 1.082 353 H CA 1.501 57.588 56.048 0.066 0.000 1.342 353 H CB 0.407 30.185 29.762 0.027 0.000 1.389 353 H HN 0.212 nan 8.280 nan 0.000 0.511 354 K N 0.284 120.654 120.400 -0.051 0.000 2.148 354 K HA -0.028 4.292 4.320 -0.000 0.000 0.204 354 K C 2.389 178.952 176.600 -0.062 0.000 1.050 354 K CA 0.760 56.976 56.287 -0.118 0.000 0.942 354 K CB 0.016 32.485 32.500 -0.051 0.000 0.724 354 K HN 0.252 nan 8.250 nan 0.000 0.446 355 A N 1.021 123.845 122.820 0.006 0.000 1.873 355 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 355 A C 2.095 179.704 177.584 0.041 0.000 1.193 355 A CA 1.852 53.906 52.037 0.029 0.000 0.629 355 A CB -1.023 18.011 19.000 0.057 0.000 0.826 355 A HN 0.487 nan 8.150 nan 0.000 0.447 356 Y N 0.700 120.966 120.300 -0.056 0.000 2.097 356 Y HA -0.233 4.317 4.550 0.000 0.000 0.282 356 Y C 1.981 177.832 175.900 -0.083 0.000 1.152 356 Y CA 1.964 60.035 58.100 -0.048 0.000 1.136 356 Y CB -0.567 37.888 38.460 -0.010 0.000 0.975 356 Y HN 0.231 nan 8.280 nan 0.000 0.498 357 L N 0.369 121.369 121.223 -0.372 0.000 1.971 357 L HA -0.344 3.996 4.340 -0.000 0.000 0.215 357 L C 2.280 178.975 176.870 -0.291 0.000 1.072 357 L CA 1.944 56.518 54.840 -0.443 0.000 0.758 357 L CB -0.903 40.955 42.059 -0.334 0.000 0.889 357 L HN 0.325 nan 8.230 nan 0.000 0.433 358 N N 0.396 118.989 118.700 -0.178 0.000 2.142 358 N HA -0.125 4.615 4.740 -0.000 0.000 0.186 358 N C 1.856 177.304 175.510 -0.105 0.000 1.023 358 N CA 1.436 54.416 53.050 -0.116 0.000 0.852 358 N CB -0.941 37.502 38.487 -0.073 0.000 0.998 358 N HN 0.381 nan 8.380 nan 0.000 0.424 359 G N 0.847 109.590 108.800 -0.095 0.000 2.529 359 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.219 359 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.219 359 G C 1.808 176.651 174.900 -0.094 0.000 1.177 359 G CA 1.281 46.340 45.100 -0.068 0.000 0.773 359 G HN 0.403 nan 8.290 nan 0.000 0.573 360 C N 0.399 119.596 119.300 -0.171 0.000 2.466 360 C HA 0.080 4.540 4.460 -0.000 0.000 0.278 360 C C 3.403 178.315 174.990 -0.128 0.000 1.288 360 C CA 1.004 59.921 59.018 -0.168 0.000 1.722 360 C CB -0.808 26.759 27.740 -0.289 0.000 2.017 360 C HN 0.442 nan 8.230 nan 0.000 0.488 361 S N 2.223 117.839 115.700 -0.139 0.000 2.351 361 S HA -0.178 4.292 4.470 -0.000 0.000 0.220 361 S C 1.590 176.149 174.600 -0.068 0.000 1.035 361 S CA 1.672 59.813 58.200 -0.098 0.000 1.031 361 S CB -0.567 62.575 63.200 -0.098 0.000 0.928 361 S HN 0.628 nan 8.310 nan 0.000 0.433 362 N N 1.818 120.480 118.700 -0.063 0.000 2.272 362 N HA -0.018 4.722 4.740 -0.000 0.000 0.185 362 N C 1.528 177.016 175.510 -0.036 0.000 1.014 362 N CA 0.568 53.592 53.050 -0.043 0.000 0.870 362 N CB -0.680 37.785 38.487 -0.037 0.000 0.975 362 N HN 0.343 nan 8.380 nan 0.000 0.433 363 L N 0.304 121.502 121.223 -0.041 0.000 2.043 363 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 363 L C 1.898 178.751 176.870 -0.027 0.000 1.075 363 L CA 1.156 55.977 54.840 -0.031 0.000 0.752 363 L CB -0.382 41.657 42.059 -0.033 0.000 0.891 363 L HN 0.201 nan 8.230 nan 0.000 0.432 364 L N -1.192 120.011 121.223 -0.033 0.000 2.270 364 L HA -0.025 4.315 4.340 -0.000 0.000 0.210 364 L C 0.786 177.642 176.870 -0.023 0.000 1.104 364 L CA -0.288 54.535 54.840 -0.027 0.000 0.804 364 L CB -0.268 41.772 42.059 -0.031 0.000 0.937 364 L HN 0.101 nan 8.230 nan 0.000 0.450 365 L N 1.179 122.387 121.223 -0.025 0.000 2.525 365 L HA -0.040 4.300 4.340 -0.000 0.000 0.278 365 L C 0.627 177.487 176.870 -0.016 0.000 1.218 365 L CA 0.794 55.622 54.840 -0.021 0.000 0.878 365 L CB -0.235 41.810 42.059 -0.023 0.000 1.127 365 L HN 0.023 nan 8.230 nan 0.000 0.492 366 D N 0.000 120.392 120.400 -0.014 0.000 6.856 366 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 366 D CA 0.000 53.993 54.000 -0.011 0.000 0.868 366 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 366 D HN 0.000 nan 8.370 nan 0.000 0.683