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 2k05_1_D DATA FIRST_RESID 301 DATA SEQUENCE MEGISIXTSD NXTEEMGSGD XDSMKEPAFR EENANFNK 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 301 M HA 0.000 4.483 4.480 0.005 0.000 0.227 301 M C 0.000 176.302 176.300 0.004 0.000 1.140 301 M CA 0.000 55.303 55.300 0.004 0.000 0.988 301 M CB 0.000 32.602 32.600 0.004 0.000 1.302 302 E N 1.752 121.954 120.200 0.004 0.000 2.498 302 E HA 0.208 4.560 4.350 0.003 0.000 0.203 302 E C 0.989 177.591 176.600 0.004 0.000 1.013 302 E CA -0.441 55.961 56.400 0.004 0.000 0.927 302 E CB 0.851 30.553 29.700 0.003 0.000 1.012 302 E HN 0.149 8.512 8.360 0.004 0.000 0.482 303 G N 0.794 109.597 108.800 0.005 0.000 2.776 303 G HA2 -0.105 3.858 3.960 0.005 0.000 0.209 303 G HA3 -0.105 3.859 3.960 0.007 0.000 0.209 303 G C 0.623 175.526 174.900 0.006 0.000 1.145 303 G CA 1.343 46.446 45.100 0.006 0.000 0.791 303 G HN -0.113 8.117 8.290 0.005 0.064 0.530 304 I N -1.650 118.923 120.570 0.005 0.000 3.968 304 I HA 0.042 4.215 4.170 0.005 0.000 0.328 304 I C -0.869 175.250 176.117 0.003 0.000 1.290 304 I CA -0.562 60.740 61.300 0.004 0.000 1.163 304 I CB 0.377 38.379 38.000 0.004 0.000 1.024 304 I HN -0.581 7.557 8.210 0.004 0.075 0.413 305 S N 1.990 117.692 115.700 0.003 0.000 2.465 305 S HA -0.079 4.393 4.470 0.002 0.000 0.280 305 S C 0.357 174.958 174.600 0.003 0.000 1.232 305 S CA 0.750 58.951 58.200 0.003 0.000 1.066 305 S CB -0.106 63.095 63.200 0.002 0.000 0.929 305 S HN -0.536 7.603 8.310 0.003 0.174 0.494 309 S N 4.430 120.131 115.700 0.002 0.000 2.779 309 S HA 0.359 4.830 4.470 0.002 0.000 0.293 309 S C -1.423 173.179 174.600 0.002 0.000 1.150 309 S CA 0.469 58.670 58.200 0.002 0.000 1.057 309 S CB 1.261 64.462 63.200 0.002 0.000 1.021 309 S HN 0.154 8.465 8.310 0.002 0.000 0.485 310 D N 2.210 122.611 120.400 0.002 0.000 2.710 310 D HA -0.012 4.629 4.640 0.002 0.000 0.276 310 D C -1.268 175.033 176.300 0.001 0.000 1.267 310 D CA 0.269 54.270 54.000 0.002 0.000 0.772 310 D CB 0.795 41.596 40.800 0.001 0.000 1.299 310 D HN -0.243 8.128 8.370 0.002 0.000 0.421 314 E N 4.920 125.121 120.200 0.002 0.000 2.274 314 E HA 0.205 4.557 4.350 0.002 0.000 0.269 314 E C -1.391 175.210 176.600 0.002 0.000 0.891 314 E CA -0.387 56.014 56.400 0.002 0.000 0.784 314 E CB 1.915 31.617 29.700 0.002 0.000 1.225 314 E HN 0.233 8.594 8.360 0.002 0.000 0.412 315 E N 4.051 124.252 120.200 0.002 0.000 2.259 315 E HA 0.003 4.354 4.350 0.002 0.000 0.281 315 E C -0.101 176.500 176.600 0.002 0.000 1.037 315 E CA -0.179 56.222 56.400 0.002 0.000 0.854 315 E CB 0.486 30.186 29.700 0.002 0.000 1.051 315 E HN 0.227 8.588 8.360 0.002 0.000 0.409 316 M N 4.063 123.664 119.600 0.002 0.000 2.268 316 M HA -0.037 4.444 4.480 0.002 0.000 0.349 316 M C 0.774 177.075 176.300 0.002 0.000 1.485 316 M CA 0.211 55.512 55.300 0.002 0.000 1.094 316 M CB 0.020 32.621 32.600 0.002 0.000 1.843 316 M HN 0.404 8.695 8.290 0.002 0.000 0.460 317 G N 3.290 112.092 108.800 0.002 0.000 2.664 317 G HA2 -0.033 3.928 3.960 0.002 0.000 0.216 317 G HA3 -0.033 3.928 3.960 0.002 0.000 0.216 317 G C -0.700 174.201 174.900 0.002 0.000 1.243 317 G CA 0.149 45.250 45.100 0.002 0.000 0.859 317 G HN 0.571 8.863 8.290 0.002 0.000 0.574 318 S N -0.852 114.850 115.700 0.002 0.000 2.578 318 S HA 0.050 4.522 4.470 0.003 0.000 0.285 318 S C -0.851 173.750 174.600 0.003 0.000 1.126 318 S CA -0.651 57.550 58.200 0.003 0.000 0.878 318 S CB 1.248 64.449 63.200 0.002 0.000 1.091 318 S HN -0.396 7.915 8.310 0.003 0.000 0.450 319 G N 3.453 112.255 108.800 0.003 0.000 2.365 319 G HA2 0.102 4.064 3.960 0.004 0.000 0.293 319 G HA3 0.102 4.064 3.960 0.004 0.000 0.293 319 G C -1.900 173.002 174.900 0.004 0.000 1.128 319 G CA 0.092 45.195 45.100 0.004 0.000 0.971 319 G HN 0.198 8.490 8.290 0.003 0.000 0.422 323 S N -1.121 114.583 115.700 0.007 0.000 2.981 323 S HA -0.202 4.272 4.470 0.007 0.000 0.274 323 S C -0.684 173.921 174.600 0.007 0.000 1.297 323 S CA 1.545 59.749 58.200 0.007 0.000 1.266 323 S CB 0.210 63.414 63.200 0.006 0.000 1.542 323 S HN -0.062 8.253 8.310 0.007 0.000 0.674 324 M N 0.597 120.201 119.600 0.008 0.000 2.167 324 M HA 0.165 4.650 4.480 0.009 0.000 0.218 324 M C -1.777 174.529 176.300 0.010 0.000 0.968 324 M CA 0.511 55.816 55.300 0.008 0.000 1.004 324 M CB 0.340 32.944 32.600 0.007 0.000 2.485 324 M HN -0.497 7.699 8.290 0.008 0.099 0.404 325 K N 2.116 122.523 120.400 0.012 0.000 2.533 325 K HA 0.541 4.869 4.320 0.013 0.000 0.284 325 K C -1.419 175.191 176.600 0.017 0.000 1.025 325 K CA -0.581 55.714 56.287 0.014 0.000 0.900 325 K CB 3.809 36.318 32.500 0.015 0.000 1.519 325 K HN 0.280 8.538 8.250 0.012 0.000 0.432 326 E N -0.204 120.009 120.200 0.021 0.000 2.433 326 E HA 0.498 4.864 4.350 0.027 0.000 0.264 326 E C -2.400 174.223 176.600 0.039 0.000 0.960 326 E CA -1.540 54.877 56.400 0.027 0.000 0.866 326 E CB 0.531 30.245 29.700 0.024 0.000 1.615 326 E HN 0.216 8.589 8.360 0.021 0.000 0.442 327 P HA 0.162 4.624 4.420 0.070 0.000 0.274 327 P C -1.538 175.817 177.300 0.092 0.000 1.231 327 P CA -0.525 62.626 63.100 0.084 0.000 0.790 327 P CB 1.658 33.438 31.700 0.133 0.000 0.951 328 A N 0.047 122.925 122.820 0.097 0.000 2.348 328 A HA -0.038 4.338 4.320 0.094 0.000 0.224 328 A C 0.218 177.914 177.584 0.186 0.000 1.227 328 A CA -0.127 51.972 52.037 0.103 0.000 0.885 328 A CB -0.053 18.984 19.000 0.061 0.000 0.933 328 A HN 0.226 8.422 8.150 0.078 0.000 0.506 329 F N -2.639 117.313 119.950 0.004 0.000 2.546 329 F HA -0.503 4.026 4.527 0.003 0.000 0.723 329 F C -0.903 174.900 175.800 0.004 0.000 0.485 329 F CA 1.988 59.990 58.000 0.003 0.000 0.728 329 F CB -0.439 38.563 39.000 0.003 0.000 1.601 329 F HN 0.004 8.327 8.300 0.206 0.100 0.271 330 R N 0.111 120.539 120.500 -0.121 0.000 2.867 330 R HA 0.158 4.289 4.340 -0.348 0.000 0.227 330 R C -1.583 174.675 176.300 -0.070 0.000 1.372 330 R CA -1.450 54.526 56.100 -0.206 0.000 1.083 330 R CB 1.317 31.531 30.300 -0.142 0.000 1.596 330 R HN -0.462 7.862 8.270 0.157 0.040 0.522 331 E N 0.146 120.309 120.200 -0.062 0.000 2.708 331 E HA -0.170 4.162 4.350 -0.030 0.000 0.260 331 E C 0.031 176.631 176.600 -0.000 0.000 0.937 331 E CA 1.046 57.430 56.400 -0.026 0.000 0.953 331 E CB -0.269 29.420 29.700 -0.019 0.000 0.915 331 E HN 0.079 8.388 8.360 -0.085 0.000 0.487 332 E N 1.079 121.283 120.200 0.007 0.000 2.307 332 E HA -0.113 4.249 4.350 0.020 0.000 0.195 332 E C -0.641 175.972 176.600 0.021 0.000 0.975 332 E CA 0.436 56.847 56.400 0.017 0.000 0.878 332 E CB 0.473 30.185 29.700 0.020 0.000 0.845 332 E HN 0.198 8.560 8.360 0.003 0.000 0.488 333 N N -0.778 117.938 118.700 0.027 0.000 2.371 333 N HA 0.147 4.904 4.740 0.029 0.000 0.291 333 N C -0.495 175.039 175.510 0.041 0.000 1.053 333 N CA -0.633 52.442 53.050 0.042 0.000 0.870 333 N CB 0.868 39.401 38.487 0.077 0.000 1.503 333 N HN -0.521 7.872 8.380 0.022 0.000 0.485 334 A N 3.315 126.157 122.820 0.036 0.000 1.841 334 A HA -0.115 4.218 4.320 0.022 0.000 0.216 334 A C 0.384 178.000 177.584 0.052 0.000 1.199 334 A CA 1.863 53.920 52.037 0.033 0.000 0.621 334 A CB 0.183 19.197 19.000 0.023 0.000 0.835 334 A HN 0.412 8.577 8.150 0.025 0.000 0.445 335 N N -4.864 113.891 118.700 0.091 0.000 3.321 335 N HA -0.016 4.774 4.740 0.083 0.000 0.217 335 N C -2.113 173.521 175.510 0.207 0.000 1.405 335 N CA 0.722 53.835 53.050 0.105 0.000 0.799 335 N CB 1.075 39.602 38.487 0.066 0.000 1.619 335 N HN -0.285 8.235 8.380 0.109 -0.075 0.648 336 F N 5.090 125.038 119.950 -0.003 0.000 2.656 336 F HA 0.235 4.761 4.527 -0.002 0.000 0.363 336 F C -1.036 174.763 175.800 -0.003 0.000 1.313 336 F CA 0.392 58.391 58.000 -0.002 0.000 1.089 336 F CB 0.697 39.697 39.000 -0.001 0.000 1.247 336 F HN -0.116 8.299 8.300 0.191 0.000 0.509 337 N N 0.956 119.629 118.700 -0.045 0.000 2.289 337 N HA -0.237 4.479 4.740 -0.041 0.000 0.184 337 N C -0.163 175.247 175.510 -0.167 0.000 1.016 337 N CA 1.591 54.596 53.050 -0.076 0.000 0.872 337 N CB 0.432 38.899 38.487 -0.033 0.000 0.973 337 N HN 0.353 8.739 8.380 0.011 0.000 0.433 338 K N 0.000 120.255 120.400 -0.242 0.000 0.000 338 K HA 0.000 4.210 4.320 -0.183 0.000 0.000 338 K CA 0.000 56.136 56.287 -0.252 0.000 0.000 338 K CB 0.000 32.400 32.500 -0.167 0.000 0.000 338 K HN 0.000 8.074 8.250 -0.232 0.037 0.000