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 2k04_1_D DATA FIRST_RESID 301 DATA SEQUENCE MEGISIYTSD NYTEEMGSGD YDSMKEPAFR 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 4.480 4.480 -0.000 0.000 0.227 301 M C 0.000 176.292 176.300 -0.013 0.000 1.140 301 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 301 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 302 E N 3.964 124.154 120.200 -0.017 0.000 2.328 302 E HA 0.021 4.360 4.350 -0.018 0.000 0.265 302 E C 0.552 177.136 176.600 -0.027 0.000 1.057 302 E CA -0.242 56.145 56.400 -0.021 0.000 0.916 302 E CB 0.354 30.040 29.700 -0.023 0.000 0.993 302 E HN 0.042 8.392 8.360 -0.017 0.000 0.446 303 G N 5.153 113.939 108.800 -0.024 0.000 3.316 303 G HA2 0.071 4.010 3.960 -0.035 0.000 0.255 303 G HA3 0.071 4.017 3.960 -0.023 0.000 0.255 303 G C -0.488 174.394 174.900 -0.030 0.000 0.880 303 G CA -0.488 44.595 45.100 -0.028 0.000 1.956 303 G HN 0.489 8.767 8.290 -0.020 0.000 0.634 304 I N 1.311 121.858 120.570 -0.037 0.000 2.110 304 I HA -0.277 3.876 4.170 -0.028 0.000 0.236 304 I C 0.638 176.730 176.117 -0.041 0.000 1.068 304 I CA 1.868 63.147 61.300 -0.036 0.000 1.333 304 I CB 0.414 38.389 38.000 -0.041 0.000 1.054 304 I HN -0.203 7.909 8.210 -0.041 0.074 0.402 305 S N -5.769 109.895 115.700 -0.060 0.000 2.688 305 S HA 0.042 4.481 4.470 -0.051 0.000 0.269 305 S C -0.910 173.617 174.600 -0.122 0.000 1.060 305 S CA -0.281 57.879 58.200 -0.067 0.000 0.844 305 S CB 0.807 63.978 63.200 -0.048 0.000 1.095 305 S HN -0.411 7.855 8.310 -0.073 0.000 0.466 306 I N -2.822 117.670 120.570 -0.129 0.000 4.200 306 I HA 0.340 4.286 4.170 -0.374 0.000 0.243 306 I C -1.036 174.933 176.117 -0.247 0.000 1.441 306 I CA -1.119 60.034 61.300 -0.246 0.000 1.105 306 I CB 0.716 38.639 38.000 -0.130 0.000 1.562 306 I HN -0.290 7.874 8.210 -0.076 0.000 0.617 307 Y N -0.527 119.775 120.300 0.003 0.000 2.397 307 Y HA 0.041 4.595 4.550 0.007 0.000 0.335 307 Y C 1.705 177.611 175.900 0.011 0.000 1.213 307 Y CA 0.343 58.448 58.100 0.008 0.000 1.391 307 Y CB 0.392 38.859 38.460 0.012 0.000 1.293 307 Y HN 0.049 8.154 8.280 -0.292 0.000 0.557 308 T N 1.363 116.016 114.554 0.164 0.000 2.759 308 T HA -0.195 4.194 4.350 0.066 0.000 0.269 308 T C -0.408 174.345 174.700 0.089 0.000 1.042 308 T CA 2.383 64.538 62.100 0.092 0.000 1.140 308 T CB 0.187 69.097 68.868 0.069 0.000 0.864 308 T HN 0.119 8.468 8.240 0.183 0.000 0.455 309 S N -0.034 115.730 115.700 0.106 0.000 2.536 309 S HA 0.146 4.667 4.470 0.085 0.000 0.246 309 S C -0.372 174.282 174.600 0.089 0.000 1.077 309 S CA -0.203 58.048 58.200 0.084 0.000 1.091 309 S CB 1.235 64.467 63.200 0.053 0.000 1.148 309 S HN -0.630 7.750 8.310 0.127 0.005 0.447 310 D N 5.215 125.688 120.400 0.121 0.000 2.106 310 D HA -0.142 4.526 4.640 0.048 0.000 0.203 310 D C -0.137 176.223 176.300 0.101 0.000 0.977 310 D CA 0.498 54.564 54.000 0.111 0.000 0.844 310 D CB 0.386 41.291 40.800 0.176 0.000 1.002 310 D HN 0.550 9.002 8.370 0.136 0.000 0.461 311 N N 0.076 118.843 118.700 0.111 0.000 2.641 311 N HA -0.377 4.418 4.740 0.091 0.000 0.267 311 N C -1.591 173.979 175.510 0.100 0.000 1.087 311 N CA 0.284 53.387 53.050 0.087 0.000 0.731 311 N CB -0.235 38.278 38.487 0.044 0.000 0.886 311 N HN -0.017 8.432 8.380 0.116 0.000 0.547 312 Y N 1.899 122.207 120.300 0.013 0.000 2.402 312 Y HA -0.003 4.599 4.550 -0.003 -0.054 0.333 312 Y C 0.405 176.308 175.900 0.005 0.000 1.076 312 Y CA 0.524 58.628 58.100 0.007 0.000 1.299 312 Y CB 0.719 39.189 38.460 0.018 0.000 1.197 312 Y HN -0.241 8.188 8.280 0.249 0.000 0.517 313 T N 10.298 124.446 114.554 -0.677 0.000 2.794 313 T HA 0.017 4.168 4.350 -0.332 0.000 0.304 313 T C -1.446 172.675 174.700 -0.966 0.000 0.973 313 T CA -0.508 61.244 62.100 -0.580 0.000 0.972 313 T CB 0.148 68.805 68.868 -0.351 0.000 0.952 313 T HN 0.089 7.955 8.240 -0.623 0.000 0.509 314 E N 5.313 125.177 120.200 -0.561 0.000 2.376 314 E HA -0.114 4.060 4.350 -0.293 0.000 0.266 314 E C -0.547 175.958 176.600 -0.158 0.000 1.009 314 E CA 0.337 56.584 56.400 -0.256 0.000 0.902 314 E CB 0.223 29.948 29.700 0.042 0.000 0.972 314 E HN 0.241 8.415 8.360 -0.310 0.000 0.439 315 E N 5.611 125.778 120.200 -0.055 0.000 2.127 315 E HA -0.126 4.186 4.350 -0.063 0.000 0.191 315 E C -0.432 176.174 176.600 0.009 0.000 0.964 315 E CA 1.052 57.437 56.400 -0.026 0.000 0.832 315 E CB 0.680 30.387 29.700 0.012 0.000 0.790 315 E HN 0.563 8.951 8.360 0.047 0.000 0.465 316 M N -3.269 116.357 119.600 0.043 0.000 2.813 316 M HA 0.061 4.558 4.480 0.027 0.000 0.270 316 M C -0.623 175.713 176.300 0.059 0.000 1.267 316 M CA -0.622 54.703 55.300 0.042 0.000 0.822 316 M CB 2.604 35.229 32.600 0.041 0.000 1.671 316 M HN -0.602 7.733 8.290 0.074 0.000 0.468 317 G N -1.186 107.642 108.800 0.047 0.000 2.673 317 G HA2 0.104 4.100 3.960 0.060 0.000 0.208 317 G HA3 0.104 4.087 3.960 0.039 0.000 0.208 317 G C -0.308 174.620 174.900 0.047 0.000 1.128 317 G CA 0.005 45.134 45.100 0.048 0.000 0.805 317 G HN 0.095 8.407 8.290 0.037 0.000 0.526 318 S N -2.479 113.247 115.700 0.043 0.000 3.849 318 S HA -0.221 4.274 4.470 0.041 0.000 0.654 318 S C -0.515 174.108 174.600 0.038 0.000 1.808 318 S CA 0.136 58.363 58.200 0.045 0.000 1.951 318 S CB 0.381 63.615 63.200 0.057 0.000 0.330 318 S HN -0.427 7.906 8.310 0.038 0.000 1.627 319 G N 1.003 109.828 108.800 0.040 0.000 5.233 319 G HA2 0.074 4.052 3.960 0.029 0.000 0.203 319 G HA3 0.074 4.046 3.960 0.021 0.000 0.203 319 G C -1.795 173.127 174.900 0.037 0.000 0.734 319 G CA 0.081 45.200 45.100 0.031 0.000 0.662 319 G HN 0.168 8.489 8.290 0.051 0.000 0.468 320 D N -1.453 118.984 120.400 0.062 0.000 10.822 320 D HA -0.255 4.444 4.640 0.098 0.000 0.356 320 D C -1.494 174.883 176.300 0.127 0.000 3.123 320 D CA 0.238 54.289 54.000 0.084 0.000 2.621 320 D CB 0.393 41.225 40.800 0.053 0.000 1.197 320 D HN -0.639 7.771 8.370 0.066 0.000 0.942 321 Y N 1.618 121.920 120.300 0.003 0.000 3.183 321 Y HA 0.071 4.623 4.550 0.002 0.000 0.200 321 Y C -0.449 175.451 175.900 0.001 0.000 0.912 321 Y CA 0.938 59.039 58.100 0.002 0.000 1.642 321 Y CB 1.300 39.761 38.460 0.002 0.000 1.447 321 Y HN 0.090 8.497 8.280 0.212 0.000 0.421 322 D N -2.298 118.299 120.400 0.328 0.000 3.158 322 D HA 0.122 4.833 4.640 0.119 0.000 0.314 322 D C -0.755 175.612 176.300 0.111 0.000 1.308 322 D CA -0.624 53.491 54.000 0.193 0.000 1.001 322 D CB 0.830 41.788 40.800 0.264 0.000 1.389 322 D HN -0.555 8.015 8.370 0.333 0.000 0.595 323 S N -0.185 115.562 115.700 0.079 0.000 2.580 323 S HA -0.103 4.394 4.470 0.045 0.000 0.266 323 S C -0.758 173.862 174.600 0.034 0.000 1.354 323 S CA 1.501 59.731 58.200 0.050 0.000 1.008 323 S CB 0.383 63.611 63.200 0.047 0.000 0.898 323 S HN 0.156 8.516 8.310 0.084 0.000 0.555 324 M N 1.562 121.174 119.600 0.021 0.000 2.727 324 M HA 0.512 4.991 4.480 -0.001 0.000 0.300 324 M C -1.553 174.745 176.300 -0.004 0.000 1.246 324 M CA -0.386 54.917 55.300 0.005 0.000 0.835 324 M CB 2.992 35.596 32.600 0.007 0.000 1.755 324 M HN 0.235 8.538 8.290 0.022 0.000 0.473 325 K N 0.697 121.086 120.400 -0.019 0.000 2.499 325 K HA 0.252 4.560 4.320 -0.020 0.000 0.284 325 K C -2.091 174.484 176.600 -0.042 0.000 1.039 325 K CA -0.176 56.094 56.287 -0.029 0.000 0.873 325 K CB 1.353 33.831 32.500 -0.037 0.000 1.545 325 K HN 0.276 8.512 8.250 -0.023 0.000 0.402 326 E N 0.909 121.077 120.200 -0.054 0.000 2.293 326 E HA 0.435 4.749 4.350 -0.060 0.000 0.270 326 E C -2.393 174.138 176.600 -0.115 0.000 0.879 326 E CA -1.926 54.436 56.400 -0.063 0.000 0.756 326 E CB 0.467 30.148 29.700 -0.032 0.000 1.208 326 E HN 0.016 8.343 8.360 -0.055 0.000 0.428 327 P HA 0.041 4.212 4.420 -0.415 0.000 0.268 327 P C -1.056 176.058 177.300 -0.309 0.000 1.204 327 P CA 0.135 62.987 63.100 -0.413 0.000 0.768 327 P CB 0.864 32.141 31.700 -0.704 0.000 0.842 328 A N 2.529 125.165 122.820 -0.307 0.000 2.390 328 A HA 0.041 4.393 4.320 0.053 0.000 0.225 328 A C -0.454 177.187 177.584 0.096 0.000 1.232 328 A CA -0.046 51.961 52.037 -0.050 0.000 0.964 328 A CB 0.689 19.666 19.000 -0.038 0.000 1.064 328 A HN 0.147 8.060 8.150 -0.395 0.000 0.525 329 F N -3.691 116.252 119.950 -0.012 0.000 3.069 329 F HA -0.280 4.241 4.527 -0.009 0.000 0.285 329 F C -1.055 174.739 175.800 -0.011 0.000 0.827 329 F CA 0.494 58.488 58.000 -0.010 0.000 1.108 329 F CB -1.027 37.967 39.000 -0.010 0.000 1.252 329 F HN -0.226 7.683 8.300 -0.553 0.059 0.483 330 R N -0.097 120.449 120.500 0.078 0.000 2.740 330 R HA 0.114 4.490 4.340 0.060 0.000 0.273 330 R C -0.904 175.399 176.300 0.005 0.000 0.998 330 R CA -1.186 54.942 56.100 0.048 0.000 0.900 330 R CB 2.017 32.343 30.300 0.043 0.000 1.223 330 R HN -0.622 7.607 8.270 0.013 0.048 0.466 331 E N 2.567 122.770 120.200 0.004 0.000 2.425 331 E HA -0.100 4.245 4.350 -0.009 0.000 0.258 331 E C -0.938 175.643 176.600 -0.031 0.000 1.151 331 E CA -0.022 56.373 56.400 -0.008 0.000 0.958 331 E CB 0.426 30.127 29.700 0.001 0.000 0.968 331 E HN 0.024 8.392 8.360 0.014 0.000 0.451 332 E N 0.803 120.974 120.200 -0.047 0.000 2.460 332 E HA 0.104 4.395 4.350 -0.097 0.000 0.249 332 E C -1.522 174.983 176.600 -0.159 0.000 0.962 332 E CA -0.158 56.180 56.400 -0.104 0.000 0.787 332 E CB 0.507 30.134 29.700 -0.121 0.000 1.341 332 E HN 0.239 8.582 8.360 -0.027 0.000 0.407 333 N N 5.834 124.447 118.700 -0.145 0.000 2.716 333 N HA 0.185 4.766 4.740 -0.266 0.000 0.253 333 N C -1.389 174.022 175.510 -0.165 0.000 1.170 333 N CA 0.529 53.484 53.050 -0.158 0.000 0.807 333 N CB 0.471 38.932 38.487 -0.043 0.000 1.183 333 N HN 0.305 8.621 8.380 -0.107 0.000 0.524 334 A N 1.940 124.595 122.820 -0.274 0.000 1.480 334 A HA -0.031 4.217 4.320 -0.120 0.000 0.207 334 A C -1.435 176.009 177.584 -0.234 0.000 1.923 334 A CA 0.623 52.547 52.037 -0.188 0.000 1.531 334 A CB 0.952 19.871 19.000 -0.134 0.000 1.476 334 A HN 0.350 8.219 8.150 -0.469 0.000 0.317 335 N N -1.586 116.885 118.700 -0.381 0.000 2.329 335 N HA 0.119 4.748 4.740 -0.184 0.000 0.282 335 N C -1.571 173.627 175.510 -0.520 0.000 1.198 335 N CA -0.139 52.728 53.050 -0.305 0.000 0.790 335 N CB 1.516 39.919 38.487 -0.141 0.000 1.579 335 N HN -0.422 7.682 8.380 -0.461 0.000 0.475 336 F N -0.800 119.149 119.950 -0.001 0.000 2.547 336 F HA 0.299 4.825 4.527 -0.003 0.000 0.316 336 F C -0.898 174.902 175.800 0.000 0.000 1.121 336 F CA -0.230 57.769 58.000 -0.001 0.000 0.911 336 F CB 1.390 40.390 39.000 -0.000 0.000 1.179 336 F HN 0.133 8.477 8.300 0.073 0.000 0.443 337 N N 1.265 120.074 118.700 0.182 0.000 2.902 337 N HA 0.294 5.096 4.740 0.103 0.000 0.268 337 N C -1.752 173.811 175.510 0.089 0.000 1.450 337 N CA -0.662 52.450 53.050 0.104 0.000 0.819 337 N CB 1.558 40.079 38.487 0.057 0.000 1.540 337 N HN 0.043 8.539 8.380 0.193 0.000 0.545 338 K N 0.000 120.435 120.400 0.058 0.000 0.000 338 K HA 0.000 4.353 4.320 0.055 0.000 0.000 338 K CA 0.000 56.316 56.287 0.048 0.000 0.000 338 K CB 0.000 32.523 32.500 0.038 0.000 0.000 338 K HN 0.000 8.280 8.250 0.049 0.000 0.000