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 2k03_1_D DATA FIRST_RESID 301 DATA SEQUENCE MEGISIYTSD NYTEEMGSGD 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 4.473 4.480 -0.011 0.000 0.227 301 M C 0.000 176.291 176.300 -0.015 0.000 1.140 301 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 301 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 302 E N 1.799 121.987 120.200 -0.020 0.000 2.313 302 E HA 0.174 4.517 4.350 -0.013 0.000 0.272 302 E C 0.850 177.438 176.600 -0.020 0.000 1.038 302 E CA -0.260 56.129 56.400 -0.018 0.000 0.863 302 E CB 0.837 30.526 29.700 -0.019 0.000 1.060 302 E HN -0.138 8.208 8.360 -0.024 0.000 0.402 303 G N 2.113 110.904 108.800 -0.015 0.000 3.284 303 G HA2 0.022 3.973 3.960 -0.014 0.000 0.251 303 G HA3 0.022 3.976 3.960 -0.009 0.000 0.251 303 G C -0.785 174.105 174.900 -0.017 0.000 0.913 303 G CA -0.324 44.767 45.100 -0.014 0.000 1.947 303 G HN 0.329 8.612 8.290 -0.012 0.000 0.635 304 I N 0.539 121.093 120.570 -0.026 0.000 2.532 304 I HA 0.044 4.201 4.170 -0.023 0.000 0.292 304 I C 0.225 176.321 176.117 -0.034 0.000 1.014 304 I CA -0.572 60.710 61.300 -0.030 0.000 1.340 304 I CB 1.766 39.742 38.000 -0.041 0.000 1.422 304 I HN -0.344 7.754 8.210 -0.031 0.093 0.528 305 S N 4.921 120.605 115.700 -0.027 0.000 2.465 305 S HA -0.003 4.459 4.470 -0.013 0.000 0.307 305 S C 0.204 174.778 174.600 -0.044 0.000 1.187 305 S CA 0.405 58.592 58.200 -0.021 0.000 1.141 305 S CB -0.877 62.317 63.200 -0.009 0.000 1.108 305 S HN -0.019 8.277 8.310 -0.022 0.000 0.525 306 I N 2.751 123.285 120.570 -0.059 0.000 3.783 306 I HA 0.398 4.460 4.170 -0.181 0.000 0.272 306 I C -0.304 175.796 176.117 -0.029 0.000 1.329 306 I CA -0.985 60.230 61.300 -0.141 0.000 0.887 306 I CB 0.186 38.041 38.000 -0.242 0.000 1.596 306 I HN 0.327 8.515 8.210 -0.037 0.000 0.712 307 Y N -0.511 119.787 120.300 -0.002 0.000 2.286 307 Y HA 0.355 4.905 4.550 -0.000 0.000 0.347 307 Y C -1.134 174.769 175.900 0.005 0.000 1.351 307 Y CA -2.207 55.893 58.100 -0.001 0.000 1.640 307 Y CB -0.488 37.968 38.460 -0.006 0.000 1.560 307 Y HN -0.036 7.880 8.280 -0.608 0.000 0.574 308 T N -0.853 113.852 114.554 0.251 0.000 2.795 308 T HA 0.131 4.573 4.350 0.153 0.000 0.282 308 T C 0.366 175.071 174.700 0.009 0.000 0.980 308 T CA -0.788 61.383 62.100 0.119 0.000 1.012 308 T CB 0.858 69.762 68.868 0.061 0.000 0.936 308 T HN -0.135 8.221 8.240 0.192 0.000 0.457 309 S N 7.049 122.778 115.700 0.048 0.000 3.517 309 S HA 0.080 4.499 4.470 -0.085 0.000 0.284 309 S C -0.127 174.481 174.600 0.014 0.000 1.260 309 S CA -0.344 57.866 58.200 0.016 0.000 0.975 309 S CB -0.432 62.831 63.200 0.105 0.000 1.540 309 S HN 0.619 8.986 8.310 0.096 0.000 0.506 310 D N 5.910 126.294 120.400 -0.027 0.000 2.083 310 D HA -0.205 4.433 4.640 -0.003 0.000 0.199 310 D C 0.845 177.151 176.300 0.010 0.000 0.980 310 D CA 2.602 56.594 54.000 -0.012 0.000 0.851 310 D CB 0.766 41.545 40.800 -0.034 0.000 0.997 310 D HN -0.155 8.133 8.370 -0.086 0.030 0.449 311 N N -1.598 117.114 118.700 0.019 0.000 2.333 311 N HA -0.177 4.575 4.740 0.019 0.000 0.178 311 N C -1.057 174.505 175.510 0.086 0.000 1.018 311 N CA 0.947 54.022 53.050 0.041 0.000 0.882 311 N CB 0.507 39.019 38.487 0.041 0.000 0.984 311 N HN 0.173 8.551 8.380 -0.003 0.000 0.434 312 Y N -0.525 119.745 120.300 -0.049 0.000 2.454 312 Y HA 0.124 4.658 4.550 -0.026 0.000 0.345 312 Y C -0.205 175.681 175.900 -0.023 0.000 0.970 312 Y CA 0.060 58.139 58.100 -0.035 0.000 1.204 312 Y CB 0.618 39.052 38.460 -0.044 0.000 1.122 312 Y HN -0.368 8.015 8.280 0.172 0.000 0.514 313 T N 5.114 119.626 114.554 -0.069 0.000 3.207 313 T HA -0.028 4.336 4.350 0.023 0.000 0.229 313 T C -0.200 174.472 174.700 -0.047 0.000 0.999 313 T CA 0.011 62.089 62.100 -0.037 0.000 1.386 313 T CB 0.985 69.821 68.868 -0.054 0.000 1.130 313 T HN 0.211 8.334 8.240 -0.195 0.000 0.435 314 E N 0.173 120.299 120.200 -0.123 0.000 9.237 314 E HA -0.218 4.062 4.350 -0.116 0.000 0.412 314 E C -1.108 175.478 176.600 -0.024 0.000 1.429 314 E CA 0.914 57.256 56.400 -0.096 0.000 2.483 314 E CB -0.127 29.511 29.700 -0.103 0.000 1.050 314 E HN -0.033 8.234 8.360 -0.154 0.000 0.408 315 E N -2.573 117.619 120.200 -0.012 0.000 2.090 315 E HA -0.097 4.264 4.350 0.020 0.000 0.208 315 E C -0.870 175.736 176.600 0.010 0.000 1.032 315 E CA 0.527 56.930 56.400 0.006 0.000 1.430 315 E CB 0.477 30.177 29.700 0.000 0.000 3.680 315 E HN 0.398 8.744 8.360 -0.023 0.000 1.007 316 M N 0.729 120.330 119.600 0.001 0.000 2.412 316 M HA 0.210 4.699 4.480 0.014 0.000 0.185 316 M C -1.090 175.210 176.300 0.001 0.000 0.985 316 M CA -0.172 55.131 55.300 0.006 0.000 0.950 316 M CB 0.817 33.420 32.600 0.005 0.000 2.903 316 M HN -0.441 7.843 8.290 -0.011 0.000 0.392 317 G N 1.008 109.812 108.800 0.007 0.000 2.476 317 G HA2 0.220 4.176 3.960 -0.007 0.000 0.269 317 G HA3 0.220 4.186 3.960 0.011 0.000 0.269 317 G C -0.513 174.393 174.900 0.010 0.000 1.195 317 G CA -0.400 44.702 45.100 0.005 0.000 0.843 317 G HN -0.012 8.288 8.290 0.017 0.000 0.545 318 S N -0.006 115.698 115.700 0.007 0.000 2.671 318 S HA 0.146 4.622 4.470 0.009 0.000 0.272 318 S C -0.021 174.586 174.600 0.013 0.000 1.174 318 S CA -0.127 58.078 58.200 0.008 0.000 1.004 318 S CB 1.031 64.233 63.200 0.005 0.000 1.077 318 S HN -0.033 8.279 8.310 0.003 0.000 0.553 319 G N -0.509 108.298 108.800 0.012 0.000 2.696 319 G HA2 0.115 4.084 3.960 0.015 0.000 0.295 319 G HA3 0.115 4.084 3.960 0.014 0.000 0.295 319 G C -1.945 172.962 174.900 0.011 0.000 1.398 319 G CA 0.068 45.176 45.100 0.013 0.000 0.920 319 G HN -0.068 8.228 8.290 0.010 0.000 0.492 323 S N 2.472 118.180 115.700 0.013 0.000 2.457 323 S HA -0.137 4.341 4.470 0.013 0.000 0.294 323 S C -0.168 174.440 174.600 0.013 0.000 1.201 323 S CA 1.081 59.288 58.200 0.013 0.000 1.112 323 S CB -0.222 62.986 63.200 0.013 0.000 1.018 323 S HN -0.002 8.315 8.310 0.012 0.000 0.511 324 M N 7.049 126.658 119.600 0.014 0.000 2.745 324 M HA 0.400 4.888 4.480 0.014 0.000 0.290 324 M C -1.815 174.493 176.300 0.013 0.000 1.262 324 M CA -0.235 55.074 55.300 0.014 0.000 0.795 324 M CB 2.093 34.703 32.600 0.016 0.000 1.758 324 M HN 0.139 8.437 8.290 0.014 0.000 0.461 325 K N -0.069 120.339 120.400 0.014 0.000 2.430 325 K HA 0.252 4.579 4.320 0.011 0.000 0.268 325 K C -1.406 175.202 176.600 0.015 0.000 1.043 325 K CA -0.449 55.845 56.287 0.012 0.000 0.899 325 K CB 0.840 33.346 32.500 0.011 0.000 1.472 325 K HN -0.034 8.225 8.250 0.015 0.000 0.451 326 E N -0.331 119.877 120.200 0.014 0.000 7.683 326 E HA -0.070 4.289 4.350 0.016 0.000 0.459 326 E C -2.023 174.592 176.600 0.025 0.000 0.466 326 E CA -0.120 56.291 56.400 0.018 0.000 0.834 326 E CB 0.163 29.875 29.700 0.020 0.000 0.971 326 E HN 0.065 8.432 8.360 0.011 0.000 0.262 327 P HA -0.081 4.355 4.420 0.027 0.000 0.258 327 P C -1.245 176.101 177.300 0.077 0.000 1.172 327 P CA 0.238 63.368 63.100 0.050 0.000 0.762 327 P CB 0.464 32.209 31.700 0.074 0.000 0.764 328 A N 1.689 124.555 122.820 0.077 0.000 2.708 328 A HA 0.106 4.474 4.320 0.080 0.000 0.293 328 A C -0.177 177.506 177.584 0.166 0.000 1.303 328 A CA -0.598 51.493 52.037 0.090 0.000 0.949 328 A CB -0.445 18.588 19.000 0.056 0.000 1.121 328 A HN 0.167 8.347 8.150 0.050 0.000 0.542 329 F N 0.045 119.996 119.950 0.001 0.000 2.102 329 F HA -0.193 4.335 4.527 0.001 0.000 0.298 329 F C -0.028 175.772 175.800 0.000 0.000 1.105 329 F CA 0.422 58.423 58.000 0.001 0.000 1.239 329 F CB 0.406 39.406 39.000 -0.000 0.000 0.991 329 F HN -0.475 7.886 8.300 0.266 0.099 0.474 330 R N 0.788 121.358 120.500 0.116 0.000 2.358 330 R HA 0.069 4.402 4.340 -0.012 0.000 0.309 330 R C -1.389 174.922 176.300 0.018 0.000 1.026 330 R CA -0.140 55.955 56.100 -0.009 0.000 0.909 330 R CB -0.410 29.825 30.300 -0.109 0.000 1.153 330 R HN -0.071 8.286 8.270 0.145 0.000 0.515 331 E N 3.867 124.083 120.200 0.027 0.000 2.343 331 E HA 0.131 4.485 4.350 0.007 0.000 0.278 331 E C -1.117 175.491 176.600 0.013 0.000 0.910 331 E CA -0.245 56.167 56.400 0.019 0.000 0.757 331 E CB 2.392 32.111 29.700 0.032 0.000 1.218 331 E HN 0.227 8.610 8.360 0.038 0.000 0.435 332 E N 3.465 123.665 120.200 0.000 0.000 2.400 332 E HA 0.184 4.538 4.350 0.006 0.000 0.232 332 E C -1.195 175.403 176.600 -0.003 0.000 0.988 332 E CA -0.476 55.922 56.400 -0.003 0.000 0.823 332 E CB 0.089 29.780 29.700 -0.016 0.000 1.246 332 E HN 0.399 8.756 8.360 -0.005 0.000 0.441 333 N N 3.861 122.570 118.700 0.015 0.000 2.817 333 N HA 0.145 4.892 4.740 0.013 0.000 0.234 333 N C -1.027 174.510 175.510 0.045 0.000 1.066 333 N CA -0.295 52.771 53.050 0.027 0.000 0.926 333 N CB 0.563 39.073 38.487 0.040 0.000 1.176 333 N HN 0.192 8.585 8.380 0.022 0.000 0.506 334 A N 3.750 126.596 122.820 0.043 0.000 3.015 334 A HA 0.150 4.500 4.320 0.050 0.000 0.293 334 A C -0.826 176.822 177.584 0.107 0.000 1.572 334 A CA -0.678 51.394 52.037 0.058 0.000 1.274 334 A CB -1.314 17.709 19.000 0.038 0.000 1.156 334 A HN 0.463 8.625 8.150 0.020 0.000 0.562 335 N N 0.796 119.557 118.700 0.102 0.000 2.620 335 N HA -0.382 4.413 4.740 0.091 0.000 0.293 335 N C -1.849 173.765 175.510 0.173 0.000 1.178 335 N CA 0.456 53.569 53.050 0.105 0.000 0.750 335 N CB 0.070 38.595 38.487 0.063 0.000 0.949 335 N HN -0.040 8.338 8.380 0.080 0.049 0.555 336 F N 4.288 124.241 119.950 0.005 0.000 2.513 336 F HA 0.195 4.725 4.527 0.004 0.000 0.358 336 F C -1.209 174.593 175.800 0.004 0.000 1.118 336 F CA -0.451 57.552 58.000 0.005 0.000 1.037 336 F CB 0.846 39.848 39.000 0.004 0.000 1.276 336 F HN -0.184 8.253 8.300 0.228 0.000 0.446 337 N N 7.801 126.285 118.700 -0.361 0.000 2.955 337 N HA 0.126 4.761 4.740 -0.174 0.000 0.242 337 N C -1.164 174.084 175.510 -0.436 0.000 1.123 337 N CA -0.015 52.866 53.050 -0.282 0.000 0.949 337 N CB -0.016 38.386 38.487 -0.142 0.000 1.214 337 N HN 0.462 8.631 8.380 -0.352 0.000 0.504 338 K N 0.000 120.071 120.400 -0.548 0.000 0.000 338 K HA 0.000 4.158 4.320 -0.269 0.000 0.000 338 K CA 0.000 56.049 56.287 -0.397 0.000 0.000 338 K CB 0.000 32.133 32.500 -0.612 0.000 0.000 338 K HN 0.000 7.953 8.250 -0.495 0.000 0.000