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 2l27_1_B DATA FIRST_RESID 304 DATA SEQUENCE PPISLDLTFN LLREVLEIAK AEQEAEEAAK NRLLLEEA 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 304 P HA 0.000 4.417 4.420 -0.005 0.000 0.216 304 P C 0.000 177.296 177.300 -0.007 0.000 1.155 304 P CA 0.000 63.097 63.100 -0.006 0.000 0.800 304 P CB 0.000 31.697 31.700 -0.006 0.000 0.726 305 P HA 0.217 4.633 4.420 -0.006 0.000 0.279 305 P C -0.954 176.341 177.300 -0.008 0.000 1.318 305 P CA -0.099 62.998 63.100 -0.005 0.000 0.819 305 P CB -0.106 31.592 31.700 -0.003 0.000 0.927 306 I N 0.368 120.932 120.570 -0.011 0.000 2.646 306 I HA 0.377 4.538 4.170 -0.014 0.000 0.299 306 I C -0.943 175.163 176.117 -0.018 0.000 1.036 306 I CA -0.344 60.947 61.300 -0.016 0.000 1.074 306 I CB 0.857 38.845 38.000 -0.021 0.000 1.258 306 I HN 0.045 8.249 8.210 -0.011 0.000 0.430 307 S N 2.503 118.190 115.700 -0.022 0.000 2.537 307 S HA 0.216 4.670 4.470 -0.026 0.000 0.270 307 S C -1.520 173.056 174.600 -0.040 0.000 1.142 307 S CA 0.056 58.242 58.200 -0.023 0.000 0.870 307 S CB 1.349 64.546 63.200 -0.006 0.000 1.112 307 S HN -0.028 8.269 8.310 -0.023 0.000 0.466 308 L N 3.302 124.490 121.223 -0.058 0.000 2.775 308 L HA 0.325 4.593 4.340 -0.119 0.000 0.175 308 L C 0.500 177.341 176.870 -0.049 0.000 1.110 308 L CA 0.728 55.496 54.840 -0.121 0.000 0.862 308 L CB 1.219 43.145 42.059 -0.223 0.000 1.381 308 L HN 0.136 8.339 8.230 -0.045 0.000 0.499 309 D N 0.259 120.646 120.400 -0.021 0.000 2.133 309 D HA -0.333 4.390 4.640 0.139 0.000 0.195 309 D C 2.197 178.555 176.300 0.097 0.000 0.997 309 D CA 4.296 58.337 54.000 0.069 0.000 0.840 309 D CB -0.385 40.439 40.800 0.040 0.000 0.947 309 D HN 0.130 8.471 8.370 -0.049 0.000 0.452 310 L N -3.153 118.103 121.223 0.055 0.000 2.021 310 L HA -0.336 4.032 4.340 0.046 0.000 0.215 310 L C 1.547 178.462 176.870 0.075 0.000 1.074 310 L CA 3.429 58.300 54.840 0.052 0.000 0.760 310 L CB -0.037 42.040 42.059 0.031 0.000 0.889 310 L HN -0.072 8.171 8.230 0.030 0.006 0.433 311 T N -2.389 112.226 114.554 0.101 0.000 2.978 311 T HA -0.108 4.296 4.350 0.090 0.000 0.262 311 T C 1.959 176.791 174.700 0.220 0.000 1.063 311 T CA 3.248 65.428 62.100 0.133 0.000 1.140 311 T CB 0.399 69.344 68.868 0.129 0.000 0.886 311 T HN -0.689 7.512 8.240 0.086 0.090 0.470 312 F N 2.401 122.351 119.950 -0.000 0.000 2.502 312 F HA -0.149 4.378 4.527 -0.000 0.000 0.298 312 F C 0.880 176.680 175.800 -0.000 0.000 1.111 312 F CA 0.416 58.416 58.000 -0.000 0.000 1.445 312 F CB -0.209 38.791 39.000 -0.000 0.000 1.081 312 F HN 0.411 8.722 8.300 0.333 0.188 0.558 313 N N 1.600 120.383 118.700 0.139 0.000 2.111 313 N HA -0.497 4.286 4.740 0.072 0.000 0.197 313 N C 1.362 176.878 175.510 0.009 0.000 1.011 313 N CA 3.664 56.753 53.050 0.064 0.000 0.880 313 N CB -0.928 37.588 38.487 0.049 0.000 1.031 313 N HN 0.737 9.087 8.380 0.160 0.125 0.444 314 L N -1.291 119.923 121.223 -0.015 0.000 2.021 314 L HA -0.315 4.007 4.340 -0.030 0.000 0.215 314 L C 2.228 179.049 176.870 -0.082 0.000 1.074 314 L CA 2.981 57.792 54.840 -0.048 0.000 0.760 314 L CB -1.117 40.905 42.059 -0.061 0.000 0.889 314 L HN -0.468 7.754 8.230 0.005 0.011 0.433 315 L N -6.214 114.920 121.223 -0.149 0.000 2.298 315 L HA 0.005 4.270 4.340 -0.126 0.000 0.209 315 L C 1.750 178.566 176.870 -0.091 0.000 1.084 315 L CA 2.587 57.325 54.840 -0.169 0.000 0.816 315 L CB -0.534 41.325 42.059 -0.333 0.000 0.967 315 L HN -0.062 7.959 8.230 -0.191 0.094 0.460 316 R N 0.930 121.405 120.500 -0.042 0.000 2.083 316 R HA -0.463 3.900 4.340 0.039 0.000 0.237 316 R C 1.940 178.247 176.300 0.012 0.000 1.137 316 R CA 4.141 60.258 56.100 0.028 0.000 0.951 316 R CB 0.033 30.385 30.300 0.088 0.000 0.851 316 R HN 0.555 8.617 8.270 -0.052 0.176 0.434 317 E N -1.731 118.471 120.200 0.004 0.000 2.047 317 E HA -0.118 4.479 4.350 0.008 -0.242 0.191 317 E C 2.327 178.923 176.600 -0.008 0.000 0.987 317 E CA 2.674 59.075 56.400 0.001 0.000 0.799 317 E CB -0.622 29.078 29.700 0.001 0.000 0.752 317 E HN 0.350 8.589 8.360 0.001 0.122 0.449 318 V N 1.244 121.146 119.914 -0.020 0.000 2.324 318 V HA -0.538 3.571 4.120 -0.018 0.000 0.250 318 V C 2.245 178.328 176.094 -0.018 0.000 1.060 318 V CA 3.728 66.014 62.300 -0.023 0.000 1.042 318 V CB -0.259 31.542 31.823 -0.037 0.000 0.650 318 V HN -0.833 7.341 8.190 -0.027 0.000 0.450 319 L N -1.054 120.158 121.223 -0.019 0.000 1.956 319 L HA -0.543 3.788 4.340 -0.014 0.000 0.216 319 L C 1.756 178.624 176.870 -0.003 0.000 1.073 319 L CA 3.875 58.709 54.840 -0.010 0.000 0.762 319 L CB -0.313 41.745 42.059 -0.003 0.000 0.889 319 L HN 0.243 8.453 8.230 -0.025 0.005 0.433 320 E N -1.078 119.123 120.200 0.002 0.000 2.150 320 E HA -0.310 4.043 4.350 0.005 0.000 0.193 320 E C 2.655 179.255 176.600 0.001 0.000 0.985 320 E CA 3.073 59.475 56.400 0.004 0.000 0.814 320 E CB -0.231 29.474 29.700 0.008 0.000 0.752 320 E HN -0.716 7.646 8.360 0.004 0.000 0.466 321 I N 1.477 122.046 120.570 -0.002 0.000 2.163 321 I HA -0.518 3.652 4.170 -0.001 0.000 0.240 321 I C 1.904 178.018 176.117 -0.004 0.000 1.081 321 I CA 3.371 64.669 61.300 -0.003 0.000 1.353 321 I CB -0.243 37.755 38.000 -0.005 0.000 1.054 321 I HN 0.551 8.648 8.210 -0.002 0.112 0.407 322 A N -1.018 121.798 122.820 -0.007 0.000 1.865 322 A HA -0.154 4.378 4.320 -0.007 -0.216 0.217 322 A C 2.404 179.985 177.584 -0.005 0.000 1.191 322 A CA 2.809 54.841 52.037 -0.007 0.000 0.623 322 A CB -0.247 18.746 19.000 -0.011 0.000 0.826 322 A HN 0.562 8.575 8.150 -0.009 0.132 0.444 323 K N -1.770 118.628 120.400 -0.004 0.000 2.281 323 K HA -0.291 4.028 4.320 -0.002 0.000 0.203 323 K C 1.717 178.317 176.600 -0.001 0.000 1.046 323 K CA 2.531 58.817 56.287 -0.002 0.000 0.938 323 K CB -0.575 31.925 32.500 0.000 0.000 0.737 323 K HN -0.178 8.070 8.250 -0.004 0.000 0.458 324 A N -1.914 120.906 122.820 -0.001 0.000 2.066 324 A HA 0.046 4.552 4.320 0.001 -0.186 0.218 324 A C 1.928 179.511 177.584 -0.001 0.000 1.157 324 A CA 1.569 53.606 52.037 -0.000 0.000 0.670 324 A CB -0.786 18.214 19.000 0.000 0.000 0.804 324 A HN -0.683 7.300 8.150 -0.001 0.166 0.453 325 E N -0.675 119.524 120.200 -0.002 0.000 2.136 325 E HA -0.513 3.835 4.350 -0.002 0.000 0.202 325 E C 2.407 179.006 176.600 -0.001 0.000 1.019 325 E CA 3.725 60.124 56.400 -0.002 0.000 0.819 325 E CB -0.459 29.240 29.700 -0.003 0.000 0.739 325 E HN 0.054 8.251 8.360 -0.002 0.162 0.458 326 Q N -2.722 117.078 119.800 -0.001 0.000 2.248 326 Q HA -0.282 4.212 4.340 -0.001 -0.156 0.208 326 Q C 1.693 177.693 176.000 -0.000 0.000 0.984 326 Q CA 2.437 58.239 55.803 -0.001 0.000 0.875 326 Q CB -0.134 28.604 28.738 -0.000 0.000 0.910 326 Q HN -0.372 7.889 8.270 -0.001 0.008 0.433 327 E N -1.580 118.620 120.200 -0.000 0.000 2.419 327 E HA 0.010 4.360 4.350 0.000 0.000 0.190 327 E C 0.272 176.872 176.600 -0.000 0.000 1.040 327 E CA -0.439 55.961 56.400 0.000 0.000 0.900 327 E CB -0.408 29.292 29.700 0.001 0.000 1.054 327 E HN 0.302 8.496 8.360 -0.000 0.166 0.462 328 A N 0.257 123.076 122.820 -0.000 0.000 1.988 328 A HA 0.115 4.435 4.320 -0.000 0.000 0.201 328 A C 0.933 178.516 177.584 -0.001 0.000 1.410 328 A CA 2.075 54.111 52.037 -0.001 0.000 0.832 328 A CB 0.116 19.116 19.000 -0.001 0.000 0.981 328 A HN 0.216 8.171 8.150 -0.001 0.194 0.492 329 E N -1.730 118.469 120.200 -0.001 0.000 2.130 329 E HA -0.366 3.983 4.350 -0.001 0.000 0.196 329 E C 1.580 178.180 176.600 -0.001 0.000 0.998 329 E CA 2.900 59.299 56.400 -0.001 0.000 0.806 329 E CB 0.032 29.731 29.700 -0.001 0.000 0.738 329 E HN -0.398 7.962 8.360 -0.001 0.000 0.459 330 E N -1.656 118.544 120.200 -0.000 0.000 2.905 330 E HA 0.061 4.410 4.350 -0.000 0.000 0.197 330 E C 1.592 178.192 176.600 -0.000 0.000 1.016 330 E CA 1.131 57.531 56.400 -0.000 0.000 1.307 330 E CB 0.642 30.342 29.700 -0.000 0.000 1.255 330 E HN -0.319 8.031 8.360 -0.000 0.011 0.527 331 A N 0.831 123.651 122.820 0.000 0.000 1.915 331 A HA -0.346 3.974 4.320 0.000 0.000 0.220 331 A C 1.765 179.349 177.584 0.000 0.000 1.198 331 A CA 3.060 55.097 52.037 0.000 0.000 0.647 331 A CB -0.884 18.116 19.000 0.000 0.000 0.825 331 A HN 0.311 8.461 8.150 -0.000 0.000 0.456 332 A N -1.496 121.324 122.820 0.000 0.000 1.915 332 A HA -0.445 3.875 4.320 0.000 0.000 0.220 332 A C 2.286 179.870 177.584 0.000 0.000 1.198 332 A CA 3.273 55.310 52.037 0.000 0.000 0.647 332 A CB -0.979 18.021 19.000 -0.000 0.000 0.825 332 A HN -0.270 7.791 8.150 0.000 0.089 0.456 333 K N -2.186 118.214 120.400 0.000 0.000 2.074 333 K HA -0.407 3.913 4.320 0.000 0.000 0.209 333 K C 2.791 179.391 176.600 0.000 0.000 1.048 333 K CA 3.716 60.004 56.287 0.000 0.000 0.926 333 K CB -0.366 32.133 32.500 0.000 0.000 0.713 333 K HN -0.188 7.968 8.250 0.000 0.094 0.444 334 N N -0.802 117.898 118.700 0.000 0.000 2.092 334 N HA -0.168 4.572 4.740 0.000 0.000 0.189 334 N C 1.846 177.357 175.510 0.001 0.000 1.040 334 N CA 2.622 55.672 53.050 0.000 0.000 0.845 334 N CB -0.173 38.314 38.487 0.000 0.000 1.017 334 N HN -0.253 8.016 8.380 0.000 0.110 0.426 335 R N 0.896 121.397 120.500 0.001 0.000 2.083 335 R HA -0.344 3.997 4.340 0.001 0.000 0.237 335 R C 2.188 178.488 176.300 0.001 0.000 1.137 335 R CA 3.478 59.578 56.100 0.001 0.000 0.951 335 R CB -0.015 30.286 30.300 0.001 0.000 0.851 335 R HN -0.147 8.123 8.270 0.001 0.000 0.434 336 L N -0.722 120.501 121.223 0.001 0.000 1.997 336 L HA -0.363 3.978 4.340 0.001 0.000 0.216 336 L C 1.847 178.717 176.870 0.001 0.000 1.074 336 L CA 3.683 58.523 54.840 0.001 0.000 0.763 336 L CB -0.344 41.716 42.059 0.000 0.000 0.890 336 L HN 0.670 8.772 8.230 0.001 0.128 0.434 337 L N -1.903 119.320 121.223 0.000 0.000 2.012 337 L HA -0.366 3.974 4.340 0.000 0.000 0.210 337 L C 2.126 178.996 176.870 0.001 0.000 1.073 337 L CA 3.517 58.358 54.840 0.000 0.000 0.748 337 L CB -0.588 41.472 42.059 0.000 0.000 0.891 337 L HN -0.702 7.529 8.230 0.000 0.000 0.431 338 L N -1.138 120.085 121.223 0.001 0.000 1.970 338 L HA -0.415 3.925 4.340 0.001 0.000 0.212 338 L C 2.376 179.247 176.870 0.001 0.000 1.071 338 L CA 3.304 58.145 54.840 0.001 0.000 0.751 338 L CB -1.405 40.654 42.059 0.001 0.000 0.889 338 L HN 0.533 8.594 8.230 0.001 0.170 0.432 339 E N -1.553 118.648 120.200 0.001 0.000 2.058 339 E HA -0.322 4.029 4.350 0.001 0.000 0.194 339 E C 1.898 178.499 176.600 0.001 0.000 0.997 339 E CA 2.335 58.735 56.400 0.001 0.000 0.801 339 E CB 0.034 29.734 29.700 0.001 0.000 0.746 339 E HN 0.605 8.837 8.360 0.001 0.129 0.450 340 E N 0.333 120.534 120.200 0.001 0.000 2.038 340 E HA -0.211 4.140 4.350 0.001 0.000 0.195 340 E C 0.805 177.405 176.600 0.001 0.000 1.000 340 E CA 1.075 57.476 56.400 0.001 0.000 0.803 340 E CB 0.309 30.009 29.700 0.001 0.000 0.750 340 E HN -0.130 8.117 8.360 0.001 0.114 0.448 341 A N 0.000 122.820 122.820 0.001 0.000 0.000 341 A HA 0.000 4.320 4.320 0.001 0.000 0.000 341 A CA 0.000 52.037 52.037 0.001 0.000 0.000 341 A CB 0.000 19.000 19.000 0.001 0.000 0.000 341 A HN 0.000 8.028 8.150 0.001 0.122 0.000