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 2doi_1_B DATA FIRST_RESID 304 DATA SEQUENCE LTADAELQRL KNERHEEAEL ERLK 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 L HA 0.000 nan 4.340 nan 0.000 0.249 304 L C 0.000 176.867 176.870 -0.005 0.000 1.165 304 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 304 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 305 T N -0.508 114.043 114.554 -0.006 0.000 2.906 305 T HA 0.341 4.691 4.350 0.000 0.000 0.320 305 T C 1.481 176.177 174.700 -0.007 0.000 1.088 305 T CA 0.186 62.282 62.100 -0.006 0.000 1.120 305 T CB 1.097 69.962 68.868 -0.006 0.000 1.000 305 T HN 0.729 nan 8.240 nan 0.000 0.550 306 A N 1.496 124.312 122.820 -0.007 0.000 1.898 306 A HA -0.092 4.228 4.320 0.000 0.000 0.216 306 A C 2.058 179.636 177.584 -0.011 0.000 1.181 306 A CA 1.585 53.617 52.037 -0.009 0.000 0.620 306 A CB -0.863 18.132 19.000 -0.008 0.000 0.819 306 A HN 0.927 nan 8.150 nan 0.000 0.442 307 D N 0.115 120.510 120.400 -0.009 0.000 2.472 307 D HA -0.278 4.362 4.640 0.000 0.000 0.194 307 D C 2.131 178.423 176.300 -0.013 0.000 1.023 307 D CA 2.476 56.470 54.000 -0.010 0.000 0.869 307 D CB -0.499 40.296 40.800 -0.008 0.000 0.997 307 D HN 0.388 nan 8.370 nan 0.000 0.463 308 A N 0.225 123.038 122.820 -0.012 0.000 1.958 308 A HA -0.292 4.028 4.320 0.000 0.000 0.221 308 A C 2.183 179.756 177.584 -0.018 0.000 1.178 308 A CA 2.467 54.496 52.037 -0.014 0.000 0.642 308 A CB -0.818 18.176 19.000 -0.011 0.000 0.816 308 A HN 0.538 nan 8.150 nan 0.000 0.453 309 E N -0.447 119.743 120.200 -0.016 0.000 2.072 309 E HA -0.118 4.232 4.350 0.000 0.000 0.191 309 E C 1.978 178.564 176.600 -0.024 0.000 0.985 309 E CA 0.807 57.197 56.400 -0.018 0.000 0.801 309 E CB -0.198 29.493 29.700 -0.014 0.000 0.750 309 E HN 0.630 nan 8.360 nan 0.000 0.452 310 L N 0.658 121.866 121.223 -0.025 0.000 2.012 310 L HA -0.251 4.089 4.340 0.000 0.000 0.210 310 L C 2.629 179.472 176.870 -0.046 0.000 1.073 310 L CA 1.177 55.998 54.840 -0.032 0.000 0.748 310 L CB -0.376 41.668 42.059 -0.026 0.000 0.891 310 L HN 0.235 nan 8.230 nan 0.000 0.431 311 Q N -0.356 119.419 119.800 -0.041 0.000 2.197 311 Q HA -0.238 4.102 4.340 0.000 0.000 0.207 311 Q C 2.160 178.123 176.000 -0.062 0.000 0.984 311 Q CA 1.482 57.254 55.803 -0.052 0.000 0.869 311 Q CB -0.468 28.250 28.738 -0.034 0.000 0.906 311 Q HN 0.411 nan 8.270 nan 0.000 0.426 312 R N -0.325 120.147 120.500 -0.047 0.000 2.090 312 R HA 0.038 4.378 4.340 0.000 0.000 0.228 312 R C 2.315 178.581 176.300 -0.057 0.000 1.110 312 R CA 0.517 56.590 56.100 -0.044 0.000 0.973 312 R CB -0.184 30.100 30.300 -0.028 0.000 0.869 312 R HN 0.204 nan 8.270 nan 0.000 0.440 313 L N 0.575 121.762 121.223 -0.058 0.000 2.042 313 L HA -0.244 4.096 4.340 0.000 0.000 0.210 313 L C 2.459 179.267 176.870 -0.104 0.000 1.076 313 L CA 1.577 56.380 54.840 -0.062 0.000 0.749 313 L CB -0.406 41.623 42.059 -0.050 0.000 0.893 313 L HN 0.112 nan 8.230 nan 0.000 0.432 314 K N 0.279 120.580 120.400 -0.165 0.000 1.985 314 K HA -0.179 4.141 4.320 0.000 0.000 0.210 314 K C 1.967 178.318 176.600 -0.414 0.000 1.047 314 K CA 1.781 57.856 56.287 -0.353 0.000 0.932 314 K CB -0.044 32.235 32.500 -0.368 0.000 0.716 314 K HN 0.203 nan 8.250 nan 0.000 0.439 315 N N 0.992 119.549 118.700 -0.239 0.000 2.184 315 N HA -0.213 4.527 4.740 0.000 0.000 0.190 315 N C 1.471 176.959 175.510 -0.038 0.000 1.011 315 N CA 1.447 54.434 53.050 -0.106 0.000 0.867 315 N CB -0.187 38.268 38.487 -0.054 0.000 0.993 315 N HN 0.395 nan 8.380 nan 0.000 0.433 316 E N 0.555 120.725 120.200 -0.050 0.000 2.005 316 E HA 0.030 4.380 4.350 0.000 0.000 0.191 316 E C 1.980 178.589 176.600 0.015 0.000 0.987 316 E CA 0.442 56.835 56.400 -0.012 0.000 0.814 316 E CB 0.102 29.791 29.700 -0.017 0.000 0.772 316 E HN 0.192 nan 8.360 nan 0.000 0.453 317 R N -0.098 120.404 120.500 0.003 0.000 2.162 317 R HA -0.254 4.086 4.340 0.000 0.000 0.245 317 R C 2.367 178.765 176.300 0.164 0.000 1.129 317 R CA 2.026 58.162 56.100 0.059 0.000 0.940 317 R CB -0.843 29.484 30.300 0.044 0.000 0.875 317 R HN 0.357 nan 8.270 nan 0.000 0.437 318 H N -0.089 118.981 119.070 -0.000 0.000 2.319 318 H HA -0.154 4.402 4.556 -0.000 0.000 0.297 318 H C 2.013 177.341 175.328 -0.000 0.000 1.097 318 H CA 1.834 57.882 56.048 -0.000 0.000 1.285 318 H CB -0.439 29.323 29.762 -0.000 0.000 1.368 318 H HN 0.443 nan 8.280 nan 0.000 0.495 319 E N 0.759 121.041 120.200 0.135 0.000 2.204 319 E HA -0.151 4.199 4.350 0.000 0.000 0.194 319 E C 2.041 178.670 176.600 0.048 0.000 0.989 319 E CA 1.022 57.465 56.400 0.072 0.000 0.824 319 E CB 0.170 29.900 29.700 0.049 0.000 0.756 319 E HN 0.778 nan 8.360 nan 0.000 0.477 320 E N 0.646 120.877 120.200 0.051 0.000 2.005 320 E HA -0.154 4.196 4.350 0.000 0.000 0.191 320 E C 2.200 178.818 176.600 0.030 0.000 0.987 320 E CA 0.907 57.327 56.400 0.034 0.000 0.814 320 E CB -0.597 29.121 29.700 0.031 0.000 0.772 320 E HN 0.186 nan 8.360 nan 0.000 0.453 321 A N 2.106 124.948 122.820 0.036 0.000 2.023 321 A HA -0.347 3.974 4.320 0.000 0.000 0.223 321 A C 2.181 179.769 177.584 0.007 0.000 1.180 321 A CA 2.520 54.569 52.037 0.021 0.000 0.659 321 A CB -1.076 17.937 19.000 0.022 0.000 0.817 321 A HN 0.718 nan 8.150 nan 0.000 0.466 322 E N -0.666 119.539 120.200 0.009 0.000 2.208 322 E HA -0.051 4.300 4.350 0.000 0.000 0.193 322 E C 1.782 178.384 176.600 0.003 0.000 0.988 322 E CA 1.034 57.433 56.400 -0.001 0.000 0.828 322 E CB -0.280 29.421 29.700 0.002 0.000 0.763 322 E HN 0.613 nan 8.360 nan 0.000 0.478 323 L N 0.226 121.454 121.223 0.008 0.000 2.408 323 L HA 0.076 4.416 4.340 0.000 0.000 0.215 323 L C 2.174 179.047 176.870 0.005 0.000 1.081 323 L CA 0.391 55.235 54.840 0.007 0.000 0.840 323 L CB -0.014 42.051 42.059 0.009 0.000 1.002 323 L HN 0.117 nan 8.230 nan 0.000 0.468 324 E N 0.571 120.774 120.200 0.007 0.000 2.005 324 E HA -0.297 4.053 4.350 0.000 0.000 0.198 324 E C 1.948 178.549 176.600 0.002 0.000 1.010 324 E CA 1.813 58.216 56.400 0.005 0.000 0.825 324 E CB -0.116 29.588 29.700 0.006 0.000 0.769 324 E HN 0.237 nan 8.360 nan 0.000 0.456 325 R N 0.900 121.400 120.500 -0.000 0.000 2.196 325 R HA -0.227 4.113 4.340 0.000 0.000 0.244 325 R C 0.517 176.816 176.300 -0.003 0.000 1.121 325 R CA 1.506 57.604 56.100 -0.003 0.000 0.930 325 R CB -1.194 29.101 30.300 -0.008 0.000 0.890 325 R HN 0.071 nan 8.270 nan 0.000 0.435 326 L N 2.066 123.288 121.223 -0.002 0.000 4.348 326 L HA -0.121 4.219 4.340 0.000 0.000 0.323 326 L C -0.232 176.638 176.870 -0.001 0.000 1.380 326 L CA 1.496 56.335 54.840 -0.001 0.000 1.142 326 L CB -0.867 41.192 42.059 -0.000 0.000 1.551 326 L HN 0.327 nan 8.230 nan 0.000 0.380 327 K N 0.000 120.399 120.400 -0.001 0.000 2.780 327 K HA 0.000 4.320 4.320 0.000 0.000 0.191 327 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 327 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 327 K HN 0.000 nan 8.250 nan 0.000 0.543