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 2xax_1_D DATA FIRST_RESID 360 DATA SEQUENCE QIDSEVDTDD LSNFQL 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 360 Q HA 0.000 nan 4.340 nan 0.000 0.214 360 Q C 0.000 175.997 176.000 -0.006 0.000 1.003 360 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 360 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 361 I N -0.362 120.204 120.570 -0.006 0.000 2.846 361 I HA 0.639 4.809 4.170 0.000 0.000 0.307 361 I C -1.435 174.677 176.117 -0.008 0.000 1.053 361 I CA -0.444 60.852 61.300 -0.008 0.000 1.050 361 I CB 2.220 40.215 38.000 -0.009 0.000 1.239 361 I HN 0.190 nan 8.210 nan 0.000 0.439 362 D N 3.561 123.956 120.400 -0.009 0.000 2.485 362 D HA 0.243 4.883 4.640 0.000 0.000 0.256 362 D C 0.815 177.110 176.300 -0.009 0.000 1.141 362 D CA -0.148 53.847 54.000 -0.008 0.000 0.942 362 D CB 1.064 41.859 40.800 -0.008 0.000 1.003 362 D HN 0.645 nan 8.370 nan 0.000 0.507 363 S N 1.939 117.633 115.700 -0.009 0.000 2.511 363 S HA -0.303 4.167 4.470 0.000 0.000 0.282 363 S C 0.923 175.517 174.600 -0.010 0.000 1.179 363 S CA 1.667 59.861 58.200 -0.009 0.000 1.125 363 S CB -0.256 62.940 63.200 -0.007 0.000 1.035 363 S HN 0.743 nan 8.310 nan 0.000 0.452 364 E N 1.058 121.253 120.200 -0.009 0.000 2.376 364 E HA 0.279 4.629 4.350 0.000 0.000 0.266 364 E C -1.088 175.506 176.600 -0.011 0.000 1.009 364 E CA -0.046 56.349 56.400 -0.008 0.000 0.902 364 E CB 0.653 30.349 29.700 -0.006 0.000 0.972 364 E HN 0.029 nan 8.360 nan 0.000 0.439 365 V N 5.002 124.910 119.914 -0.011 0.000 2.482 365 V HA 0.144 4.264 4.120 0.000 0.000 0.295 365 V C -0.660 175.428 176.094 -0.010 0.000 1.026 365 V CA -0.936 61.356 62.300 -0.013 0.000 0.856 365 V CB 1.674 33.487 31.823 -0.017 0.000 1.001 365 V HN 0.811 nan 8.190 nan 0.000 0.424 366 D N 3.181 123.576 120.400 -0.009 0.000 2.402 366 D HA 0.061 4.701 4.640 0.000 0.000 0.235 366 D C 1.191 177.489 176.300 -0.003 0.000 1.226 366 D CA 0.363 54.361 54.000 -0.004 0.000 0.918 366 D CB 1.697 42.497 40.800 -0.001 0.000 1.043 366 D HN 0.621 nan 8.370 nan 0.000 0.506 367 T N 2.638 117.191 114.554 -0.002 0.000 2.951 367 T HA -0.126 4.224 4.350 0.000 0.000 0.268 367 T C 1.122 175.827 174.700 0.008 0.000 1.073 367 T CA 1.152 63.252 62.100 -0.000 0.000 1.134 367 T CB 0.123 68.991 68.868 -0.000 0.000 0.884 367 T HN 0.315 nan 8.240 nan 0.000 0.479 368 D N 1.013 121.419 120.400 0.010 0.000 2.157 368 D HA -0.132 4.508 4.640 0.000 0.000 0.197 368 D C 1.810 178.124 176.300 0.024 0.000 0.995 368 D CA 1.724 55.734 54.000 0.016 0.000 0.860 368 D CB -0.434 40.373 40.800 0.013 0.000 1.016 368 D HN 0.339 nan 8.370 nan 0.000 0.452 369 D N -0.529 119.884 120.400 0.022 0.000 2.239 369 D HA -0.164 4.476 4.640 0.000 0.000 0.202 369 D C 2.040 178.366 176.300 0.045 0.000 0.993 369 D CA 0.776 54.796 54.000 0.032 0.000 0.874 369 D CB -0.220 40.593 40.800 0.023 0.000 0.922 369 D HN 0.212 nan 8.370 nan 0.000 0.464 370 L N 0.200 121.438 121.223 0.025 0.000 1.955 370 L HA -0.213 4.127 4.340 0.000 0.000 0.213 370 L C 2.662 179.575 176.870 0.072 0.000 1.072 370 L CA 1.650 56.501 54.840 0.019 0.000 0.755 370 L CB -0.850 41.203 42.059 -0.010 0.000 0.888 370 L HN 0.126 nan 8.230 nan 0.000 0.432 371 S N -0.371 115.364 115.700 0.058 0.000 2.462 371 S HA -0.182 4.288 4.470 0.000 0.000 0.243 371 S C 1.528 176.183 174.600 0.092 0.000 1.003 371 S CA 1.335 59.577 58.200 0.069 0.000 0.970 371 S CB -0.745 62.480 63.200 0.042 0.000 0.762 371 S HN 0.426 nan 8.310 nan 0.000 0.510 372 N N 0.861 119.620 118.700 0.099 0.000 2.519 372 N HA 0.116 4.856 4.740 0.000 0.000 0.186 372 N C 0.207 175.795 175.510 0.131 0.000 1.062 372 N CA 0.398 53.506 53.050 0.096 0.000 0.910 372 N CB -0.512 38.028 38.487 0.088 0.000 0.958 372 N HN 0.462 nan 8.380 nan 0.000 0.445 373 F N 0.797 120.747 119.950 -0.000 0.000 2.390 373 F HA 0.253 4.780 4.527 -0.000 0.000 0.307 373 F C 0.531 176.331 175.800 -0.000 0.000 1.227 373 F CA -0.356 57.644 58.000 -0.000 0.000 1.179 373 F CB 0.649 39.649 39.000 -0.000 0.000 1.280 373 F HN -0.153 nan 8.300 nan 0.000 0.548 374 Q N 2.329 121.862 119.800 -0.446 0.000 2.309 374 Q HA 0.405 4.745 4.340 0.000 0.000 0.254 374 Q C -1.475 174.389 176.000 -0.227 0.000 0.938 374 Q CA -0.356 55.294 55.803 -0.255 0.000 0.789 374 Q CB 1.252 29.827 28.738 -0.272 0.000 1.313 374 Q HN 0.641 nan 8.270 nan 0.000 0.438 375 L N 0.000 121.237 121.223 0.024 0.000 2.949 375 L HA 0.000 4.340 4.340 0.000 0.000 0.249 375 L CA 0.000 54.904 54.840 0.106 0.000 0.813 375 L CB 0.000 42.131 42.059 0.121 0.000 0.961 375 L HN 0.000 nan 8.230 nan 0.000 0.502