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 2xak_1_F 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 -0.005 0.000 1.003 360 Q CA 0.000 55.800 55.803 -0.004 0.000 1.022 360 Q CB 0.000 28.735 28.738 -0.004 0.000 1.108 361 I N -0.128 120.438 120.570 -0.006 0.000 2.689 361 I HA 0.714 4.884 4.170 -0.001 0.000 0.299 361 I C -1.427 174.687 176.117 -0.006 0.000 1.059 361 I CA -0.588 60.708 61.300 -0.007 0.000 1.055 361 I CB 1.959 39.953 38.000 -0.008 0.000 1.243 361 I HN 0.560 nan 8.210 nan 0.000 0.425 362 D N 3.121 123.517 120.400 -0.007 0.000 2.412 362 D HA 0.357 4.997 4.640 -0.001 0.000 0.224 362 D C -0.035 176.260 176.300 -0.008 0.000 1.093 362 D CA -0.260 53.736 54.000 -0.006 0.000 0.850 362 D CB 1.339 42.136 40.800 -0.006 0.000 1.046 362 D HN 0.469 nan 8.370 nan 0.000 0.507 363 S N 2.724 118.420 115.700 -0.008 0.000 2.660 363 S HA 0.022 4.492 4.470 -0.001 0.000 0.227 363 S C 0.147 174.742 174.600 -0.009 0.000 0.948 363 S CA -0.477 57.718 58.200 -0.009 0.000 0.948 363 S CB -0.430 62.765 63.200 -0.008 0.000 0.779 363 S HN 0.676 nan 8.310 nan 0.000 0.487 364 E N 0.784 120.979 120.200 -0.008 0.000 2.283 364 E HA 0.471 4.820 4.350 -0.001 0.000 0.278 364 E C -0.953 175.642 176.600 -0.009 0.000 1.027 364 E CA -0.665 55.731 56.400 -0.007 0.000 0.843 364 E CB 1.038 30.734 29.700 -0.005 0.000 1.062 364 E HN -0.063 nan 8.360 nan 0.000 0.401 365 V N 2.693 122.601 119.914 -0.009 0.000 2.525 365 V HA 0.115 4.235 4.120 -0.001 0.000 0.299 365 V C -0.663 175.427 176.094 -0.008 0.000 1.034 365 V CA -1.014 61.280 62.300 -0.011 0.000 0.863 365 V CB 1.676 33.490 31.823 -0.016 0.000 0.999 365 V HN 0.778 nan 8.190 nan 0.000 0.423 366 D N 3.347 123.743 120.400 -0.006 0.000 2.344 366 D HA 0.140 4.780 4.640 -0.001 0.000 0.253 366 D C 1.296 177.595 176.300 -0.002 0.000 1.255 366 D CA 0.207 54.206 54.000 -0.002 0.000 0.894 366 D CB 1.591 42.392 40.800 0.001 0.000 1.067 366 D HN 0.672 nan 8.370 nan 0.000 0.492 367 T N 1.582 116.135 114.554 -0.001 0.000 2.942 367 T HA -0.141 4.209 4.350 -0.001 0.000 0.265 367 T C 1.424 176.128 174.700 0.006 0.000 1.062 367 T CA 0.646 62.745 62.100 -0.001 0.000 1.139 367 T CB 0.074 68.942 68.868 -0.001 0.000 0.883 367 T HN 0.378 nan 8.240 nan 0.000 0.468 368 D N 1.916 122.321 120.400 0.008 0.000 2.097 368 D HA -0.158 4.481 4.640 -0.001 0.000 0.197 368 D C 1.844 178.155 176.300 0.019 0.000 0.984 368 D CA 1.407 55.414 54.000 0.012 0.000 0.826 368 D CB -0.439 40.367 40.800 0.010 0.000 0.973 368 D HN 0.395 nan 8.370 nan 0.000 0.460 369 D N -0.689 119.721 120.400 0.017 0.000 2.149 369 D HA -0.161 4.479 4.640 -0.001 0.000 0.198 369 D C 2.177 178.500 176.300 0.037 0.000 0.990 369 D CA 0.990 55.005 54.000 0.024 0.000 0.839 369 D CB -0.250 40.561 40.800 0.018 0.000 0.948 369 D HN 0.316 nan 8.370 nan 0.000 0.460 370 L N 0.279 121.518 121.223 0.028 0.000 2.093 370 L HA -0.115 4.225 4.340 -0.001 0.000 0.208 370 L C 2.466 179.380 176.870 0.074 0.000 1.085 370 L CA 1.220 56.081 54.840 0.033 0.000 0.755 370 L CB -0.528 41.527 42.059 -0.007 0.000 0.904 370 L HN 0.172 nan 8.230 nan 0.000 0.435 371 S N -0.264 115.470 115.700 0.057 0.000 2.465 371 S HA -0.138 4.332 4.470 -0.001 0.000 0.241 371 S C 1.505 176.155 174.600 0.083 0.000 1.000 371 S CA 1.044 59.281 58.200 0.063 0.000 0.964 371 S CB -0.590 62.633 63.200 0.039 0.000 0.763 371 S HN 0.501 nan 8.310 nan 0.000 0.512 372 N N 1.267 120.022 118.700 0.092 0.000 2.244 372 N HA 0.016 4.756 4.740 -0.001 0.000 0.183 372 N C 0.379 175.947 175.510 0.096 0.000 1.016 372 N CA 0.357 53.454 53.050 0.078 0.000 0.866 372 N CB -0.581 37.945 38.487 0.064 0.000 0.980 372 N HN 0.459 nan 8.380 nan 0.000 0.430 373 F N 2.122 122.072 119.950 -0.000 0.000 2.629 373 F HA -0.083 4.444 4.527 -0.000 0.000 0.377 373 F C 0.837 176.637 175.800 -0.000 0.000 1.101 373 F CA 0.194 58.194 58.000 -0.000 0.000 1.301 373 F CB 0.465 39.465 39.000 -0.000 0.000 1.062 373 F HN -0.065 nan 8.300 nan 0.000 0.583 374 Q N 5.623 125.153 119.800 -0.450 0.000 2.398 374 Q HA 0.405 4.745 4.340 -0.001 0.000 0.251 374 Q C -0.688 175.211 176.000 -0.169 0.000 0.999 374 Q CA -0.353 55.309 55.803 -0.235 0.000 0.874 374 Q CB 0.767 29.354 28.738 -0.251 0.000 1.215 374 Q HN 0.644 nan 8.270 nan 0.000 0.470 375 L N 0.000 121.277 121.223 0.091 0.000 2.949 375 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 375 L CA 0.000 54.940 54.840 0.167 0.000 0.813 375 L CB 0.000 42.150 42.059 0.151 0.000 0.961 375 L HN 0.000 nan 8.230 nan 0.000 0.502