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 2x0x_1_E 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 -0.004 0.000 1.003 360 Q CA 0.000 55.801 55.803 -0.004 0.000 1.022 360 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 361 I N -0.928 119.638 120.570 -0.005 0.000 2.648 361 I HA 0.671 4.841 4.170 0.000 0.000 0.304 361 I C -0.843 175.270 176.117 -0.006 0.000 1.009 361 I CA -0.531 60.765 61.300 -0.006 0.000 1.114 361 I CB 1.730 39.725 38.000 -0.008 0.000 1.293 361 I HN 0.737 nan 8.210 nan 0.000 0.449 362 D N 3.233 123.629 120.400 -0.006 0.000 2.347 362 D HA 0.265 4.905 4.640 0.000 0.000 0.235 362 D C 0.320 176.616 176.300 -0.007 0.000 1.149 362 D CA -0.137 53.860 54.000 -0.005 0.000 0.850 362 D CB 1.053 41.850 40.800 -0.004 0.000 1.061 362 D HN 0.484 nan 8.370 nan 0.000 0.487 363 S N 2.453 118.149 115.700 -0.007 0.000 2.660 363 S HA -0.053 4.417 4.470 0.000 0.000 0.223 363 S C 0.573 175.169 174.600 -0.007 0.000 0.963 363 S CA -0.219 57.976 58.200 -0.008 0.000 0.932 363 S CB -0.321 62.875 63.200 -0.007 0.000 0.775 363 S HN 0.605 nan 8.310 nan 0.000 0.531 364 E N 2.159 122.355 120.200 -0.006 0.000 2.415 364 E HA 0.107 4.457 4.350 0.000 0.000 0.260 364 E C -0.910 175.686 176.600 -0.007 0.000 1.016 364 E CA 0.158 56.555 56.400 -0.005 0.000 0.924 364 E CB 0.363 30.061 29.700 -0.004 0.000 0.961 364 E HN -0.028 nan 8.360 nan 0.000 0.459 365 V N 5.048 124.958 119.914 -0.006 0.000 2.487 365 V HA 0.215 4.335 4.120 0.000 0.000 0.298 365 V C -0.516 175.576 176.094 -0.004 0.000 1.028 365 V CA -0.972 61.324 62.300 -0.008 0.000 0.860 365 V CB 1.805 33.622 31.823 -0.011 0.000 0.991 365 V HN 0.687 nan 8.190 nan 0.000 0.427 366 D N 3.184 123.583 120.400 -0.002 0.000 2.396 366 D HA 0.254 4.894 4.640 0.000 0.000 0.225 366 D C 1.212 177.515 176.300 0.005 0.000 1.121 366 D CA 0.015 54.016 54.000 0.003 0.000 0.853 366 D CB 1.817 42.620 40.800 0.006 0.000 1.043 366 D HN 0.583 nan 8.370 nan 0.000 0.500 367 T N 2.316 116.872 114.554 0.005 0.000 2.652 367 T HA -0.159 4.191 4.350 0.000 0.000 0.267 367 T C 1.060 175.768 174.700 0.014 0.000 1.039 367 T CA 1.107 63.211 62.100 0.007 0.000 1.153 367 T CB 0.028 68.900 68.868 0.006 0.000 0.863 367 T HN 0.470 nan 8.240 nan 0.000 0.428 368 D N 0.723 121.131 120.400 0.014 0.000 2.219 368 D HA -0.078 4.562 4.640 0.000 0.000 0.205 368 D C 1.891 178.207 176.300 0.026 0.000 0.970 368 D CA 0.893 54.904 54.000 0.019 0.000 0.851 368 D CB -0.361 40.448 40.800 0.014 0.000 0.943 368 D HN 0.379 nan 8.370 nan 0.000 0.488 369 D N 0.518 120.933 120.400 0.025 0.000 2.117 369 D HA -0.070 4.570 4.640 0.000 0.000 0.198 369 D C 2.314 178.644 176.300 0.051 0.000 0.982 369 D CA 0.527 54.548 54.000 0.034 0.000 0.828 369 D CB -0.020 40.795 40.800 0.025 0.000 0.967 369 D HN 0.082 nan 8.370 nan 0.000 0.464 370 L N 0.439 121.685 121.223 0.038 0.000 1.976 370 L HA -0.187 4.153 4.340 0.000 0.000 0.209 370 L C 2.666 179.585 176.870 0.082 0.000 1.071 370 L CA 1.536 56.402 54.840 0.043 0.000 0.746 370 L CB -0.943 41.122 42.059 0.009 0.000 0.890 370 L HN 0.170 nan 8.230 nan 0.000 0.432 371 S N -0.077 115.658 115.700 0.058 0.000 2.428 371 S HA -0.243 4.227 4.470 0.000 0.000 0.240 371 S C 1.650 176.295 174.600 0.074 0.000 1.036 371 S CA 1.676 59.911 58.200 0.059 0.000 1.009 371 S CB -0.711 62.511 63.200 0.037 0.000 0.803 371 S HN 0.452 nan 8.310 nan 0.000 0.486 372 N N 1.166 119.915 118.700 0.082 0.000 2.106 372 N HA 0.057 4.797 4.740 0.000 0.000 0.188 372 N C 0.497 176.061 175.510 0.091 0.000 1.029 372 N CA 0.483 53.575 53.050 0.070 0.000 0.848 372 N CB -0.756 37.766 38.487 0.058 0.000 1.007 372 N HN 0.528 nan 8.380 nan 0.000 0.423 373 F N 2.396 122.346 119.950 -0.000 0.000 2.635 373 F HA -0.134 4.393 4.527 -0.000 0.000 0.379 373 F C 0.426 176.226 175.800 -0.000 0.000 1.094 373 F CA 0.519 58.519 58.000 -0.000 0.000 1.300 373 F CB 0.441 39.441 39.000 -0.000 0.000 1.035 373 F HN 0.019 nan 8.300 nan 0.000 0.581 374 Q N 7.006 126.592 119.800 -0.357 0.000 2.341 374 Q HA 0.378 4.718 4.340 0.000 0.000 0.268 374 Q C -0.502 175.433 176.000 -0.107 0.000 1.013 374 Q CA -0.799 54.916 55.803 -0.146 0.000 0.798 374 Q CB 2.048 30.687 28.738 -0.165 0.000 1.253 374 Q HN 0.616 nan 8.270 nan 0.000 0.457 375 L N 0.000 121.300 121.223 0.129 0.000 2.949 375 L HA 0.000 4.340 4.340 0.000 0.000 0.249 375 L CA 0.000 54.956 54.840 0.194 0.000 0.813 375 L CB 0.000 42.152 42.059 0.154 0.000 0.961 375 L HN 0.000 nan 8.230 nan 0.000 0.502