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_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 55.801 55.803 -0.004 0.000 1.022 360 Q CB 0.000 28.736 28.738 -0.004 0.000 1.108 361 I N -1.323 119.244 120.570 -0.005 0.000 2.982 361 I HA 0.715 4.884 4.170 -0.001 0.000 0.312 361 I C -1.077 175.037 176.117 -0.006 0.000 1.041 361 I CA -0.557 60.739 61.300 -0.006 0.000 1.053 361 I CB 1.893 39.888 38.000 -0.008 0.000 1.248 361 I HN 0.739 nan 8.210 nan 0.000 0.471 362 D N 2.090 122.486 120.400 -0.006 0.000 2.412 362 D HA 0.330 4.969 4.640 -0.001 0.000 0.224 362 D C 0.303 176.599 176.300 -0.007 0.000 1.093 362 D CA -0.222 53.775 54.000 -0.006 0.000 0.850 362 D CB 1.071 41.868 40.800 -0.005 0.000 1.046 362 D HN 0.470 nan 8.370 nan 0.000 0.507 363 S N 2.439 118.135 115.700 -0.007 0.000 2.555 363 S HA -0.101 4.369 4.470 -0.001 0.000 0.230 363 S C 0.703 175.298 174.600 -0.008 0.000 0.978 363 S CA -0.022 58.173 58.200 -0.008 0.000 0.934 363 S CB -0.348 62.847 63.200 -0.007 0.000 0.766 363 S HN 0.668 nan 8.310 nan 0.000 0.533 364 E N 1.966 122.162 120.200 -0.006 0.000 2.585 364 E HA 0.032 4.382 4.350 -0.001 0.000 0.252 364 E C -1.014 175.582 176.600 -0.007 0.000 0.981 364 E CA 0.258 56.655 56.400 -0.005 0.000 0.943 364 E CB 0.324 30.021 29.700 -0.004 0.000 0.923 364 E HN -0.044 nan 8.360 nan 0.000 0.486 365 V N 5.321 125.231 119.914 -0.007 0.000 2.443 365 V HA 0.141 4.260 4.120 -0.001 0.000 0.293 365 V C -0.623 175.469 176.094 -0.004 0.000 1.021 365 V CA -0.932 61.363 62.300 -0.008 0.000 0.848 365 V CB 1.663 33.479 31.823 -0.011 0.000 0.998 365 V HN 0.746 nan 8.190 nan 0.000 0.424 366 D N 3.404 123.803 120.400 -0.003 0.000 2.374 366 D HA 0.182 4.821 4.640 -0.001 0.000 0.240 366 D C 1.336 177.638 176.300 0.003 0.000 1.229 366 D CA 0.113 54.114 54.000 0.002 0.000 0.895 366 D CB 1.415 42.218 40.800 0.005 0.000 1.046 366 D HN 0.608 nan 8.370 nan 0.000 0.498 367 T N 1.633 116.189 114.554 0.003 0.000 2.995 367 T HA -0.087 4.263 4.350 -0.001 0.000 0.269 367 T C 1.153 175.860 174.700 0.011 0.000 1.091 367 T CA 0.485 62.587 62.100 0.005 0.000 1.128 367 T CB 0.224 69.094 68.868 0.003 0.000 0.891 367 T HN 0.384 nan 8.240 nan 0.000 0.492 368 D N 1.384 121.791 120.400 0.013 0.000 2.137 368 D HA -0.064 4.576 4.640 -0.001 0.000 0.202 368 D C 1.928 178.243 176.300 0.025 0.000 0.970 368 D CA 0.946 54.956 54.000 0.017 0.000 0.837 368 D CB -0.276 40.532 40.800 0.014 0.000 0.981 368 D HN 0.326 nan 8.370 nan 0.000 0.475 369 D N 0.705 121.119 120.400 0.024 0.000 2.149 369 D HA -0.123 4.517 4.640 -0.001 0.000 0.198 369 D C 2.276 178.607 176.300 0.051 0.000 0.990 369 D CA 0.731 54.751 54.000 0.034 0.000 0.839 369 D CB -0.108 40.708 40.800 0.026 0.000 0.948 369 D HN 0.118 nan 8.370 nan 0.000 0.460 370 L N 0.217 121.463 121.223 0.038 0.000 2.093 370 L HA -0.133 4.207 4.340 -0.001 0.000 0.208 370 L C 2.588 179.508 176.870 0.083 0.000 1.085 370 L CA 1.263 56.130 54.840 0.045 0.000 0.755 370 L CB -0.711 41.352 42.059 0.007 0.000 0.904 370 L HN 0.153 nan 8.230 nan 0.000 0.435 371 S N -0.286 115.451 115.700 0.061 0.000 2.440 371 S HA -0.155 4.315 4.470 -0.001 0.000 0.238 371 S C 1.642 176.288 174.600 0.076 0.000 1.010 371 S CA 1.195 59.432 58.200 0.061 0.000 0.972 371 S CB -0.549 62.674 63.200 0.038 0.000 0.774 371 S HN 0.443 nan 8.310 nan 0.000 0.501 372 N N 1.445 120.195 118.700 0.083 0.000 2.120 372 N HA 0.042 4.781 4.740 -0.001 0.000 0.188 372 N C 0.425 175.987 175.510 0.086 0.000 1.024 372 N CA 0.484 53.576 53.050 0.070 0.000 0.852 372 N CB -0.909 37.615 38.487 0.063 0.000 1.003 372 N HN 0.510 nan 8.380 nan 0.000 0.424 373 F N 1.674 121.624 119.950 -0.000 0.000 2.629 373 F HA -0.093 4.434 4.527 -0.000 0.000 0.369 373 F C 0.791 176.591 175.800 -0.000 0.000 1.125 373 F CA 0.422 58.422 58.000 -0.000 0.000 1.330 373 F CB 0.444 39.444 39.000 -0.000 0.000 1.071 373 F HN -0.011 nan 8.300 nan 0.000 0.595 374 Q N 5.853 125.387 119.800 -0.443 0.000 2.454 374 Q HA 0.390 4.729 4.340 -0.001 0.000 0.255 374 Q C -0.724 175.195 176.000 -0.136 0.000 1.034 374 Q CA -0.515 55.163 55.803 -0.208 0.000 0.736 374 Q CB 0.767 29.361 28.738 -0.238 0.000 1.210 374 Q HN 0.643 nan 8.270 nan 0.000 0.500 375 L N 0.000 121.302 121.223 0.131 0.000 2.949 375 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 375 L CA 0.000 54.959 54.840 0.198 0.000 0.813 375 L CB 0.000 42.155 42.059 0.160 0.000 0.961 375 L HN 0.000 nan 8.230 nan 0.000 0.502