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_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 -0.005 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 0.475 121.041 120.570 -0.006 0.000 2.689 361 I HA 0.722 4.893 4.170 0.000 0.000 0.299 361 I C -1.317 174.796 176.117 -0.006 0.000 1.059 361 I CA -0.601 60.695 61.300 -0.007 0.000 1.055 361 I CB 2.224 40.219 38.000 -0.008 0.000 1.243 361 I HN -0.024 nan 8.210 nan 0.000 0.425 362 D N 3.399 123.795 120.400 -0.007 0.000 2.380 362 D HA 0.274 4.914 4.640 0.000 0.000 0.230 362 D C 0.540 176.835 176.300 -0.008 0.000 1.154 362 D CA -0.071 53.925 54.000 -0.006 0.000 0.859 362 D CB 1.263 42.059 40.800 -0.006 0.000 1.045 362 D HN 0.489 nan 8.370 nan 0.000 0.495 363 S N 2.451 118.146 115.700 -0.007 0.000 2.603 363 S HA -0.101 4.369 4.470 0.000 0.000 0.229 363 S C 0.642 175.237 174.600 -0.008 0.000 0.972 363 S CA 0.001 58.197 58.200 -0.008 0.000 0.935 363 S CB -0.305 62.891 63.200 -0.007 0.000 0.769 363 S HN 0.652 nan 8.310 nan 0.000 0.536 364 E N 2.056 122.252 120.200 -0.007 0.000 2.415 364 E HA 0.142 4.492 4.350 0.000 0.000 0.260 364 E C -0.926 175.669 176.600 -0.008 0.000 1.016 364 E CA 0.061 56.457 56.400 -0.006 0.000 0.924 364 E CB 0.385 30.082 29.700 -0.005 0.000 0.961 364 E HN -0.048 nan 8.360 nan 0.000 0.459 365 V N 4.837 124.746 119.914 -0.008 0.000 2.487 365 V HA 0.233 4.353 4.120 0.000 0.000 0.298 365 V C -0.593 175.497 176.094 -0.006 0.000 1.028 365 V CA -0.984 61.310 62.300 -0.010 0.000 0.860 365 V CB 1.784 33.599 31.823 -0.013 0.000 0.991 365 V HN 0.732 nan 8.190 nan 0.000 0.427 366 D N 3.072 123.469 120.400 -0.005 0.000 2.396 366 D HA 0.265 4.905 4.640 0.000 0.000 0.225 366 D C 1.289 177.590 176.300 0.001 0.000 1.121 366 D CA -0.117 53.883 54.000 0.000 0.000 0.853 366 D CB 1.802 42.604 40.800 0.003 0.000 1.043 366 D HN 0.656 nan 8.370 nan 0.000 0.500 367 T N 0.934 115.489 114.554 0.003 0.000 2.951 367 T HA -0.110 4.240 4.350 0.000 0.000 0.268 367 T C 1.066 175.774 174.700 0.013 0.000 1.073 367 T CA 0.618 62.722 62.100 0.005 0.000 1.134 367 T CB 0.102 68.972 68.868 0.004 0.000 0.884 367 T HN 0.249 nan 8.240 nan 0.000 0.479 368 D N 1.397 121.805 120.400 0.014 0.000 2.149 368 D HA -0.074 4.566 4.640 0.000 0.000 0.201 368 D C 2.008 178.323 176.300 0.025 0.000 0.972 368 D CA 0.766 54.777 54.000 0.018 0.000 0.835 368 D CB -0.451 40.358 40.800 0.014 0.000 0.966 368 D HN 0.328 nan 8.370 nan 0.000 0.476 369 D N 0.318 120.732 120.400 0.023 0.000 2.117 369 D HA -0.111 4.529 4.640 0.000 0.000 0.197 369 D C 2.129 178.458 176.300 0.048 0.000 0.987 369 D CA 0.618 54.637 54.000 0.032 0.000 0.829 369 D CB 0.070 40.883 40.800 0.022 0.000 0.961 369 D HN 0.194 nan 8.370 nan 0.000 0.460 370 L N 0.838 122.082 121.223 0.035 0.000 2.072 370 L HA -0.136 4.204 4.340 0.000 0.000 0.205 370 L C 2.756 179.676 176.870 0.082 0.000 1.079 370 L CA 1.176 56.041 54.840 0.043 0.000 0.752 370 L CB -0.625 41.434 42.059 -0.000 0.000 0.906 370 L HN 0.073 nan 8.230 nan 0.000 0.436 371 S N -0.090 115.644 115.700 0.058 0.000 2.462 371 S HA -0.187 4.283 4.470 0.000 0.000 0.243 371 S C 1.590 176.234 174.600 0.074 0.000 1.003 371 S CA 1.342 59.577 58.200 0.058 0.000 0.970 371 S CB -0.598 62.623 63.200 0.036 0.000 0.762 371 S HN 0.473 nan 8.310 nan 0.000 0.510 372 N N 1.089 119.841 118.700 0.087 0.000 2.171 372 N HA 0.060 4.800 4.740 0.000 0.000 0.184 372 N C 0.446 176.014 175.510 0.096 0.000 1.021 372 N CA 0.366 53.461 53.050 0.076 0.000 0.854 372 N CB -0.723 37.804 38.487 0.067 0.000 0.994 372 N HN 0.482 nan 8.380 nan 0.000 0.426 373 F N 2.498 122.448 119.950 -0.000 0.000 2.635 373 F HA -0.123 4.404 4.527 -0.000 0.000 0.379 373 F C 0.700 176.500 175.800 -0.000 0.000 1.094 373 F CA 0.544 58.544 58.000 -0.000 0.000 1.300 373 F CB 0.425 39.425 39.000 -0.000 0.000 1.035 373 F HN -0.008 nan 8.300 nan 0.000 0.581 374 Q N 5.722 125.281 119.800 -0.403 0.000 2.293 374 Q HA 0.447 4.787 4.340 0.000 0.000 0.261 374 Q C -0.583 175.331 176.000 -0.144 0.000 0.960 374 Q CA -0.790 54.893 55.803 -0.201 0.000 0.882 374 Q CB 1.984 30.591 28.738 -0.218 0.000 1.275 374 Q HN 0.601 nan 8.270 nan 0.000 0.445 375 L N 0.000 121.272 121.223 0.082 0.000 2.949 375 L HA 0.000 4.340 4.340 0.000 0.000 0.249 375 L CA 0.000 54.935 54.840 0.159 0.000 0.813 375 L CB 0.000 42.145 42.059 0.144 0.000 0.961 375 L HN 0.000 nan 8.230 nan 0.000 0.502