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 1y19_1_A DATA FIRST_RESID 641 DATA SEQUENCE SWVYSPLHYS A 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 641 S HA 0.000 nan 4.470 nan 0.000 0.327 641 S C 0.000 174.530 174.600 -0.116 0.000 1.055 641 S CA 0.000 58.094 58.200 -0.176 0.000 1.107 641 S CB 0.000 63.145 63.200 -0.092 0.000 0.593 642 W N 1.459 122.767 121.300 0.013 0.000 2.377 642 W HA 0.406 5.067 4.660 0.001 0.000 0.341 642 W C -0.261 176.270 176.519 0.021 0.000 1.240 642 W CA -0.047 57.274 57.345 -0.041 0.000 1.311 642 W CB 0.241 29.657 29.460 -0.073 0.000 1.175 642 W HN 0.349 nan 8.180 nan 0.000 0.571 643 V N 4.683 124.751 119.914 0.256 0.000 2.482 643 V HA 0.210 4.330 4.120 0.001 0.000 0.295 643 V C -0.696 175.444 176.094 0.077 0.000 1.026 643 V CA -1.332 61.093 62.300 0.209 0.000 0.856 643 V CB 0.539 32.436 31.823 0.123 0.000 1.001 643 V HN 0.236 nan 8.190 nan 0.000 0.424 644 Y N 1.801 122.160 120.300 0.099 0.000 2.299 644 Y HA 0.442 4.992 4.550 0.001 0.000 0.326 644 Y C 1.035 176.856 175.900 -0.133 0.000 1.164 644 Y CA -0.186 57.919 58.100 0.009 0.000 1.234 644 Y CB 1.500 40.029 38.460 0.116 0.000 1.219 644 Y HN 0.606 nan 8.280 nan 0.000 0.497 645 S N 3.671 119.302 115.700 -0.115 0.000 2.499 645 S HA 0.224 4.695 4.470 0.001 0.000 0.275 645 S C -1.754 172.577 174.600 -0.448 0.000 1.257 645 S CA -1.379 56.686 58.200 -0.226 0.000 1.050 645 S CB 0.779 63.832 63.200 -0.244 0.000 0.937 645 S HN 0.449 nan 8.310 nan 0.000 0.490 646 P HA -0.052 nan 4.420 nan 0.000 0.218 646 P C 1.161 178.261 177.300 -0.333 0.000 1.148 646 P CA 0.565 63.235 63.100 -0.716 0.000 0.822 646 P CB 0.095 31.634 31.700 -0.268 0.000 0.784 647 L N -1.696 119.442 121.223 -0.140 0.000 2.349 647 L HA -0.170 4.171 4.340 0.001 0.000 0.220 647 L C 1.829 178.804 176.870 0.174 0.000 1.130 647 L CA 1.797 56.655 54.840 0.030 0.000 0.791 647 L CB -1.363 40.732 42.059 0.060 0.000 0.918 647 L HN 0.256 nan 8.230 nan 0.000 0.444 648 H N -3.197 115.815 119.070 -0.097 0.000 2.594 648 H HA 0.154 4.710 4.556 0.001 0.000 0.279 648 H C 0.086 175.491 175.328 0.129 0.000 1.042 648 H CA -0.367 55.684 56.048 0.004 0.000 1.177 648 H CB 0.385 30.153 29.762 0.010 0.000 1.524 648 H HN 0.248 nan 8.280 nan 0.000 0.537 649 Y N 2.032 122.405 120.300 0.123 0.000 2.357 649 Y HA -0.040 4.509 4.550 -0.000 0.000 0.340 649 Y C 1.301 177.215 175.900 0.023 0.000 1.260 649 Y CA -0.887 57.248 58.100 0.058 0.000 1.425 649 Y CB 0.804 39.289 38.460 0.042 0.000 1.326 649 Y HN 0.143 nan 8.280 nan 0.000 0.580 650 S N 1.680 117.473 115.700 0.154 0.000 2.566 650 S HA 0.274 4.745 4.470 0.001 0.000 0.280 650 S C 0.258 174.900 174.600 0.069 0.000 1.343 650 S CA -0.730 57.509 58.200 0.066 0.000 1.036 650 S CB 0.783 63.993 63.200 0.017 0.000 0.866 650 S HN 0.792 nan 8.310 nan 0.000 0.526 651 A N 0.000 122.843 122.820 0.039 0.000 0.000 651 A HA 0.000 4.321 4.320 0.001 0.000 0.000 651 A CA 0.000 52.057 52.037 0.034 0.000 0.000 651 A CB 0.000 19.009 19.000 0.016 0.000 0.000 651 A HN 0.000 nan 8.150 nan 0.000 0.000