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 1lb0_1_A DATA FIRST_RESID 1 DATA SEQUENCE ELLELDKWAS LWN 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 1 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 1 E C 0.000 176.600 176.600 -0.000 0.000 1.382 1 E CA 0.000 56.401 56.400 0.002 0.000 0.976 1 E CB 0.000 29.704 29.700 0.007 0.000 0.812 2 L N 2.732 123.952 121.223 -0.005 0.000 2.912 2 L HA 0.200 4.538 4.340 -0.005 0.000 0.240 2 L C -0.275 176.586 176.870 -0.013 0.000 1.262 2 L CA -0.362 54.473 54.840 -0.008 0.000 1.058 2 L CB -0.555 41.498 42.059 -0.009 0.000 1.383 2 L HN 0.079 8.305 8.230 -0.007 0.000 0.512 3 L N -0.053 121.161 121.223 -0.014 0.000 2.290 3 L HA 0.009 4.330 4.340 -0.032 0.000 0.284 3 L C 0.930 177.786 176.870 -0.024 0.000 1.078 3 L CA -0.262 54.563 54.840 -0.025 0.000 0.815 3 L CB 0.262 42.305 42.059 -0.027 0.000 1.162 3 L HN -0.531 7.601 8.230 -0.008 0.093 0.435 4 E N 2.725 122.903 120.200 -0.036 0.000 2.230 4 E HA -0.176 4.164 4.350 -0.017 0.000 0.192 4 E C 1.267 177.838 176.600 -0.048 0.000 0.987 4 E CA 2.522 58.902 56.400 -0.033 0.000 0.841 4 E CB 0.436 30.113 29.700 -0.037 0.000 0.783 4 E HN 0.530 8.863 8.360 -0.044 0.000 0.481 5 L N -5.868 115.302 121.223 -0.089 0.000 2.645 5 L HA 0.214 4.459 4.340 -0.159 0.000 0.234 5 L C -0.194 176.624 176.870 -0.088 0.000 1.165 5 L CA 0.033 54.779 54.840 -0.157 0.000 0.944 5 L CB -1.243 40.652 42.059 -0.273 0.000 1.149 5 L HN -0.407 7.770 8.230 -0.089 0.000 0.446 6 D N 0.175 120.566 120.400 -0.014 0.000 2.363 6 D HA -0.191 4.472 4.640 0.038 0.000 0.226 6 D C 1.215 177.577 176.300 0.103 0.000 1.020 6 D CA 1.556 55.579 54.000 0.039 0.000 0.892 6 D CB -0.643 40.174 40.800 0.028 0.000 0.900 6 D HN -0.234 8.019 8.370 -0.018 0.106 0.531 7 K N 0.414 120.888 120.400 0.124 0.000 2.442 7 K HA -0.153 4.245 4.320 0.131 0.000 0.198 7 K C 1.812 178.594 176.600 0.303 0.000 1.042 7 K CA 2.008 58.402 56.287 0.179 0.000 0.958 7 K CB -0.133 32.467 32.500 0.167 0.000 0.766 7 K HN -0.592 7.629 8.250 0.078 0.075 0.474 8 W N -0.824 120.486 121.300 0.017 0.000 3.180 8 W HA -0.040 4.639 4.660 0.032 0.000 0.254 8 W C 1.083 177.631 176.519 0.049 0.000 1.318 8 W CA -0.096 57.263 57.345 0.025 0.000 1.608 8 W CB -0.688 28.773 29.460 0.001 0.000 1.124 8 W HN -0.598 7.736 8.180 0.369 0.067 0.694 9 A N -0.011 122.951 122.820 0.237 0.000 2.019 9 A HA -0.303 4.137 4.320 0.200 0.000 0.219 9 A C 1.984 179.667 177.584 0.164 0.000 1.164 9 A CA 2.857 55.003 52.037 0.183 0.000 0.644 9 A CB -1.082 17.998 19.000 0.134 0.000 0.805 9 A HN -0.275 7.831 8.150 0.224 0.179 0.449 10 S N -1.914 113.858 115.700 0.120 0.000 2.515 10 S HA -0.137 4.376 4.470 0.073 0.000 0.231 10 S C 1.441 176.076 174.600 0.059 0.000 0.987 10 S CA 1.492 59.736 58.200 0.074 0.000 0.936 10 S CB -0.159 63.068 63.200 0.044 0.000 0.766 10 S HN -0.512 7.845 8.310 0.127 0.029 0.528 11 L N -0.572 120.696 121.223 0.075 0.000 2.591 11 L HA -0.059 4.281 4.340 -0.000 0.000 0.228 11 L C 0.159 177.204 176.870 0.292 0.000 1.133 11 L CA 0.934 55.810 54.840 0.061 0.000 0.880 11 L CB -0.067 41.921 42.059 -0.119 0.000 1.033 11 L HN -0.258 7.836 8.230 0.101 0.197 0.450 12 W N -0.824 120.463 121.300 -0.023 0.000 1.887 12 W HA 0.147 4.798 4.660 -0.017 0.000 0.324 12 W C -1.355 175.163 176.519 -0.003 0.000 0.892 12 W CA -0.333 57.008 57.345 -0.006 0.000 2.330 12 W CB 0.699 30.171 29.460 0.019 0.000 1.197 12 W HN -0.517 7.655 8.180 0.288 0.180 0.547 13 N N 0.000 118.709 118.700 0.016 0.000 0.000 13 N HA 0.000 4.677 4.740 -0.105 0.000 0.000 13 N CA 0.000 53.031 53.050 -0.032 0.000 0.000 13 N CB 0.000 38.505 38.487 0.030 0.000 0.000 13 N HN 0.000 8.403 8.380 0.039 0.000 0.000