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_E 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 0.000 174.546 174.600 -0.090 0.000 1.055 641 S CA 0.000 58.094 58.200 -0.177 0.000 1.107 641 S CB 0.000 63.144 63.200 -0.093 0.000 0.593 642 W N 1.025 122.335 121.300 0.017 0.000 2.687 642 W HA 0.280 4.941 4.660 0.000 0.000 0.330 642 W C -0.121 176.427 176.519 0.048 0.000 1.099 642 W CA 0.115 57.449 57.345 -0.019 0.000 1.337 642 W CB 0.118 29.552 29.460 -0.042 0.000 1.164 642 W HN 0.369 nan 8.180 nan 0.000 0.568 643 V N 4.119 124.216 119.914 0.305 0.000 2.524 643 V HA 0.188 4.309 4.120 0.001 0.000 0.297 643 V C -0.690 175.495 176.094 0.151 0.000 1.035 643 V CA -1.344 61.105 62.300 0.248 0.000 0.867 643 V CB 0.610 32.519 31.823 0.143 0.000 1.004 643 V HN 0.248 nan 8.190 nan 0.000 0.426 644 Y N 1.697 122.062 120.300 0.109 0.000 2.304 644 Y HA 0.436 4.987 4.550 0.001 0.000 0.327 644 Y C 1.077 176.922 175.900 -0.092 0.000 1.209 644 Y CA -0.129 57.995 58.100 0.039 0.000 1.299 644 Y CB 1.406 39.956 38.460 0.151 0.000 1.249 644 Y HN 0.603 nan 8.280 nan 0.000 0.519 645 S N 3.499 119.149 115.700 -0.083 0.000 2.499 645 S HA 0.228 4.699 4.470 0.001 0.000 0.275 645 S C -1.766 172.519 174.600 -0.525 0.000 1.257 645 S CA -1.414 56.647 58.200 -0.230 0.000 1.050 645 S CB 0.741 63.788 63.200 -0.254 0.000 0.937 645 S HN 0.435 nan 8.310 nan 0.000 0.490 646 P HA -0.040 nan 4.420 nan 0.000 0.218 646 P C 1.279 178.296 177.300 -0.472 0.000 1.149 646 P CA 0.522 63.072 63.100 -0.917 0.000 0.817 646 P CB 0.083 31.595 31.700 -0.314 0.000 0.785 647 L N -1.407 119.696 121.223 -0.201 0.000 2.189 647 L HA -0.196 4.145 4.340 0.001 0.000 0.214 647 L C 1.895 178.845 176.870 0.133 0.000 1.097 647 L CA 1.822 56.658 54.840 -0.007 0.000 0.764 647 L CB -1.450 40.630 42.059 0.034 0.000 0.900 647 L HN 0.251 nan 8.230 nan 0.000 0.436 648 H N -2.825 116.177 119.070 -0.114 0.000 2.517 648 H HA 0.139 4.695 4.556 0.001 0.000 0.282 648 H C 0.035 175.462 175.328 0.165 0.000 1.023 648 H CA -0.359 55.697 56.048 0.012 0.000 1.169 648 H CB 0.224 29.998 29.762 0.021 0.000 1.454 648 H HN 0.286 nan 8.280 nan 0.000 0.556 649 Y N 1.468 121.841 120.300 0.121 0.000 2.298 649 Y HA 0.017 4.568 4.550 0.001 0.000 0.329 649 Y C 1.194 177.109 175.900 0.025 0.000 1.293 649 Y CA -1.126 57.011 58.100 0.061 0.000 1.388 649 Y CB 0.971 39.460 38.460 0.048 0.000 1.309 649 Y HN 0.116 nan 8.280 nan 0.000 0.544 650 S N 1.522 117.317 115.700 0.158 0.000 2.572 650 S HA 0.410 4.880 4.470 0.001 0.000 0.279 650 S C 0.220 174.861 174.600 0.070 0.000 1.341 650 S CA -0.791 57.451 58.200 0.069 0.000 1.043 650 S CB 0.998 64.209 63.200 0.019 0.000 0.887 650 S HN 0.803 nan 8.310 nan 0.000 0.516 651 A N 0.000 122.846 122.820 0.043 0.000 0.000 651 A HA 0.000 4.321 4.320 0.001 0.000 0.000 651 A CA 0.000 52.059 52.037 0.037 0.000 0.000 651 A CB 0.000 19.012 19.000 0.020 0.000 0.000 651 A HN 0.000 nan 8.150 nan 0.000 0.000