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_K 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 0.000 174.521 174.600 -0.132 0.000 1.055 641 S CA 0.000 58.094 58.200 -0.177 0.000 1.107 641 S CB 0.000 63.159 63.200 -0.068 0.000 0.593 642 W N 1.125 122.430 121.300 0.009 0.000 2.345 642 W HA 0.418 5.078 4.660 0.000 0.000 0.346 642 W C -0.190 176.335 176.519 0.010 0.000 1.243 642 W CA 0.064 57.380 57.345 -0.047 0.000 1.327 642 W CB 0.221 29.617 29.460 -0.105 0.000 1.187 642 W HN 0.372 nan 8.180 nan 0.000 0.588 643 V N 2.971 123.040 119.914 0.258 0.000 2.612 643 V HA 0.216 4.336 4.120 -0.000 0.000 0.301 643 V C -0.819 175.324 176.094 0.083 0.000 1.059 643 V CA -1.369 61.057 62.300 0.211 0.000 0.886 643 V CB 0.741 32.640 31.823 0.126 0.000 1.007 643 V HN 0.266 nan 8.190 nan 0.000 0.426 644 Y N 1.473 121.838 120.300 0.108 0.000 2.335 644 Y HA 0.511 5.061 4.550 -0.000 0.000 0.323 644 Y C 1.003 176.842 175.900 -0.101 0.000 1.224 644 Y CA -0.321 57.798 58.100 0.032 0.000 1.241 644 Y CB 1.546 40.096 38.460 0.150 0.000 1.235 644 Y HN 0.601 nan 8.280 nan 0.000 0.492 645 S N 2.969 118.610 115.700 -0.098 0.000 2.452 645 S HA 0.263 4.733 4.470 -0.000 0.000 0.284 645 S C -1.835 172.454 174.600 -0.518 0.000 1.171 645 S CA -1.536 56.526 58.200 -0.230 0.000 1.064 645 S CB 0.729 63.787 63.200 -0.237 0.000 0.967 645 S HN 0.423 nan 8.310 nan 0.000 0.484 646 P HA -0.084 nan 4.420 nan 0.000 0.218 646 P C 1.228 178.271 177.300 -0.429 0.000 1.148 646 P CA 0.630 63.274 63.100 -0.760 0.000 0.822 646 P CB 0.096 31.659 31.700 -0.227 0.000 0.784 647 L N -1.533 119.575 121.223 -0.192 0.000 2.127 647 L HA -0.190 4.150 4.340 -0.000 0.000 0.211 647 L C 1.977 178.913 176.870 0.109 0.000 1.089 647 L CA 1.815 56.649 54.840 -0.010 0.000 0.757 647 L CB -1.558 40.525 42.059 0.040 0.000 0.899 647 L HN 0.250 nan 8.230 nan 0.000 0.434 648 H N -2.616 116.376 119.070 -0.131 0.000 2.524 648 H HA 0.117 4.673 4.556 0.000 0.000 0.280 648 H C -0.053 175.365 175.328 0.149 0.000 1.018 648 H CA -0.325 55.721 56.048 -0.003 0.000 1.165 648 H CB 0.137 29.905 29.762 0.010 0.000 1.411 648 H HN 0.290 nan 8.280 nan 0.000 0.569 649 Y N 1.458 121.827 120.300 0.115 0.000 2.307 649 Y HA 0.023 4.573 4.550 -0.000 0.000 0.324 649 Y C 1.198 177.111 175.900 0.021 0.000 1.238 649 Y CA -1.198 56.936 58.100 0.056 0.000 1.280 649 Y CB 0.996 39.482 38.460 0.044 0.000 1.248 649 Y HN 0.131 nan 8.280 nan 0.000 0.508 650 S N 1.663 117.457 115.700 0.157 0.000 2.576 650 S HA 0.327 4.797 4.470 -0.000 0.000 0.272 650 S C 0.305 174.948 174.600 0.071 0.000 1.352 650 S CA -0.755 57.487 58.200 0.070 0.000 1.021 650 S CB 0.848 64.061 63.200 0.022 0.000 0.887 650 S HN 0.797 nan 8.310 nan 0.000 0.542 651 A N 0.000 122.845 122.820 0.042 0.000 0.000 651 A HA 0.000 4.320 4.320 -0.000 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 0.019 0.000 0.000 651 A HN 0.000 nan 8.150 nan 0.000 0.000