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_G 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 0.000 174.503 174.600 -0.161 0.000 1.055 641 S CA 0.000 58.080 58.200 -0.200 0.000 1.107 641 S CB 0.000 63.146 63.200 -0.091 0.000 0.593 642 W N 1.310 122.598 121.300 -0.019 0.000 2.364 642 W HA 0.420 5.080 4.660 0.000 0.000 0.343 642 W C -0.225 176.268 176.519 -0.044 0.000 1.237 642 W CA 0.031 57.318 57.345 -0.096 0.000 1.319 642 W CB 0.234 29.594 29.460 -0.166 0.000 1.179 642 W HN 0.367 nan 8.180 nan 0.000 0.578 643 V N 3.857 123.882 119.914 0.186 0.000 2.569 643 V HA 0.231 4.351 4.120 0.000 0.000 0.301 643 V C -0.802 175.304 176.094 0.020 0.000 1.044 643 V CA -1.381 61.015 62.300 0.160 0.000 0.874 643 V CB 0.740 32.622 31.823 0.098 0.000 1.002 643 V HN 0.257 nan 8.190 nan 0.000 0.424 644 Y N 1.544 121.884 120.300 0.067 0.000 2.320 644 Y HA 0.521 5.072 4.550 0.000 0.000 0.324 644 Y C 0.975 176.773 175.900 -0.170 0.000 1.190 644 Y CA -0.383 57.690 58.100 -0.045 0.000 1.215 644 Y CB 1.615 40.077 38.460 0.003 0.000 1.221 644 Y HN 0.608 nan 8.280 nan 0.000 0.486 645 S N 3.237 118.862 115.700 -0.125 0.000 2.489 645 S HA 0.251 4.721 4.470 0.000 0.000 0.277 645 S C -1.812 172.553 174.600 -0.392 0.000 1.230 645 S CA -1.458 56.625 58.200 -0.195 0.000 1.053 645 S CB 0.755 63.855 63.200 -0.167 0.000 0.955 645 S HN 0.443 nan 8.310 nan 0.000 0.488 646 P HA -0.084 nan 4.420 nan 0.000 0.218 646 P C 1.124 178.302 177.300 -0.204 0.000 1.146 646 P CA 0.667 63.513 63.100 -0.424 0.000 0.813 646 P CB 0.081 31.723 31.700 -0.097 0.000 0.778 647 L N -1.806 119.371 121.223 -0.077 0.000 2.353 647 L HA -0.163 4.178 4.340 0.000 0.000 0.220 647 L C 1.917 178.859 176.870 0.119 0.000 1.133 647 L CA 1.747 56.614 54.840 0.045 0.000 0.798 647 L CB -1.316 40.796 42.059 0.088 0.000 0.922 647 L HN 0.245 nan 8.230 nan 0.000 0.445 648 H N -2.842 116.164 119.070 -0.106 0.000 2.520 648 H HA 0.161 4.717 4.556 0.000 0.000 0.284 648 H C -0.013 175.377 175.328 0.104 0.000 1.037 648 H CA -0.267 55.771 56.048 -0.016 0.000 1.168 648 H CB 0.338 30.090 29.762 -0.016 0.000 1.497 648 H HN 0.263 nan 8.280 nan 0.000 0.547 649 Y N 1.737 122.097 120.300 0.100 0.000 2.300 649 Y HA 0.010 4.560 4.550 0.000 0.000 0.328 649 Y C 1.171 177.077 175.900 0.009 0.000 1.270 649 Y CA -1.087 57.039 58.100 0.044 0.000 1.352 649 Y CB 0.971 39.452 38.460 0.035 0.000 1.286 649 Y HN 0.105 nan 8.280 nan 0.000 0.536 650 S N 1.783 117.573 115.700 0.150 0.000 2.568 650 S HA 0.336 4.807 4.470 0.000 0.000 0.282 650 S C 0.289 174.924 174.600 0.059 0.000 1.338 650 S CA -0.766 57.471 58.200 0.062 0.000 1.045 650 S CB 0.870 64.080 63.200 0.016 0.000 0.873 650 S HN 0.810 nan 8.310 nan 0.000 0.516 651 A N 0.000 122.840 122.820 0.033 0.000 0.000 651 A HA 0.000 4.320 4.320 0.000 0.000 0.000 651 A CA 0.000 52.054 52.037 0.028 0.000 0.000 651 A CB 0.000 19.007 19.000 0.012 0.000 0.000 651 A HN 0.000 nan 8.150 nan 0.000 0.000