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 2esz_1_A DATA FIRST_RESID 3 DATA SEQUENCE TRKSIHIGPG RAFYTTGEI 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 3 T HA 0.000 4.354 4.350 0.006 0.000 0.228 3 T C 0.000 174.705 174.700 0.009 0.000 1.109 3 T CA 0.000 62.104 62.100 0.006 0.000 1.349 3 T CB 0.000 68.871 68.868 0.005 0.000 0.612 4 R N 1.516 122.022 120.500 0.011 0.000 2.297 4 R HA 0.225 4.573 4.340 0.014 0.000 0.308 4 R C -1.023 175.288 176.300 0.019 0.000 1.029 4 R CA -0.527 55.582 56.100 0.015 0.000 0.929 4 R CB 1.090 31.399 30.300 0.015 0.000 1.046 4 R HN -0.045 8.231 8.270 0.010 0.000 0.461 5 K N 3.134 123.548 120.400 0.024 0.000 2.527 5 K HA 0.123 4.464 4.320 0.035 0.000 0.260 5 K C -1.671 174.957 176.600 0.046 0.000 0.937 5 K CA -0.398 55.910 56.287 0.034 0.000 0.826 5 K CB 3.328 35.846 32.500 0.030 0.000 1.359 5 K HN 0.319 8.582 8.250 0.023 0.000 0.434 6 S N 5.065 120.804 115.700 0.066 0.000 2.528 6 S HA 0.225 4.738 4.470 0.071 0.000 0.303 6 S C -1.377 173.299 174.600 0.127 0.000 1.123 6 S CA -0.620 57.634 58.200 0.090 0.000 1.138 6 S CB 0.375 63.638 63.200 0.105 0.000 0.984 6 S HN 0.323 8.673 8.310 0.066 0.000 0.474 7 I N 5.991 126.627 120.570 0.110 0.000 2.359 7 I HA 0.494 4.996 4.170 0.198 -0.213 0.284 7 I C -0.406 175.796 176.117 0.142 0.000 1.018 7 I CA -1.724 59.664 61.300 0.147 0.000 1.173 7 I CB -0.257 37.812 38.000 0.116 0.000 1.326 7 I HN 0.424 8.677 8.210 0.073 0.000 0.462 8 H N 9.255 128.382 119.070 0.094 0.000 2.708 8 H HA 0.299 4.865 4.556 0.017 0.000 0.320 8 H C -1.226 174.095 175.328 -0.011 0.000 0.991 8 H CA -1.081 54.981 56.048 0.023 0.000 1.243 8 H CB 1.828 31.575 29.762 -0.024 0.000 1.446 8 H HN -0.077 8.385 8.280 0.303 0.000 0.502 9 I N 6.847 127.536 120.570 0.198 0.000 2.330 9 I HA 0.186 4.313 4.170 -0.071 0.000 0.286 9 I C -0.024 176.121 176.117 0.046 0.000 1.025 9 I CA -1.113 60.205 61.300 0.029 0.000 1.197 9 I CB -1.366 36.614 38.000 -0.033 0.000 1.358 9 I HN 0.435 8.715 8.210 0.117 0.000 0.467 10 G N 8.273 117.049 108.800 -0.040 0.000 2.548 10 G HA2 0.307 4.278 3.960 0.019 0.000 0.221 10 G HA3 0.307 4.203 3.960 -0.106 0.000 0.221 10 G C -1.153 173.695 174.900 -0.087 0.000 1.796 10 G CA 0.184 45.253 45.100 -0.052 0.000 0.889 10 G HN 0.468 8.688 8.290 -0.117 0.000 0.599 11 P HA 0.098 4.475 4.420 -0.072 0.000 0.302 11 P C 0.037 177.264 177.300 -0.122 0.000 1.301 11 P CA -0.776 62.266 63.100 -0.096 0.000 0.745 11 P CB 0.701 32.349 31.700 -0.086 0.000 1.331 12 G N -3.086 105.660 108.800 -0.090 0.000 3.639 12 G HA2 0.060 3.951 3.960 -0.115 0.000 0.279 12 G HA3 0.060 3.988 3.960 -0.052 0.000 0.279 12 G C -0.835 174.015 174.900 -0.083 0.000 1.312 12 G CA -0.360 44.688 45.100 -0.087 0.000 1.355 12 G HN 0.281 8.531 8.290 -0.067 0.000 0.595 13 R N -3.565 116.859 120.500 -0.127 0.000 2.486 13 R HA 0.030 4.343 4.340 -0.044 0.000 0.200 13 R C -1.873 174.376 176.300 -0.086 0.000 0.729 13 R CA -0.177 55.878 56.100 -0.074 0.000 0.920 13 R CB -0.898 29.390 30.300 -0.020 0.000 1.234 13 R HN -0.672 7.400 8.270 -0.173 0.094 0.628 14 A N 0.939 123.617 122.820 -0.237 0.000 2.422 14 A HA 0.378 4.714 4.320 0.026 0.000 0.302 14 A C -2.151 175.241 177.584 -0.320 0.000 1.041 14 A CA 0.263 52.210 52.037 -0.150 0.000 0.708 14 A CB 2.498 21.408 19.000 -0.149 0.000 1.257 14 A HN -0.274 7.637 8.150 -0.398 0.000 0.414 15 F N 0.867 120.948 119.950 0.218 0.000 2.831 15 F HA 0.250 4.884 4.527 0.178 0.000 0.346 15 F C -1.495 174.490 175.800 0.309 0.000 1.224 15 F CA -0.107 58.016 58.000 0.204 0.000 1.048 15 F CB 1.962 41.024 39.000 0.104 0.000 1.339 15 F HN 0.211 8.732 8.300 0.367 0.000 0.514 16 Y N 5.536 125.966 120.300 0.218 0.000 2.356 16 Y HA 0.260 4.879 4.550 0.115 0.000 0.334 16 Y C -1.536 174.442 175.900 0.130 0.000 0.958 16 Y CA -1.441 56.740 58.100 0.135 0.000 1.196 16 Y CB 1.278 39.789 38.460 0.085 0.000 1.137 16 Y HN 0.265 8.864 8.280 0.532 0.000 0.485 17 T N 3.721 118.355 114.554 0.135 0.000 2.991 17 T HA 0.448 5.030 4.350 0.125 -0.157 0.347 17 T C -0.649 174.074 174.700 0.039 0.000 1.122 17 T CA -1.450 60.705 62.100 0.091 0.000 1.062 17 T CB 0.901 69.801 68.868 0.053 0.000 1.043 17 T HN 0.311 8.570 8.240 0.032 0.000 0.491 18 T N 6.846 121.435 114.554 0.058 0.000 3.170 18 T HA 0.252 4.611 4.350 0.014 0.000 0.315 18 T C -1.748 172.978 174.700 0.043 0.000 0.967 18 T CA -0.296 61.825 62.100 0.034 0.000 1.024 18 T CB 1.335 70.219 68.868 0.026 0.000 1.018 18 T HN -0.265 8.031 8.240 0.093 0.000 0.449 19 G N 5.313 114.130 108.800 0.028 0.000 2.827 19 G HA2 0.196 4.174 3.960 0.031 0.000 0.202 19 G HA3 0.196 4.306 3.960 0.029 -0.133 0.202 19 G C -1.682 173.228 174.900 0.017 0.000 1.185 19 G CA 0.433 45.549 45.100 0.027 0.000 0.920 19 G HN -0.407 7.894 8.290 0.019 0.000 0.550 20 E N 0.248 120.457 120.200 0.015 0.000 2.023 20 E HA 0.011 4.367 4.350 0.009 0.000 0.195 20 E C 0.215 176.819 176.600 0.007 0.000 0.964 20 E CA 0.847 57.253 56.400 0.010 0.000 0.845 20 E CB 1.035 30.741 29.700 0.010 0.000 0.813 20 E HN 0.218 8.464 8.360 0.017 0.124 0.476 21 I N 0.000 120.574 120.570 0.006 0.000 2.984 21 I HA 0.000 4.171 4.170 0.001 0.000 0.288 21 I CA 0.000 61.302 61.300 0.003 0.000 1.566 21 I CB 0.000 38.001 38.000 0.002 0.000 1.214 21 I HN 0.000 8.214 8.210 0.007 0.000 0.494