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 1wm8_2_A DATA FIRST_RESID 1 DATA SEQUENCE VGcEEcPMHc KGKNANPTcD DGVcNcNV 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 V HA 0.000 4.122 4.120 0.003 0.000 0.244 1 V C 0.000 176.096 176.094 0.003 0.000 1.182 1 V CA 0.000 62.302 62.300 0.003 0.000 1.235 1 V CB 0.000 31.824 31.823 0.002 0.000 1.184 2 G N 2.941 111.743 108.800 0.003 0.000 3.636 2 G HA2 0.197 4.159 3.960 0.003 0.000 0.260 2 G HA3 0.197 4.158 3.960 0.003 0.000 0.260 2 G C -0.921 173.981 174.900 0.005 0.000 1.014 2 G CA -0.489 44.613 45.100 0.003 0.000 1.797 2 G HN -0.060 8.232 8.290 0.003 0.000 0.637 3 c N 0.206 118.810 118.600 0.006 0.000 2.480 3 c HA 0.098 4.674 4.570 0.010 0.000 0.358 3 c C -0.593 173.503 174.090 0.010 0.000 1.309 3 c CA 0.425 56.760 56.329 0.009 0.000 2.465 3 c CB 0.651 43.168 42.510 0.011 0.000 2.379 3 c HN 0.015 8.248 8.230 0.006 0.000 0.642 4 E N 0.228 120.436 120.200 0.014 0.000 1.547 4 E HA -0.216 4.142 4.350 0.014 0.000 0.237 4 E C 0.386 176.999 176.600 0.021 0.000 1.060 4 E CA 1.389 57.798 56.400 0.015 0.000 1.460 4 E CB 0.136 29.843 29.700 0.011 0.000 4.261 4 E HN 0.370 8.741 8.360 0.017 0.000 0.827 5 E N 1.309 121.521 120.200 0.021 0.000 2.017 5 E HA -0.278 4.090 4.350 0.031 0.000 0.193 5 E C 1.759 178.387 176.600 0.047 0.000 0.997 5 E CA 2.352 58.769 56.400 0.028 0.000 0.804 5 E CB -0.218 29.491 29.700 0.016 0.000 0.757 5 E HN 0.445 8.814 8.360 0.015 0.000 0.448 6 c N -0.334 118.292 118.600 0.044 0.000 2.328 6 c HA -0.256 4.357 4.570 0.071 0.000 0.276 6 c C 0.032 174.199 174.090 0.129 0.000 1.173 6 c CA 3.844 60.218 56.329 0.076 0.000 1.774 6 c CB -2.335 40.203 42.510 0.048 0.000 2.009 6 c HN 0.293 8.539 8.230 0.027 0.000 0.436 7 P HA -0.217 4.233 4.420 0.050 0.000 0.221 7 P C 1.575 178.899 177.300 0.041 0.000 1.145 7 P CA 2.350 65.482 63.100 0.053 0.000 0.795 7 P CB -0.426 31.288 31.700 0.025 0.000 0.775 8 M N -1.150 118.486 119.600 0.059 0.000 2.073 8 M HA -0.432 4.057 4.480 0.016 0.000 0.258 8 M C 1.206 177.535 176.300 0.048 0.000 1.070 8 M CA 3.074 58.400 55.300 0.044 0.000 1.103 8 M CB -0.457 32.171 32.600 0.047 0.000 1.321 8 M HN -0.346 7.957 8.290 0.062 0.024 0.405 9 H N -1.117 117.953 119.070 -0.000 0.000 2.426 9 H HA -0.295 4.261 4.556 -0.000 0.000 0.298 9 H C 0.492 175.820 175.328 -0.000 0.000 1.107 9 H CA 2.933 58.981 56.048 -0.000 0.000 1.298 9 H CB -1.095 28.667 29.762 -0.000 0.000 1.377 9 H HN -0.333 8.091 8.280 0.240 0.000 0.519 10 c N -0.948 117.243 118.600 -0.683 0.000 2.369 10 c HA -0.310 3.800 4.570 -0.767 0.000 0.273 10 c C 0.926 174.860 174.090 -0.260 0.000 1.172 10 c CA 2.275 58.281 56.329 -0.537 0.000 1.791 10 c CB -1.002 41.347 42.510 -0.269 0.000 2.086 10 c HN -0.513 7.441 8.230 -0.433 0.015 0.459 11 K N -0.162 120.152 120.400 -0.143 0.000 1.885 11 K HA -0.395 3.886 4.320 -0.065 0.000 0.209 11 K C -0.247 176.320 176.600 -0.056 0.000 1.093 11 K CA 1.383 57.626 56.287 -0.074 0.000 1.427 11 K CB -2.181 30.295 32.500 -0.040 0.000 0.899 11 K HN -0.483 7.685 8.250 -0.130 0.004 0.297 12 G N -1.525 107.239 108.800 -0.059 0.000 4.849 12 G HA2 0.140 4.087 3.960 -0.021 0.000 0.247 12 G HA3 0.140 4.082 3.960 -0.029 0.000 0.247 12 G C -1.272 173.612 174.900 -0.027 0.000 1.128 12 G CA 0.069 45.149 45.100 -0.032 0.000 0.864 12 G HN -0.285 7.963 8.290 -0.070 0.000 0.567 13 K N -3.150 117.235 120.400 -0.026 0.000 2.415 13 K HA -0.062 4.250 4.320 -0.015 0.000 0.436 13 K C -1.920 174.667 176.600 -0.022 0.000 0.522 13 K CA -0.063 56.213 56.287 -0.020 0.000 1.952 13 K CB -0.733 31.757 32.500 -0.017 0.000 0.621 13 K HN -0.169 8.064 8.250 -0.029 0.000 0.324 14 N N 1.949 120.632 118.700 -0.030 0.000 2.396 14 N HA 0.139 4.864 4.740 -0.026 0.000 0.275 14 N C -2.189 173.296 175.510 -0.043 0.000 1.218 14 N CA -0.088 52.944 53.050 -0.030 0.000 0.812 14 N CB 1.995 40.468 38.487 -0.023 0.000 1.592 14 N HN -0.063 8.296 8.380 -0.035 0.000 0.480 15 A N 3.556 126.352 122.820 -0.039 0.000 2.329 15 A HA 0.037 4.335 4.320 -0.037 0.000 0.276 15 A C -2.295 175.266 177.584 -0.039 0.000 1.010 15 A CA 0.031 52.040 52.037 -0.046 0.000 0.523 15 A CB -0.131 18.825 19.000 -0.073 0.000 1.635 15 A HN 0.337 8.468 8.150 -0.031 0.000 0.748 16 N N 0.090 118.766 118.700 -0.040 0.000 2.482 16 N HA -0.116 4.604 4.740 -0.033 0.000 0.349 16 N C -1.842 173.657 175.510 -0.019 0.000 1.574 16 N CA -0.216 52.817 53.050 -0.028 0.000 3.166 16 N CB -1.452 37.022 38.487 -0.021 0.000 1.483 16 N HN 0.273 8.625 8.380 -0.046 0.000 1.237 17 P HA 0.020 4.437 4.420 -0.006 0.000 0.226 17 P C -0.524 176.774 177.300 -0.003 0.000 1.275 17 P CA 0.864 63.959 63.100 -0.007 0.000 0.772 17 P CB 0.284 31.980 31.700 -0.006 0.000 0.766 18 T N -0.581 113.972 114.554 -0.001 0.000 2.681 18 T HA -0.038 4.313 4.350 0.003 0.000 0.333 18 T C 0.242 174.945 174.700 0.005 0.000 1.049 18 T CA -0.042 62.060 62.100 0.002 0.000 1.002 18 T CB 0.651 69.520 68.868 0.002 0.000 1.161 18 T HN -0.332 7.907 8.240 -0.001 0.000 0.519 19 c N 0.057 118.661 118.600 0.008 0.000 2.525 19 c HA -0.007 4.572 4.570 0.015 0.000 0.291 19 c C -1.199 172.897 174.090 0.010 0.000 1.351 19 c CA 0.533 56.869 56.329 0.011 0.000 1.771 19 c CB -0.210 42.307 42.510 0.012 0.000 2.177 19 c HN 0.158 8.392 8.230 0.007 0.000 0.510 20 D N -3.004 117.400 120.400 0.007 0.000 2.838 20 D HA -0.280 4.363 4.640 0.005 0.000 0.237 20 D C -1.673 174.631 176.300 0.007 0.000 1.059 20 D CA 0.405 54.409 54.000 0.006 0.000 0.763 20 D CB -2.418 38.386 40.800 0.007 0.000 1.070 20 D HN -0.059 8.315 8.370 0.006 0.000 0.437 21 D N -2.637 117.766 120.400 0.006 0.000 3.635 21 D HA -0.189 4.454 4.640 0.005 0.000 0.258 21 D C 0.338 176.642 176.300 0.006 0.000 1.899 21 D CA 0.536 54.539 54.000 0.005 0.000 1.163 21 D CB -0.027 40.776 40.800 0.004 0.000 0.848 21 D HN -0.258 8.115 8.370 0.006 0.000 1.044 22 G N -1.286 107.517 108.800 0.006 0.000 2.545 22 G HA2 -0.276 3.688 3.960 0.006 0.000 0.217 22 G HA3 -0.276 3.687 3.960 0.005 0.000 0.217 22 G C -0.605 174.300 174.900 0.008 0.000 1.218 22 G CA 0.930 46.034 45.100 0.006 0.000 0.787 22 G HN 0.310 8.602 8.290 0.005 0.000 0.571 23 V N -1.508 118.411 119.914 0.008 0.000 3.672 23 V HA -0.168 3.958 4.120 0.011 0.000 0.301 23 V C -0.915 175.188 176.094 0.015 0.000 1.123 23 V CA 0.204 62.511 62.300 0.011 0.000 1.210 23 V CB 0.771 32.600 31.823 0.010 0.000 1.089 23 V HN -0.464 7.730 8.190 0.007 0.000 0.491 24 c N -2.615 115.997 118.600 0.021 0.000 3.231 24 c HA 0.420 5.533 4.570 0.022 -0.530 0.343 24 c C -2.063 172.050 174.090 0.038 0.000 1.349 24 c CA -1.488 54.858 56.329 0.028 0.000 1.209 24 c CB 2.791 45.321 42.510 0.033 0.000 1.475 24 c HN 0.280 8.522 8.230 0.021 0.000 0.460 25 N N -1.868 116.856 118.700 0.041 0.000 3.091 25 N HA -0.056 4.744 4.740 0.100 0.000 0.325 25 N C -1.377 174.140 175.510 0.011 0.000 1.247 25 N CA -0.361 52.720 53.050 0.052 0.000 0.800 25 N CB 0.213 38.726 38.487 0.044 0.000 1.825 25 N HN 0.167 8.568 8.380 0.035 0.000 0.332 26 c N -1.044 117.550 118.600 -0.010 0.000 2.464 26 c HA 0.192 4.736 4.570 -0.043 0.000 0.398 26 c C -0.291 173.790 174.090 -0.015 0.000 1.451 26 c CA -0.545 55.763 56.329 -0.035 0.000 1.986 26 c CB 1.151 43.624 42.510 -0.063 0.000 2.004 26 c HN 0.413 8.647 8.230 0.006 0.000 0.530 27 N N -3.055 115.634 118.700 -0.018 0.000 2.461 27 N HA -0.222 4.512 4.740 -0.009 0.000 0.299 27 N C -1.522 173.982 175.510 -0.011 0.000 1.617 27 N CA 0.302 53.346 53.050 -0.010 0.000 3.198 27 N CB -0.125 38.359 38.487 -0.004 0.000 1.582 27 N HN 0.200 8.564 8.380 -0.026 0.000 1.136 28 V N 0.000 119.906 119.914 -0.013 0.000 2.409 28 V HA 0.000 4.113 4.120 -0.012 0.000 0.244 28 V CA 0.000 62.293 62.300 -0.011 0.000 1.235 28 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 28 V HN 0.000 8.182 8.190 -0.014 0.000 0.556