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 1wso_1_A DATA FIRST_RESID 2 DATA SEQUENCE PLPDccRQKT cScRLYELLH GAGNHAAGIL TL 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 2 P HA 0.000 4.365 4.420 -0.091 0.000 0.216 2 P C 0.000 177.157 177.300 -0.238 0.000 1.155 2 P CA 0.000 63.023 63.100 -0.128 0.000 0.800 2 P CB 0.000 31.646 31.700 -0.090 0.000 0.726 3 L N 0.604 121.721 121.223 -0.176 0.000 2.475 3 L HA 0.453 4.631 4.340 -0.271 0.000 0.253 3 L C -1.488 175.270 176.870 -0.186 0.000 1.198 3 L CA -1.139 53.586 54.840 -0.191 0.000 0.814 3 L CB 0.391 42.398 42.059 -0.087 0.000 1.134 3 L HN -0.161 8.000 8.230 -0.115 0.000 0.478 4 P HA 0.142 4.591 4.420 0.047 0.000 0.271 4 P C -0.779 176.539 177.300 0.029 0.000 1.216 4 P CA -0.557 62.570 63.100 0.045 0.000 0.771 4 P CB 1.102 32.941 31.700 0.232 0.000 0.864 5 D N 2.516 122.936 120.400 0.033 0.000 2.120 5 D HA -0.140 4.506 4.640 0.009 0.000 0.202 5 D C 1.764 178.080 176.300 0.027 0.000 0.972 5 D CA 2.862 56.875 54.000 0.021 0.000 0.837 5 D CB -0.575 40.236 40.800 0.019 0.000 0.989 5 D HN 0.456 8.855 8.370 0.049 0.000 0.469 6 c N -1.304 117.320 118.600 0.039 0.000 2.411 6 c HA -0.203 4.380 4.570 0.022 0.000 0.279 6 c C 1.829 175.935 174.090 0.027 0.000 1.288 6 c CA 2.584 58.931 56.329 0.030 0.000 1.764 6 c CB -1.818 40.710 42.510 0.029 0.000 1.974 6 c HN 0.373 8.634 8.230 0.052 0.000 0.498 7 c N -2.586 116.036 118.600 0.037 0.000 2.446 7 c HA -0.200 4.385 4.570 0.025 0.000 0.279 7 c C 1.749 175.851 174.090 0.020 0.000 1.366 7 c CA 2.284 58.631 56.329 0.032 0.000 1.763 7 c CB -2.026 40.513 42.510 0.048 0.000 1.929 7 c HN 0.144 8.378 8.230 0.052 0.027 0.509 8 R N -0.725 119.785 120.500 0.017 0.000 2.075 8 R HA -0.083 4.262 4.340 0.009 0.000 0.226 8 R C 1.732 178.037 176.300 0.009 0.000 1.114 8 R CA 2.196 58.302 56.100 0.010 0.000 0.972 8 R CB 0.276 30.579 30.300 0.006 0.000 0.869 8 R HN -0.310 7.818 8.270 0.020 0.154 0.437 9 Q N -4.009 115.797 119.800 0.010 0.000 2.319 9 Q HA 0.127 4.471 4.340 0.006 0.000 0.202 9 Q C -0.990 175.014 176.000 0.008 0.000 0.896 9 Q CA -0.057 55.751 55.803 0.008 0.000 0.942 9 Q CB 0.833 29.576 28.738 0.008 0.000 1.083 9 Q HN -0.590 7.687 8.270 0.013 0.000 0.510 10 K N -3.114 117.291 120.400 0.010 0.000 3.077 10 K HA -0.275 4.112 4.320 0.009 -0.061 0.264 10 K C -0.210 176.394 176.600 0.007 0.000 1.008 10 K CA 1.100 57.392 56.287 0.008 0.000 0.740 10 K CB -2.662 29.842 32.500 0.006 0.000 1.273 10 K HN 0.157 8.183 8.250 0.012 0.231 0.477 11 T N -4.249 110.310 114.554 0.008 0.000 3.054 11 T HA 0.131 4.484 4.350 0.005 0.000 0.255 11 T C -0.698 174.006 174.700 0.006 0.000 1.035 11 T CA -0.416 61.688 62.100 0.007 0.000 0.941 11 T CB 0.553 69.425 68.868 0.008 0.000 1.026 11 T HN -0.334 7.907 8.240 0.011 0.006 0.533 12 c N -2.537 116.068 118.600 0.007 0.000 3.056 12 c HA 0.089 4.659 4.570 0.000 0.000 0.336 12 c C -1.414 172.676 174.090 0.001 0.000 1.356 12 c CA -2.282 54.049 56.329 0.003 0.000 1.216 12 c CB 1.361 43.874 42.510 0.006 0.000 1.391 12 c HN -0.710 7.464 8.230 0.008 0.061 0.445 13 S N 0.736 116.430 115.700 -0.009 0.000 2.568 13 S HA -0.017 4.442 4.470 -0.018 0.000 0.282 13 S C 0.971 175.559 174.600 -0.020 0.000 1.338 13 S CA 0.459 58.646 58.200 -0.023 0.000 1.045 13 S CB 0.813 63.987 63.200 -0.043 0.000 0.873 13 S HN 0.069 8.372 8.310 -0.011 0.000 0.516 14 c N 3.487 122.074 118.600 -0.021 0.000 2.504 14 c HA 0.063 4.681 4.570 0.079 0.000 0.279 14 c C 1.303 175.302 174.090 -0.151 0.000 1.358 14 c CA 0.563 56.906 56.329 0.023 0.000 1.747 14 c CB -0.911 41.642 42.510 0.072 0.000 2.037 14 c HN 0.683 8.897 8.230 -0.026 0.000 0.503 15 R N 1.456 121.790 120.500 -0.276 0.000 2.339 15 R HA -0.194 3.556 4.340 -0.983 0.000 0.199 15 R C 1.053 177.040 176.300 -0.521 0.000 1.018 15 R CA 1.927 57.698 56.100 -0.549 0.000 1.036 15 R CB -0.558 29.564 30.300 -0.297 0.000 0.899 15 R HN -0.029 8.145 8.270 -0.160 0.000 0.473 16 L N -2.408 118.642 121.223 -0.289 0.000 2.127 16 L HA -0.312 3.955 4.340 -0.122 0.000 0.211 16 L C 1.002 177.799 176.870 -0.122 0.000 1.089 16 L CA 2.809 57.562 54.840 -0.145 0.000 0.757 16 L CB -0.477 41.557 42.059 -0.041 0.000 0.899 16 L HN -0.659 7.345 8.230 -0.203 0.104 0.434 17 Y N -5.077 115.190 120.300 -0.055 0.000 2.242 17 Y HA -0.381 4.151 4.550 -0.029 0.000 0.291 17 Y C 1.843 177.692 175.900 -0.085 0.000 1.137 17 Y CA 1.496 59.535 58.100 -0.102 0.000 1.181 17 Y CB -1.598 36.715 38.460 -0.244 0.000 0.989 17 Y HN -0.808 7.287 8.280 -0.276 0.019 0.527 18 E N 0.596 120.475 120.200 -0.534 0.000 2.160 18 E HA -0.298 4.140 4.350 0.147 0.000 0.195 18 E C 2.191 178.782 176.600 -0.015 0.000 0.991 18 E CA 2.296 58.593 56.400 -0.172 0.000 0.810 18 E CB -1.125 28.357 29.700 -0.363 0.000 0.742 18 E HN -0.609 6.800 8.360 -1.427 0.094 0.466 19 L N -1.211 119.971 121.223 -0.068 0.000 1.990 19 L HA -0.360 3.968 4.340 -0.021 0.000 0.213 19 L C 2.245 179.146 176.870 0.052 0.000 1.072 19 L CA 4.061 58.893 54.840 -0.012 0.000 0.755 19 L CB -0.329 41.714 42.059 -0.027 0.000 0.889 19 L HN -0.635 7.384 8.230 -0.160 0.115 0.432 20 L N -4.115 117.168 121.223 0.101 0.000 2.179 20 L HA -0.339 4.049 4.340 0.081 0.000 0.208 20 L C 2.328 179.300 176.870 0.170 0.000 1.096 20 L CA 2.899 57.815 54.840 0.126 0.000 0.779 20 L CB -0.552 41.593 42.059 0.143 0.000 0.922 20 L HN -0.776 7.514 8.230 0.100 0.000 0.443 21 H N -1.972 117.149 119.070 0.084 0.000 2.521 21 H HA -0.239 4.368 4.556 0.085 0.000 0.286 21 H C 2.024 177.386 175.328 0.056 0.000 1.034 21 H CA 3.121 59.226 56.048 0.095 0.000 1.278 21 H CB 0.387 30.254 29.762 0.175 0.000 1.386 21 H HN 0.345 8.684 8.280 0.379 0.169 0.567 22 G N -2.810 106.073 108.800 0.139 0.000 2.720 22 G HA2 0.102 4.098 3.960 0.059 0.000 0.204 22 G HA3 0.102 4.099 3.960 0.061 0.000 0.204 22 G C -0.156 174.764 174.900 0.033 0.000 1.113 22 G CA -0.130 45.011 45.100 0.068 0.000 0.805 22 G HN -0.476 7.737 8.290 0.145 0.163 0.536 23 A N 0.073 122.915 122.820 0.037 0.000 2.251 23 A HA 0.151 4.479 4.320 0.013 0.000 0.209 23 A C -0.534 177.062 177.584 0.021 0.000 1.187 23 A CA 0.244 52.294 52.037 0.022 0.000 0.823 23 A CB 0.594 19.607 19.000 0.021 0.000 0.846 23 A HN -0.164 8.017 8.150 0.052 0.000 0.486 24 G N -1.597 107.216 108.800 0.022 0.000 3.069 24 G HA2 -0.107 3.857 3.960 0.006 0.000 0.235 24 G HA3 -0.107 3.870 3.960 0.029 0.000 0.235 24 G C -1.675 173.236 174.900 0.019 0.000 3.841 24 G CA 0.059 45.170 45.100 0.020 0.000 0.498 24 G HN -0.517 7.705 8.290 0.029 0.086 0.354 25 N N 1.181 119.865 118.700 -0.027 0.000 2.270 25 N HA -0.303 4.417 4.740 -0.137 -0.062 0.181 25 N C 0.717 176.224 175.510 -0.006 0.000 1.016 25 N CA 1.281 54.263 53.050 -0.114 0.000 0.870 25 N CB -0.106 38.233 38.487 -0.246 0.000 0.979 25 N HN 0.327 8.681 8.380 -0.043 0.000 0.431 26 H N 0.388 119.410 119.070 -0.079 0.000 2.456 26 H HA -0.184 4.333 4.556 -0.066 0.000 0.296 26 H C 1.362 176.668 175.328 -0.037 0.000 1.079 26 H CA 2.301 58.315 56.048 -0.056 0.000 1.322 26 H CB 0.092 29.832 29.762 -0.037 0.000 1.388 26 H HN 0.022 8.331 8.280 0.074 0.016 0.538 27 A N -1.816 121.058 122.820 0.091 0.000 1.940 27 A HA -0.274 4.067 4.320 0.035 0.000 0.219 27 A C 1.435 179.034 177.584 0.024 0.000 1.176 27 A CA 2.841 54.904 52.037 0.044 0.000 0.631 27 A CB -0.868 18.158 19.000 0.042 0.000 0.814 27 A HN -0.262 7.815 8.150 0.095 0.130 0.446 28 A N -2.836 120.000 122.820 0.026 0.000 1.975 28 A HA -0.010 4.327 4.320 0.028 0.000 0.215 28 A C 2.277 179.863 177.584 0.003 0.000 1.170 28 A CA 2.137 54.189 52.037 0.025 0.000 0.656 28 A CB -0.301 18.732 19.000 0.054 0.000 0.821 28 A HN -0.494 7.562 8.150 0.027 0.110 0.449 29 G N -0.872 107.919 108.800 -0.014 0.000 2.421 29 G HA2 -0.203 3.742 3.960 -0.024 0.000 0.217 29 G HA3 -0.203 3.730 3.960 -0.045 0.000 0.217 29 G C 1.357 176.214 174.900 -0.072 0.000 1.143 29 G CA 1.848 46.925 45.100 -0.040 0.000 0.784 29 G HN -0.426 7.768 8.290 -0.002 0.094 0.541 30 I N 1.113 121.630 120.570 -0.088 0.000 2.494 30 I HA -0.152 3.953 4.170 -0.107 0.000 0.250 30 I C 1.482 177.572 176.117 -0.046 0.000 1.112 30 I CA 1.267 62.513 61.300 -0.091 0.000 1.438 30 I CB -0.201 37.735 38.000 -0.108 0.000 1.111 30 I HN 0.114 8.281 8.210 -0.071 0.000 0.431 31 L N -1.732 119.476 121.223 -0.026 0.000 2.131 31 L HA -0.146 4.187 4.340 -0.013 0.000 0.210 31 L C 1.583 178.448 176.870 -0.008 0.000 1.092 31 L CA 3.138 57.971 54.840 -0.011 0.000 0.759 31 L CB -0.561 41.499 42.059 0.002 0.000 0.903 31 L HN -0.455 7.761 8.230 -0.022 0.000 0.435 32 T N -2.046 112.503 114.554 -0.009 0.000 2.894 32 T HA -0.152 4.199 4.350 0.000 0.000 0.258 32 T C 0.203 174.896 174.700 -0.012 0.000 1.043 32 T CA 0.706 62.804 62.100 -0.004 0.000 1.141 32 T CB 0.687 69.557 68.868 0.003 0.000 0.873 32 T HN -0.650 7.559 8.240 -0.012 0.024 0.449 33 L N 0.000 121.209 121.223 -0.023 0.000 0.000 33 L HA 0.000 4.318 4.340 -0.037 0.000 0.000 33 L CA 0.000 54.824 54.840 -0.027 0.000 0.000 33 L CB 0.000 42.044 42.059 -0.025 0.000 0.000 33 L HN 0.000 8.212 8.230 -0.029 0.000 0.000