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 1wkx_1_A DATA FIRST_RESID 1 DATA SEQUENCE EQcGRQAGGK LcPDNLccSQ WGWcGSTDEY cSPDHNcQSN cKD 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.256 176.600 -0.573 0.000 1.382 1 E CA 0.000 55.777 56.400 -1.039 0.000 0.976 1 E CB 0.000 29.263 29.700 -0.728 0.000 0.812 2 Q N -0.182 119.286 119.800 -0.554 0.000 2.391 2 Q HA 0.238 4.575 4.340 -0.004 0.000 0.211 2 Q C 0.225 176.152 176.000 -0.121 0.000 0.908 2 Q CA 0.789 56.499 55.803 -0.155 0.000 0.920 2 Q CB 0.511 29.275 28.738 0.043 0.000 1.056 2 Q HN 0.651 nan 8.270 nan 0.000 0.523 3 c N -4.310 114.184 118.600 -0.178 0.000 3.295 3 c HA 0.874 5.442 4.570 -0.004 0.000 0.341 3 c C 0.574 174.601 174.090 -0.104 0.000 1.418 3 c CA -0.380 55.893 56.329 -0.094 0.000 1.240 3 c CB 0.918 43.411 42.510 -0.028 0.000 1.562 3 c HN 0.590 nan 8.230 nan 0.000 0.457 4 G N 1.215 109.978 108.800 -0.062 0.000 2.642 4 G HA2 -0.141 3.816 3.960 -0.004 0.000 0.231 4 G HA3 -0.141 3.816 3.960 -0.004 0.000 0.231 4 G C 0.352 175.212 174.900 -0.066 0.000 1.338 4 G CA 0.464 45.529 45.100 -0.058 0.000 0.883 4 G HN 1.194 nan 8.290 nan 0.000 0.570 5 R N -0.349 120.113 120.500 -0.063 0.000 2.103 5 R HA -0.152 4.185 4.340 -0.004 0.000 0.242 5 R C 2.852 179.115 176.300 -0.062 0.000 1.142 5 R CA 2.390 58.456 56.100 -0.057 0.000 0.960 5 R CB -0.377 29.889 30.300 -0.057 0.000 0.858 5 R HN 0.611 nan 8.270 nan 0.000 0.439 6 Q N -0.206 119.546 119.800 -0.080 0.000 2.234 6 Q HA -0.083 4.254 4.340 -0.004 0.000 0.206 6 Q C 1.210 177.153 176.000 -0.096 0.000 0.980 6 Q CA 1.679 57.431 55.803 -0.086 0.000 0.869 6 Q CB 0.131 28.798 28.738 -0.117 0.000 0.912 6 Q HN 0.347 nan 8.270 nan 0.000 0.436 7 A N -0.605 122.152 122.820 -0.106 0.000 2.610 7 A HA 0.544 4.862 4.320 -0.004 0.000 0.286 7 A C 0.992 178.541 177.584 -0.059 0.000 1.306 7 A CA 0.163 52.145 52.037 -0.092 0.000 0.942 7 A CB -0.511 18.418 19.000 -0.119 0.000 1.112 7 A HN 0.306 nan 8.150 nan 0.000 0.527 8 G N -1.094 107.676 108.800 -0.049 0.000 2.283 8 G HA2 0.108 4.066 3.960 -0.004 0.000 0.280 8 G HA3 0.108 4.066 3.960 -0.004 0.000 0.280 8 G C 1.434 176.315 174.900 -0.032 0.000 1.029 8 G CA 0.925 46.004 45.100 -0.035 0.000 0.840 8 G HN 2.182 nan 8.290 nan 0.000 0.505 9 G N -1.572 107.206 108.800 -0.036 0.000 2.175 9 G HA2 -0.259 3.698 3.960 -0.004 0.000 0.244 9 G HA3 -0.259 3.698 3.960 -0.004 0.000 0.244 9 G C 0.465 175.349 174.900 -0.026 0.000 0.982 9 G CA 0.774 45.856 45.100 -0.029 0.000 0.641 9 G HN 0.980 nan 8.290 nan 0.000 0.527 10 K N 0.227 120.608 120.400 -0.031 0.000 2.485 10 K HA 0.330 4.648 4.320 -0.004 0.000 0.277 10 K C 0.832 177.421 176.600 -0.018 0.000 0.990 10 K CA 0.253 56.525 56.287 -0.024 0.000 0.994 10 K CB 0.477 32.958 32.500 -0.032 0.000 0.906 10 K HN 0.318 nan 8.250 nan 0.000 0.488 11 L N 2.222 123.441 121.223 -0.007 0.000 2.360 11 L HA 0.259 4.596 4.340 -0.004 0.000 0.271 11 L C 0.225 177.100 176.870 0.008 0.000 1.057 11 L CA -1.067 53.774 54.840 0.001 0.000 0.803 11 L CB 1.394 43.454 42.059 0.003 0.000 1.207 11 L HN 0.684 nan 8.230 nan 0.000 0.445 12 c N 1.688 120.299 118.600 0.017 0.000 2.595 12 c HA 0.326 4.893 4.570 -0.004 0.000 0.384 12 c C -1.554 172.546 174.090 0.018 0.000 1.289 12 c CA -0.792 55.552 56.329 0.026 0.000 2.372 12 c CB 0.009 42.541 42.510 0.036 0.000 2.593 12 c HN 0.545 nan 8.230 nan 0.000 0.639 13 P HA 0.183 nan 4.420 nan 0.000 0.276 13 P C -0.307 176.997 177.300 0.007 0.000 1.252 13 P CA 0.273 63.381 63.100 0.013 0.000 0.802 13 P CB 0.292 32.001 31.700 0.015 0.000 1.035 14 D N 0.142 120.544 120.400 0.003 0.000 2.751 14 D HA -0.219 4.418 4.640 -0.004 0.000 0.233 14 D C -0.192 176.106 176.300 -0.003 0.000 1.149 14 D CA 1.359 55.358 54.000 -0.001 0.000 0.682 14 D CB -2.210 38.587 40.800 -0.005 0.000 1.068 14 D HN 0.663 nan 8.370 nan 0.000 0.429 15 N N -2.190 116.511 118.700 0.001 0.000 2.708 15 N HA -0.255 4.482 4.740 -0.004 0.000 0.251 15 N C 0.023 175.534 175.510 0.002 0.000 1.123 15 N CA 0.769 53.821 53.050 0.003 0.000 0.739 15 N CB -1.006 37.482 38.487 0.002 0.000 1.113 15 N HN 0.451 nan 8.380 nan 0.000 0.561 16 L N 0.556 121.778 121.223 -0.001 0.000 2.439 16 L HA 0.209 4.546 4.340 -0.004 0.000 0.269 16 L C 0.755 177.636 176.870 0.018 0.000 1.179 16 L CA -0.573 54.261 54.840 -0.010 0.000 0.828 16 L CB 0.445 42.487 42.059 -0.028 0.000 1.106 16 L HN 0.199 nan 8.230 nan 0.000 0.467 17 c N 1.526 120.142 118.600 0.028 0.000 2.601 17 c HA 0.118 4.685 4.570 -0.004 0.000 0.409 17 c C 0.673 174.851 174.090 0.146 0.000 1.293 17 c CA -1.059 55.322 56.329 0.086 0.000 2.101 17 c CB 0.090 42.676 42.510 0.126 0.000 2.639 17 c HN 0.820 nan 8.230 nan 0.000 0.592 18 c N 5.350 124.028 118.600 0.130 0.000 2.246 18 c HA 0.520 5.087 4.570 -0.004 0.000 0.329 18 c C 1.051 175.240 174.090 0.166 0.000 1.221 18 c CA -0.281 56.136 56.329 0.146 0.000 1.697 18 c CB -1.497 41.053 42.510 0.066 0.000 2.312 18 c HN 1.089 nan 8.230 nan 0.000 0.509 19 S N 4.709 120.564 115.700 0.258 0.000 2.606 19 S HA 0.085 4.552 4.470 -0.004 0.000 0.257 19 S C 1.281 175.904 174.600 0.040 0.000 1.327 19 S CA 0.222 58.515 58.200 0.155 0.000 0.984 19 S CB 0.549 63.815 63.200 0.109 0.000 0.941 19 S HN 0.904 nan 8.310 nan 0.000 0.576 20 Q N -0.388 119.362 119.800 -0.083 0.000 2.297 20 Q HA -0.147 4.191 4.340 -0.004 0.000 0.208 20 Q C 1.018 176.799 176.000 -0.365 0.000 0.981 20 Q CA 1.584 57.219 55.803 -0.280 0.000 0.876 20 Q CB -0.555 27.911 28.738 -0.454 0.000 0.921 20 Q HN 0.896 nan 8.270 nan 0.000 0.446 21 W N 0.551 121.865 121.300 0.024 0.000 3.139 21 W HA 0.349 5.009 4.660 0.001 0.000 0.260 21 W C 0.922 177.362 176.519 -0.131 0.000 1.312 21 W CA 0.199 57.570 57.345 0.044 0.000 1.606 21 W CB 0.540 30.129 29.460 0.215 0.000 1.118 21 W HN 0.356 nan 8.180 nan 0.000 0.675 22 G N -0.720 108.075 108.800 -0.009 0.000 2.165 22 G HA2 -0.261 3.697 3.960 -0.004 0.000 0.226 22 G HA3 -0.261 3.697 3.960 -0.004 0.000 0.226 22 G C -0.677 173.928 174.900 -0.491 0.000 1.035 22 G CA -0.613 44.329 45.100 -0.262 0.000 0.744 22 G HN 0.230 nan 8.290 nan 0.000 0.501 23 W N -1.142 120.276 121.300 0.196 0.000 2.781 23 W HA 0.661 5.319 4.660 -0.003 0.000 0.345 23 W C 0.441 177.152 176.519 0.319 0.000 1.085 23 W CA -1.276 56.205 57.345 0.228 0.000 1.198 23 W CB 1.278 30.883 29.460 0.241 0.000 1.423 23 W HN 0.252 nan 8.180 nan 0.000 0.532 24 c N 2.271 121.153 118.600 0.469 0.000 2.350 24 c HA 0.973 5.540 4.570 -0.004 0.000 0.348 24 c C 0.794 174.832 174.090 -0.088 0.000 1.260 24 c CA -0.074 56.392 56.329 0.228 0.000 1.966 24 c CB -0.044 42.540 42.510 0.124 0.000 2.380 24 c HN 0.842 nan 8.230 nan 0.000 0.535 25 G N 0.872 109.423 108.800 -0.415 0.000 2.554 25 G HA2 0.548 4.505 3.960 -0.004 0.000 0.306 25 G HA3 0.548 4.505 3.960 -0.004 0.000 0.306 25 G C -0.181 174.392 174.900 -0.545 0.000 1.320 25 G CA 0.340 44.792 45.100 -1.081 0.000 0.800 25 G HN 0.878 nan 8.290 nan 0.000 0.481 26 S N -1.750 113.677 115.700 -0.455 0.000 2.847 26 S HA 0.352 4.819 4.470 -0.004 0.000 0.254 26 S C 0.696 175.277 174.600 -0.031 0.000 1.039 26 S CA 0.810 58.922 58.200 -0.146 0.000 1.113 26 S CB 0.039 63.173 63.200 -0.110 0.000 1.092 26 S HN 1.278 nan 8.310 nan 0.000 0.620 27 T N -0.746 113.829 114.554 0.035 0.000 2.937 27 T HA 0.490 4.837 4.350 -0.004 0.000 0.283 27 T C 0.567 175.389 174.700 0.202 0.000 1.012 27 T CA -0.154 62.023 62.100 0.128 0.000 0.997 27 T CB 1.057 70.010 68.868 0.141 0.000 1.136 27 T HN -0.059 nan 8.240 nan 0.000 0.551 28 D N 0.130 120.620 120.400 0.149 0.000 2.158 28 D HA -0.149 4.489 4.640 -0.004 0.000 0.197 28 D C 1.704 178.090 176.300 0.144 0.000 0.995 28 D CA 1.411 55.508 54.000 0.162 0.000 0.846 28 D CB -0.078 40.814 40.800 0.153 0.000 0.941 28 D HN 0.684 nan 8.370 nan 0.000 0.456 29 E N -1.202 118.982 120.200 -0.026 0.000 2.204 29 E HA -0.165 4.182 4.350 -0.004 0.000 0.195 29 E C 1.387 177.899 176.600 -0.147 0.000 0.990 29 E CA 1.005 57.194 56.400 -0.352 0.000 0.821 29 E CB -0.179 29.302 29.700 -0.366 0.000 0.750 29 E HN 0.585 nan 8.360 nan 0.000 0.477 30 Y N -1.926 118.392 120.300 0.030 0.000 2.389 30 Y HA 0.066 4.612 4.550 -0.006 0.000 0.292 30 Y C 1.979 177.927 175.900 0.081 0.000 1.117 30 Y CA 0.275 58.424 58.100 0.082 0.000 1.195 30 Y CB 0.043 38.553 38.460 0.083 0.000 1.076 30 Y HN 0.074 nan 8.280 nan 0.000 0.548 31 c N -1.348 117.403 118.600 0.252 0.000 2.865 31 c HA 0.225 4.793 4.570 -0.004 0.000 0.280 31 c C 1.294 175.463 174.090 0.132 0.000 1.255 31 c CA -0.345 56.082 56.329 0.163 0.000 1.705 31 c CB -0.524 42.064 42.510 0.129 0.000 2.080 31 c HN 0.277 nan 8.230 nan 0.000 0.591 32 S N 1.430 117.231 115.700 0.168 0.000 2.537 32 S HA 0.243 4.711 4.470 -0.004 0.000 0.275 32 S C -1.611 173.042 174.600 0.087 0.000 1.272 32 S CA -0.893 57.387 58.200 0.133 0.000 1.050 32 S CB 1.059 64.372 63.200 0.188 0.000 0.961 32 S HN 0.125 nan 8.310 nan 0.000 0.496 33 P HA -0.042 nan 4.420 nan 0.000 0.222 33 P C 0.426 177.707 177.300 -0.032 0.000 1.147 33 P CA 0.826 63.929 63.100 0.006 0.000 0.790 33 P CB 0.084 31.783 31.700 -0.003 0.000 0.780 34 D N -2.100 118.257 120.400 -0.071 0.000 2.310 34 D HA -0.118 4.519 4.640 -0.004 0.000 0.212 34 D C 1.054 177.159 176.300 -0.324 0.000 0.965 34 D CA 1.093 54.979 54.000 -0.191 0.000 0.879 34 D CB -0.378 40.277 40.800 -0.242 0.000 0.921 34 D HN 0.386 nan 8.370 nan 0.000 0.510 35 H N 0.266 119.332 119.070 -0.006 0.000 2.592 35 H HA 0.150 4.703 4.556 -0.004 0.000 0.279 35 H C 0.083 175.375 175.328 -0.060 0.000 1.089 35 H CA -0.149 55.887 56.048 -0.019 0.000 1.150 35 H CB 0.285 30.052 29.762 0.009 0.000 1.575 35 H HN 0.025 nan 8.280 nan 0.000 0.547 36 N N 0.451 119.156 118.700 0.009 0.000 2.740 36 N HA -0.184 4.553 4.740 -0.004 0.000 0.248 36 N C 0.369 175.865 175.510 -0.023 0.000 1.062 36 N CA 0.576 53.605 53.050 -0.034 0.000 0.704 36 N CB -2.152 36.279 38.487 -0.092 0.000 0.968 36 N HN 0.379 nan 8.380 nan 0.000 0.547 37 c N 0.625 119.242 118.600 0.028 0.000 2.597 37 c HA -0.015 4.553 4.570 -0.004 0.000 0.412 37 c C 1.969 176.068 174.090 0.015 0.000 1.348 37 c CA 0.304 56.660 56.329 0.046 0.000 1.769 37 c CB 0.145 42.703 42.510 0.080 0.000 2.641 37 c HN 0.494 nan 8.230 nan 0.000 0.612 38 Q N 2.333 122.142 119.800 0.016 0.000 2.349 38 Q HA 0.162 4.500 4.340 -0.004 0.000 0.209 38 Q C 0.623 176.628 176.000 0.008 0.000 0.920 38 Q CA 0.884 56.686 55.803 -0.002 0.000 0.901 38 Q CB 0.251 28.979 28.738 -0.017 0.000 1.021 38 Q HN 0.939 nan 8.270 nan 0.000 0.519 39 S N -1.205 114.511 115.700 0.026 0.000 2.567 39 S HA 0.302 4.769 4.470 -0.004 0.000 0.270 39 S C -0.709 173.912 174.600 0.034 0.000 1.152 39 S CA -0.794 57.420 58.200 0.023 0.000 0.835 39 S CB 0.921 64.130 63.200 0.014 0.000 1.115 39 S HN 0.403 nan 8.310 nan 0.000 0.459 40 N N -0.592 118.123 118.700 0.026 0.000 2.735 40 N HA -0.152 4.585 4.740 -0.004 0.000 0.248 40 N C -0.250 175.282 175.510 0.036 0.000 1.083 40 N CA 0.845 53.911 53.050 0.027 0.000 0.703 40 N CB -1.984 36.519 38.487 0.026 0.000 1.005 40 N HN 0.761 nan 8.380 nan 0.000 0.550 41 c N 0.327 118.949 118.600 0.036 0.000 2.520 41 c HA 0.329 4.896 4.570 -0.004 0.000 0.376 41 c C 1.459 175.572 174.090 0.039 0.000 1.268 41 c CA -0.654 55.703 56.329 0.046 0.000 2.414 41 c CB 1.002 43.537 42.510 0.041 0.000 2.521 41 c HN 0.355 nan 8.230 nan 0.000 0.618 42 K N 0.688 121.116 120.400 0.047 0.000 2.155 42 K HA 0.533 4.850 4.320 -0.004 0.000 0.237 42 K C 0.432 177.051 176.600 0.031 0.000 1.040 42 K CA 1.019 57.330 56.287 0.039 0.000 0.912 42 K CB 0.383 32.912 32.500 0.048 0.000 1.137 42 K HN 1.038 nan 8.250 nan 0.000 0.498 43 D N 0.000 120.415 120.400 0.025 0.000 6.856 43 D HA 0.000 4.637 4.640 -0.004 0.000 0.175 43 D CA 0.000 54.011 54.000 0.018 0.000 0.868 43 D CB 0.000 40.809 40.800 0.016 0.000 0.688 43 D HN 0.000 nan 8.370 nan 0.000 0.683