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 1wmt_1_A DATA FIRST_RESID 1 DATA SEQUENCE VHTNIPcRGT SDcYEPcEKK YNcARAKcMN RHcNcYNNcP W 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 4.114 4.120 -0.009 0.000 0.244 1 V C 0.000 176.110 176.094 0.027 0.000 1.182 1 V CA 0.000 62.288 62.300 -0.020 0.000 1.235 1 V CB 0.000 31.816 31.823 -0.011 0.000 1.184 2 H N 1.161 120.188 119.070 -0.073 0.000 2.944 2 H HA 0.124 4.757 4.556 -0.079 -0.125 0.278 2 H C -0.635 174.682 175.328 -0.019 0.000 1.083 2 H CA -0.443 55.571 56.048 -0.057 0.000 1.479 2 H CB -0.449 29.284 29.762 -0.048 0.000 1.486 2 H HN 0.034 8.389 8.280 0.124 0.000 0.493 3 T N 2.965 117.422 114.554 -0.162 0.000 2.937 3 T HA 0.183 4.452 4.350 -0.135 0.000 0.283 3 T C -0.994 173.530 174.700 -0.294 0.000 1.012 3 T CA -2.343 59.664 62.100 -0.154 0.000 0.997 3 T CB 2.462 71.347 68.868 0.029 0.000 1.136 3 T HN 0.031 8.259 8.240 -0.020 0.000 0.551 4 N N 0.220 118.812 118.700 -0.180 0.000 2.389 4 N HA 0.144 4.704 4.740 -0.300 0.000 0.260 4 N C -0.789 174.775 175.510 0.091 0.000 1.191 4 N CA -0.930 52.012 53.050 -0.180 0.000 0.885 4 N CB 0.512 38.846 38.487 -0.256 0.000 1.162 4 N HN 0.167 8.483 8.380 -0.107 0.000 0.512 5 I N 2.405 123.026 120.570 0.086 0.000 2.533 5 I HA 0.043 4.250 4.170 0.061 0.000 0.284 5 I C -1.659 174.523 176.117 0.109 0.000 1.109 5 I CA -2.244 59.103 61.300 0.078 0.000 1.412 5 I CB -0.307 37.702 38.000 0.014 0.000 1.396 5 I HN -0.902 7.242 8.210 0.033 0.086 0.543 6 P HA 0.300 4.755 4.420 -0.298 -0.214 0.275 6 P C -0.679 176.563 177.300 -0.097 0.000 1.276 6 P CA -1.124 61.924 63.100 -0.086 0.000 0.782 6 P CB -1.206 30.475 31.700 -0.032 0.000 0.851 7 c N 0.253 118.769 118.600 -0.140 0.000 3.321 7 c HA 0.396 4.933 4.570 -0.054 0.000 0.363 7 c C -1.163 172.878 174.090 -0.082 0.000 1.705 7 c CA -2.368 53.917 56.329 -0.073 0.000 1.298 7 c CB 3.251 45.745 42.510 -0.026 0.000 2.086 7 c HN -0.228 7.745 8.230 -0.239 0.113 0.438 8 R N 0.336 120.812 120.500 -0.040 0.000 2.492 8 R HA 0.127 4.437 4.340 -0.049 0.000 0.219 8 R C -0.646 175.646 176.300 -0.013 0.000 0.886 8 R CA 0.492 56.573 56.100 -0.033 0.000 1.003 8 R CB 1.868 32.154 30.300 -0.023 0.000 1.345 8 R HN 0.513 8.772 8.270 -0.019 0.000 0.631 9 G N -3.540 105.262 108.800 0.003 0.000 2.696 9 G HA2 0.275 4.238 3.960 0.005 0.000 0.295 9 G HA3 0.275 4.240 3.960 0.008 0.000 0.295 9 G C -0.554 174.364 174.900 0.030 0.000 1.398 9 G CA -0.987 44.119 45.100 0.011 0.000 0.920 9 G HN -0.723 7.572 8.290 0.009 0.000 0.492 10 T N 1.979 116.540 114.554 0.012 0.000 2.652 10 T HA -0.439 4.004 4.350 0.057 -0.058 0.267 10 T C 1.529 176.231 174.700 0.004 0.000 1.039 10 T CA 4.397 66.503 62.100 0.010 0.000 1.153 10 T CB -0.038 68.800 68.868 -0.051 0.000 0.863 10 T HN 0.342 8.581 8.240 -0.001 0.000 0.428 11 S N -0.765 114.879 115.700 -0.093 0.000 3.188 11 S HA -0.112 3.994 4.470 -0.607 0.000 0.257 11 S C -1.037 173.710 174.600 0.245 0.000 1.163 11 S CA 0.880 59.018 58.200 -0.103 0.000 1.259 11 S CB -0.951 62.187 63.200 -0.104 0.000 0.995 11 S HN -0.189 8.069 8.310 -0.086 0.000 0.474 12 D N -0.691 119.916 120.400 0.345 0.000 1.769 12 D HA 0.031 4.783 4.640 0.187 0.000 0.521 12 D C 0.715 177.099 176.300 0.140 0.000 0.976 12 D CA 1.453 55.572 54.000 0.197 0.000 1.053 12 D CB 0.890 41.746 40.800 0.092 0.000 1.746 12 D HN 0.198 8.675 8.370 0.391 0.127 0.532 13 c N 2.253 120.945 118.600 0.154 0.000 2.514 13 c HA -0.008 4.573 4.570 0.019 0.000 0.271 13 c C 0.600 174.742 174.090 0.087 0.000 1.399 13 c CA 0.853 57.227 56.329 0.075 0.000 1.765 13 c CB -1.457 41.088 42.510 0.059 0.000 1.893 13 c HN -0.153 8.180 8.230 0.172 0.000 0.531 14 Y N -2.189 118.089 120.300 -0.037 0.000 2.529 14 Y HA 0.058 4.565 4.550 -0.071 0.000 0.290 14 Y C 0.494 176.358 175.900 -0.059 0.000 1.177 14 Y CA -1.415 56.657 58.100 -0.047 0.000 1.305 14 Y CB -1.561 36.894 38.460 -0.009 0.000 1.047 14 Y HN -0.008 8.663 8.280 0.587 -0.039 0.522 15 E N 1.764 121.620 120.200 -0.573 0.000 2.072 15 E HA 0.066 4.207 4.350 -0.811 -0.278 0.190 15 E C -0.523 175.874 176.600 -0.339 0.000 0.982 15 E CA 3.426 59.487 56.400 -0.566 0.000 0.803 15 E CB -1.941 27.556 29.700 -0.339 0.000 0.755 15 E HN -0.585 7.533 8.360 -0.274 0.078 0.453 16 P HA -0.111 4.179 4.420 -0.217 0.000 0.220 16 P C 1.454 178.503 177.300 -0.420 0.000 1.148 16 P CA 2.319 65.262 63.100 -0.262 0.000 0.803 16 P CB -0.590 30.988 31.700 -0.203 0.000 0.782 17 c N -3.101 115.244 118.600 -0.426 0.000 2.467 17 c HA -0.226 3.622 4.570 -1.203 0.000 0.279 17 c C 2.014 175.892 174.090 -0.352 0.000 1.347 17 c CA 3.057 59.038 56.329 -0.581 0.000 1.748 17 c CB -1.336 41.011 42.510 -0.273 0.000 1.977 17 c HN 0.085 7.994 8.230 -0.314 0.133 0.501 18 E N 0.648 120.697 120.200 -0.252 0.000 2.033 18 E HA -0.344 4.111 4.350 -0.057 -0.140 0.189 18 E C 2.331 178.878 176.600 -0.088 0.000 0.979 18 E CA 2.690 59.016 56.400 -0.123 0.000 0.802 18 E CB -0.289 29.326 29.700 -0.141 0.000 0.763 18 E HN -0.515 7.533 8.360 -0.307 0.128 0.449 19 K N -1.756 118.561 120.400 -0.138 0.000 2.097 19 K HA -0.228 4.066 4.320 -0.043 0.000 0.206 19 K C 1.727 178.282 176.600 -0.075 0.000 1.049 19 K CA 2.912 59.145 56.287 -0.089 0.000 0.933 19 K CB -0.024 32.411 32.500 -0.108 0.000 0.717 19 K HN 0.198 8.330 8.250 -0.198 0.000 0.442 20 K N -2.418 117.884 120.400 -0.164 0.000 2.107 20 K HA -0.097 4.227 4.320 0.005 0.000 0.211 20 K C 1.662 178.340 176.600 0.129 0.000 1.024 20 K CA 2.066 58.303 56.287 -0.083 0.000 0.953 20 K CB 0.687 33.026 32.500 -0.267 0.000 0.831 20 K HN -0.117 7.839 8.250 -0.276 0.129 0.454 21 Y N -4.345 115.938 120.300 -0.027 0.000 2.529 21 Y HA -0.002 4.536 4.550 -0.020 0.000 0.290 21 Y C -0.371 175.509 175.900 -0.033 0.000 1.177 21 Y CA -2.291 55.789 58.100 -0.033 0.000 1.305 21 Y CB -1.235 37.193 38.460 -0.053 0.000 1.047 21 Y HN -0.526 7.358 8.280 -0.660 0.000 0.522 22 N N -3.231 115.520 118.700 0.086 0.000 2.738 22 N HA -0.399 4.572 4.740 0.117 -0.161 0.249 22 N C -0.827 174.640 175.510 -0.072 0.000 1.047 22 N CA 0.874 53.989 53.050 0.108 0.000 0.707 22 N CB -1.562 37.046 38.487 0.201 0.000 0.937 22 N HN -0.363 7.886 8.380 0.017 0.141 0.545 23 c N -4.118 114.375 118.600 -0.179 0.000 3.721 23 c HA 0.122 3.970 4.570 -1.203 0.000 0.562 23 c C -0.117 173.804 174.090 -0.281 0.000 1.399 23 c CA 0.437 56.458 56.329 -0.513 0.000 2.478 23 c CB 0.973 43.305 42.510 -0.296 0.000 3.668 23 c HN -0.415 7.767 8.230 -0.081 0.000 0.565 24 A N 0.870 123.645 122.820 -0.075 0.000 5.699 24 A HA -0.432 4.086 4.320 0.066 -0.158 0.280 24 A C -0.871 176.815 177.584 0.171 0.000 2.071 24 A CA 1.719 53.814 52.037 0.097 0.000 0.714 24 A CB -0.792 18.337 19.000 0.216 0.000 1.162 24 A HN -0.750 7.242 8.150 -0.089 0.105 0.363 25 R N -2.865 117.803 120.500 0.280 0.000 3.405 25 R HA -0.454 3.977 4.340 0.151 0.000 0.258 25 R C -1.150 175.331 176.300 0.301 0.000 1.030 25 R CA 0.507 56.737 56.100 0.218 0.000 0.691 25 R CB -2.406 27.982 30.300 0.146 0.000 1.093 25 R HN 0.497 9.019 8.270 0.419 0.000 0.448 26 A N -3.206 119.761 122.820 0.245 0.000 2.252 26 A HA 0.127 4.440 4.320 -0.012 0.000 0.305 26 A C -1.281 176.360 177.584 0.095 0.000 1.097 26 A CA -1.487 50.621 52.037 0.118 0.000 0.849 26 A CB 1.876 20.946 19.000 0.117 0.000 1.142 26 A HN -0.323 8.034 8.150 0.354 0.006 0.499 27 K N -0.725 119.685 120.400 0.017 0.000 2.426 27 K HA 0.220 4.571 4.320 0.052 0.000 0.254 27 K C -0.904 175.724 176.600 0.046 0.000 0.936 27 K CA -1.555 54.759 56.287 0.044 0.000 0.801 27 K CB 2.942 35.479 32.500 0.062 0.000 1.139 27 K HN -0.258 7.853 8.250 -0.065 0.100 0.424 28 c N 9.632 128.261 118.600 0.047 0.000 2.518 28 c HA 0.188 4.976 4.570 0.060 -0.182 0.456 28 c C -0.909 173.211 174.090 0.050 0.000 1.016 28 c CA -0.624 55.734 56.329 0.048 0.000 1.210 28 c CB -2.349 40.178 42.510 0.028 0.000 1.542 28 c HN 0.436 8.749 8.230 0.037 -0.060 0.545 29 M N 5.232 124.885 119.600 0.088 0.000 2.478 29 M HA 0.244 4.758 4.480 0.058 0.000 0.327 29 M C -0.645 175.750 176.300 0.158 0.000 1.187 29 M CA -1.238 54.117 55.300 0.091 0.000 1.022 29 M CB 2.945 35.584 32.600 0.065 0.000 1.629 29 M HN -0.320 8.006 8.290 0.114 0.032 0.461 30 N N 0.269 119.046 118.700 0.129 0.000 2.714 30 N HA -0.402 4.421 4.740 0.139 0.000 0.253 30 N C -0.883 174.743 175.510 0.193 0.000 1.024 30 N CA 0.697 53.868 53.050 0.201 0.000 0.726 30 N CB -1.858 36.807 38.487 0.297 0.000 0.908 30 N HN 0.656 9.085 8.380 0.082 0.000 0.542 31 R N -9.972 110.507 120.500 -0.035 0.000 3.569 31 R HA -0.511 3.828 4.340 -0.189 -0.112 0.260 31 R C -1.289 174.568 176.300 -0.738 0.000 1.078 31 R CA 1.471 57.387 56.100 -0.306 0.000 0.716 31 R CB -3.432 26.669 30.300 -0.331 0.000 1.088 31 R HN 0.540 8.810 8.270 -0.000 0.000 0.473 32 H N -4.519 114.571 119.070 0.034 0.000 2.990 32 H HA 0.800 5.581 4.556 -0.006 -0.228 0.343 32 H C -0.681 174.665 175.328 0.030 0.000 1.270 32 H CA -0.895 55.161 56.048 0.013 0.000 1.118 32 H CB 4.531 34.282 29.762 -0.018 0.000 1.861 32 H HN -0.260 7.877 8.280 0.028 0.160 0.544 33 c N -0.360 118.318 118.600 0.129 0.000 2.605 33 c HA -0.053 4.645 4.570 0.069 -0.086 0.404 33 c C -0.888 173.267 174.090 0.108 0.000 1.284 33 c CA 1.123 57.498 56.329 0.077 0.000 2.199 33 c CB 0.617 43.143 42.510 0.027 0.000 2.647 33 c HN 0.281 8.675 8.230 0.133 -0.085 0.604 34 N N 4.287 123.026 118.700 0.066 0.000 2.685 34 N HA 0.364 5.311 4.740 0.155 -0.114 0.252 34 N C -1.780 173.550 175.510 -0.300 0.000 1.261 34 N CA -0.332 52.735 53.050 0.028 0.000 0.768 34 N CB 1.269 39.791 38.487 0.059 0.000 1.304 34 N HN 0.143 8.525 8.380 0.032 0.017 0.536 35 c N 1.202 119.623 118.600 -0.298 0.000 2.548 35 c HA 0.449 4.685 4.570 -0.754 -0.118 0.412 35 c C -0.056 173.551 174.090 -0.805 0.000 1.588 35 c CA -2.773 53.244 56.329 -0.520 0.000 1.861 35 c CB 2.334 44.809 42.510 -0.059 0.000 1.983 35 c HN 0.097 8.264 8.230 -0.106 0.000 0.497 36 Y N -4.239 116.087 120.300 0.044 0.000 2.610 36 Y HA 0.084 4.648 4.550 0.023 0.000 0.254 36 Y C -0.197 175.695 175.900 -0.013 0.000 1.110 36 Y CA -1.249 56.859 58.100 0.014 0.000 1.238 36 Y CB 0.641 39.099 38.460 -0.005 0.000 1.322 36 Y HN -0.038 8.348 8.280 0.176 0.000 0.547 37 N N -2.422 116.363 118.700 0.141 0.000 2.721 37 N HA -0.378 4.352 4.740 -0.017 0.000 0.249 37 N C -1.018 174.485 175.510 -0.011 0.000 1.072 37 N CA 1.277 54.344 53.050 0.029 0.000 0.710 37 N CB -1.296 37.194 38.487 0.005 0.000 0.993 37 N HN 0.390 8.863 8.380 0.155 0.000 0.547 38 N N -3.963 114.742 118.700 0.009 0.000 2.422 38 N HA 0.029 4.764 4.740 -0.009 0.000 0.181 38 N C 0.161 175.608 175.510 -0.105 0.000 1.080 38 N CA 0.641 53.673 53.050 -0.030 0.000 0.893 38 N CB 0.560 39.028 38.487 -0.031 0.000 0.973 38 N HN 0.079 8.493 8.380 0.084 0.017 0.456 39 c N 1.946 120.374 118.600 -0.287 0.000 2.663 39 c HA 0.237 4.672 4.570 -0.226 0.000 0.398 39 c C -0.866 173.085 174.090 -0.233 0.000 1.356 39 c CA -3.549 52.440 56.329 -0.567 0.000 1.629 39 c CB -2.101 39.362 42.510 -1.744 0.000 2.402 39 c HN -0.508 7.501 8.230 -0.299 0.042 0.598 40 P HA -0.260 4.264 4.420 0.174 0.000 0.211 40 P C -0.428 177.186 177.300 0.524 0.000 1.181 40 P CA 0.750 64.044 63.100 0.324 0.000 0.929 40 P CB 0.274 32.160 31.700 0.309 0.000 0.789 41 W N 0.000 121.321 121.300 0.036 0.000 0.000 41 W HA 0.000 4.679 4.660 0.031 0.000 0.000 41 W CA 0.000 57.366 57.345 0.034 0.000 0.000 41 W CB 0.000 29.486 29.460 0.044 0.000 0.000 41 W HN 0.000 8.855 8.180 1.126 0.000 0.000