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 1wmv_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSAKRKRVAG DLPYGWEQET DENGQVFFVD HINKRTTYLD PRLAFTVDDN DATA SEQUENCE PTKP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 1 G C 0.000 174.905 174.900 0.008 0.000 0.946 1 G CA 0.000 45.104 45.100 0.007 0.000 0.502 2 S N 0.579 116.284 115.700 0.008 0.000 2.461 2 S HA -0.114 4.363 4.470 0.011 0.000 0.228 2 S C 0.647 175.253 174.600 0.009 0.000 1.005 2 S CA 0.299 58.504 58.200 0.009 0.000 0.942 2 S CB 0.517 63.721 63.200 0.008 0.000 0.776 2 S HN 0.052 8.366 8.310 0.007 0.000 0.514 3 A N 1.056 123.881 122.820 0.007 0.000 2.832 3 A HA -0.247 4.077 4.320 0.006 0.000 0.280 3 A C -0.158 177.429 177.584 0.006 0.000 1.464 3 A CA 0.522 52.563 52.037 0.007 0.000 0.804 3 A CB -1.551 17.453 19.000 0.008 0.000 1.020 3 A HN -0.045 8.070 8.150 0.006 0.039 0.563 4 K N -1.674 118.728 120.400 0.005 0.000 2.737 4 K HA -0.114 4.207 4.320 0.002 0.000 0.251 4 K C -0.355 176.247 176.600 0.002 0.000 1.280 4 K CA -0.036 56.253 56.287 0.003 0.000 1.219 4 K CB -1.589 30.913 32.500 0.002 0.000 1.587 4 K HN 0.097 8.335 8.250 0.005 0.014 0.279 5 R N -0.532 119.970 120.500 0.003 0.000 2.769 5 R HA 0.169 4.510 4.340 0.002 0.000 0.191 5 R C -0.309 175.993 176.300 0.002 0.000 0.881 5 R CA 0.092 56.193 56.100 0.002 0.000 1.133 5 R CB 2.172 32.473 30.300 0.002 0.000 1.607 5 R HN 0.010 8.200 8.270 0.004 0.082 0.613 6 K N 0.725 121.127 120.400 0.003 0.000 2.535 6 K HA 0.210 4.532 4.320 0.003 0.000 0.250 6 K C -0.460 176.144 176.600 0.006 0.000 0.948 6 K CA -0.220 56.069 56.287 0.004 0.000 0.796 6 K CB 1.674 34.177 32.500 0.004 0.000 1.216 6 K HN -0.508 7.744 8.250 0.004 0.000 0.432 7 R N 5.368 125.872 120.500 0.007 0.000 4.394 7 R HA 0.035 4.382 4.340 0.012 0.000 0.257 7 R C -1.375 174.933 176.300 0.014 0.000 1.727 7 R CA -0.151 55.956 56.100 0.011 0.000 1.497 7 R CB -0.720 29.586 30.300 0.009 0.000 1.406 7 R HN 0.335 8.608 8.270 0.005 0.000 0.745 8 V N -0.619 119.302 119.914 0.013 0.000 2.623 8 V HA 0.197 4.327 4.120 0.018 0.000 0.304 8 V C -1.343 174.758 176.094 0.011 0.000 1.054 8 V CA -0.417 61.891 62.300 0.014 0.000 0.882 8 V CB 1.609 33.438 31.823 0.011 0.000 1.002 8 V HN -0.545 7.568 8.190 0.010 0.084 0.424 9 A N 8.421 131.249 122.820 0.012 0.000 1.781 9 A HA 0.110 4.434 4.320 0.007 0.000 0.180 9 A C -0.122 177.466 177.584 0.007 0.000 1.996 9 A CA 0.337 52.378 52.037 0.008 0.000 1.576 9 A CB 0.300 19.303 19.000 0.005 0.000 1.609 9 A HN 0.240 8.400 8.150 0.016 0.000 0.304 10 G N -0.215 108.591 108.800 0.011 0.000 2.392 10 G HA2 -0.184 3.791 3.960 0.024 0.000 0.215 10 G HA3 -0.184 3.783 3.960 0.011 0.000 0.215 10 G C -0.738 174.159 174.900 -0.005 0.000 1.097 10 G CA -0.396 44.711 45.100 0.012 0.000 0.840 10 G HN -0.237 8.062 8.290 0.015 0.000 0.492 11 D N -0.426 119.964 120.400 -0.016 0.000 2.165 11 D HA 0.012 4.618 4.640 -0.056 0.000 0.213 11 D C 0.453 176.691 176.300 -0.103 0.000 0.983 11 D CA 0.509 54.475 54.000 -0.057 0.000 0.881 11 D CB 0.520 41.286 40.800 -0.056 0.000 1.028 11 D HN -0.046 8.323 8.370 -0.002 0.000 0.457 12 L N -1.060 120.102 121.223 -0.102 0.000 2.456 12 L HA 0.188 4.353 4.340 -0.291 0.000 0.257 12 L C -1.750 175.121 176.870 0.001 0.000 1.162 12 L CA -1.487 53.265 54.840 -0.147 0.000 0.808 12 L CB -0.130 41.867 42.059 -0.104 0.000 1.136 12 L HN -0.215 7.982 8.230 -0.054 0.000 0.466 13 P HA 0.014 4.529 4.420 0.158 0.000 0.272 13 P C -1.445 176.037 177.300 0.303 0.000 1.230 13 P CA -0.708 62.514 63.100 0.203 0.000 0.788 13 P CB 0.613 32.475 31.700 0.270 0.000 0.949 14 Y N 2.316 122.712 120.300 0.161 0.000 2.811 14 Y HA -0.290 4.320 4.550 0.100 0.000 0.334 14 Y C 0.075 176.040 175.900 0.109 0.000 1.247 14 Y CA 1.945 60.114 58.100 0.115 0.000 1.526 14 Y CB 0.390 38.890 38.460 0.066 0.000 1.284 14 Y HN -0.004 8.501 8.280 0.375 0.000 0.586 15 G N 4.007 112.570 108.800 -0.395 0.000 2.399 15 G HA2 -0.345 3.335 3.960 -0.466 0.000 0.216 15 G HA3 -0.345 3.108 3.960 -0.846 0.000 0.216 15 G C -0.688 174.053 174.900 -0.266 0.000 1.096 15 G CA -0.626 44.145 45.100 -0.548 0.000 0.650 15 G HN -0.064 8.208 8.290 -0.031 0.000 0.512 16 W N 1.577 122.823 121.300 -0.090 0.000 2.266 16 W HA -0.137 4.663 4.660 0.001 -0.140 0.317 16 W C -0.159 176.402 176.519 0.070 0.000 1.310 16 W CA 0.789 58.129 57.345 -0.008 0.000 1.207 16 W CB 0.294 29.721 29.460 -0.054 0.000 1.199 16 W HN -0.494 7.688 8.180 0.150 0.088 0.544 17 E N 2.886 123.308 120.200 0.371 0.000 2.195 17 E HA 0.323 4.799 4.350 0.210 0.000 0.271 17 E C -1.580 175.174 176.600 0.257 0.000 0.923 17 E CA -1.663 54.903 56.400 0.276 0.000 0.790 17 E CB 4.019 33.901 29.700 0.304 0.000 1.155 17 E HN 0.543 8.988 8.360 0.357 0.129 0.402 18 Q N 5.558 125.457 119.800 0.166 0.000 2.331 18 Q HA 0.255 4.730 4.340 0.224 0.000 0.257 18 Q C -0.745 175.154 176.000 -0.168 0.000 0.957 18 Q CA -0.096 55.771 55.803 0.106 0.000 0.923 18 Q CB 1.198 30.044 28.738 0.179 0.000 1.212 18 Q HN 0.559 8.907 8.270 0.129 0.000 0.443 19 E N 6.631 126.501 120.200 -0.550 0.000 2.393 19 E HA 0.452 4.576 4.350 -0.377 0.000 0.265 19 E C -1.662 174.378 176.600 -0.934 0.000 0.941 19 E CA -1.587 54.375 56.400 -0.730 0.000 0.801 19 E CB 4.902 34.068 29.700 -0.890 0.000 1.313 19 E HN 0.907 8.820 8.360 -0.746 0.000 0.435 20 T N 0.688 114.929 114.554 -0.523 0.000 2.893 20 T HA 0.331 4.661 4.350 -0.253 -0.131 0.293 20 T C -1.046 173.777 174.700 0.206 0.000 1.027 20 T CA -1.079 60.909 62.100 -0.187 0.000 0.988 20 T CB 2.131 70.948 68.868 -0.085 0.000 1.043 20 T HN 0.218 8.259 8.240 -0.331 0.000 0.461 21 D N 4.475 125.108 120.400 0.389 0.000 2.478 21 D HA 0.021 4.893 4.640 0.386 0.000 0.274 21 D C 1.020 177.425 176.300 0.175 0.000 1.234 21 D CA -1.444 52.759 54.000 0.339 0.000 1.069 21 D CB 1.664 42.643 40.800 0.298 0.000 1.113 21 D HN 0.325 8.893 8.370 0.330 0.000 0.571 22 E N -1.513 118.764 120.200 0.129 0.000 2.274 22 E HA -0.139 4.255 4.350 0.073 0.000 0.194 22 E C 0.410 177.052 176.600 0.070 0.000 0.996 22 E CA 2.009 58.457 56.400 0.081 0.000 0.840 22 E CB -0.478 29.256 29.700 0.057 0.000 0.772 22 E HN 0.355 8.793 8.360 0.129 0.000 0.491 23 N N -2.017 116.736 118.700 0.087 0.000 2.412 23 N HA -0.059 4.710 4.740 0.048 0.000 0.184 23 N C 0.212 175.764 175.510 0.071 0.000 1.101 23 N CA 0.298 53.389 53.050 0.069 0.000 0.881 23 N CB 0.204 38.732 38.487 0.068 0.000 0.969 23 N HN -0.702 8.185 8.380 0.119 -0.436 0.459 24 G N -0.799 108.051 108.800 0.084 0.000 2.143 24 G HA2 -0.482 3.511 3.960 0.054 0.000 0.249 24 G HA3 -0.482 3.506 3.960 0.047 0.000 0.249 24 G C -0.831 174.111 174.900 0.069 0.000 0.981 24 G CA 0.027 45.165 45.100 0.063 0.000 0.665 24 G HN -0.494 7.719 8.290 0.101 0.137 0.528 25 Q N 0.531 120.404 119.800 0.121 0.000 2.294 25 Q HA 0.197 4.589 4.340 0.086 0.000 0.257 25 Q C -0.754 175.303 176.000 0.095 0.000 0.955 25 Q CA -0.648 55.237 55.803 0.137 0.000 0.936 25 Q CB 1.543 30.429 28.738 0.246 0.000 1.188 25 Q HN 0.166 8.827 8.270 0.154 -0.298 0.420 26 V N 6.549 126.439 119.914 -0.041 0.000 2.811 26 V HA 0.117 4.200 4.120 -0.286 -0.135 0.302 26 V C -0.907 174.925 176.094 -0.437 0.000 1.063 26 V CA -0.207 61.937 62.300 -0.261 0.000 1.088 26 V CB 0.915 32.574 31.823 -0.274 0.000 0.982 26 V HN 0.436 8.614 8.190 -0.020 0.000 0.485 27 F N 3.109 122.575 119.950 -0.806 0.000 2.645 27 F HA 0.401 4.259 4.527 -1.115 0.000 0.310 27 F C -2.995 172.256 175.800 -0.915 0.000 1.102 27 F CA -2.223 55.176 58.000 -1.001 0.000 0.952 27 F CB 2.410 40.744 39.000 -1.111 0.000 1.326 27 F HN 0.504 8.182 8.300 -1.037 0.000 0.456 28 F N -2.444 117.569 119.950 0.105 0.000 2.520 28 F HA 0.986 5.710 4.527 0.019 -0.186 0.322 28 F C -1.542 174.535 175.800 0.462 0.000 1.103 28 F CA -2.377 55.729 58.000 0.177 0.000 0.926 28 F CB 2.845 41.895 39.000 0.084 0.000 1.154 28 F HN 0.864 9.121 8.300 -0.073 0.000 0.453 29 V N 2.670 122.890 119.914 0.510 0.000 2.482 29 V HA 0.760 5.219 4.120 0.190 -0.225 0.295 29 V C -1.699 174.246 176.094 -0.248 0.000 1.026 29 V CA -3.272 59.114 62.300 0.144 0.000 0.856 29 V CB 3.641 35.477 31.823 0.023 0.000 1.001 29 V HN 0.781 9.236 8.190 0.441 0.000 0.424 30 D N 8.474 128.357 120.400 -0.863 0.000 2.350 30 D HA 0.127 4.274 4.640 -0.955 -0.080 0.249 30 D C -0.409 175.456 176.300 -0.724 0.000 1.119 30 D CA -0.424 52.889 54.000 -1.146 0.000 0.886 30 D CB 1.432 41.133 40.800 -1.831 0.000 1.195 30 D HN 0.059 7.868 8.370 -0.935 0.000 0.437 31 H N 4.466 123.294 119.070 -0.402 0.000 2.487 31 H HA 0.222 4.658 4.556 -0.201 0.000 0.290 31 H C -0.443 174.745 175.328 -0.233 0.000 1.081 31 H CA 0.177 56.081 56.048 -0.240 0.000 1.116 31 H CB 0.146 29.819 29.762 -0.148 0.000 1.560 31 H HN 0.458 8.443 8.280 -0.298 0.116 0.548 32 I N -0.494 119.922 120.570 -0.256 0.000 2.899 32 I HA -0.011 4.087 4.170 -0.121 0.000 0.257 32 I C 1.084 177.096 176.117 -0.174 0.000 1.115 32 I CA 0.289 61.466 61.300 -0.205 0.000 1.451 32 I CB 0.210 38.038 38.000 -0.286 0.000 1.251 32 I HN 0.454 8.720 8.210 -0.408 -0.301 0.456 33 N N -0.945 117.612 118.700 -0.238 0.000 2.388 33 N HA -0.038 4.626 4.740 -0.126 0.000 0.176 33 N C -0.897 174.501 175.510 -0.186 0.000 1.062 33 N CA 0.148 53.090 53.050 -0.180 0.000 0.895 33 N CB 1.020 39.402 38.487 -0.175 0.000 1.018 33 N HN -0.004 8.742 8.380 -0.341 -0.570 0.456 34 K N -5.967 114.271 120.400 -0.270 0.000 3.466 34 K HA -0.398 3.990 4.320 -0.372 -0.291 0.276 34 K C -1.457 175.010 176.600 -0.223 0.000 1.128 34 K CA 0.625 56.754 56.287 -0.264 0.000 0.829 34 K CB -2.372 30.033 32.500 -0.159 0.000 1.334 34 K HN -0.619 7.798 8.250 -0.358 -0.382 0.461 35 R N -0.701 119.635 120.500 -0.273 0.000 2.439 35 R HA 0.379 4.662 4.340 -0.095 0.000 0.310 35 R C -1.083 175.178 176.300 -0.064 0.000 0.955 35 R CA -1.851 54.165 56.100 -0.139 0.000 0.853 35 R CB 1.405 31.655 30.300 -0.084 0.000 1.171 35 R HN -0.143 8.156 8.270 -0.417 -0.278 0.449 36 T N 4.878 119.437 114.554 0.009 0.000 2.729 36 T HA 0.326 4.927 4.350 0.193 -0.135 0.296 36 T C -0.109 174.695 174.700 0.173 0.000 0.928 36 T CA -0.100 62.063 62.100 0.104 0.000 1.045 36 T CB 0.456 69.316 68.868 -0.012 0.000 0.902 36 T HN 0.378 8.607 8.240 -0.019 0.000 0.500 37 T N 5.562 120.297 114.554 0.300 0.000 2.841 37 T HA 0.321 4.836 4.350 0.273 0.000 0.283 37 T C -0.982 173.862 174.700 0.240 0.000 1.000 37 T CA -2.256 60.021 62.100 0.295 0.000 0.977 37 T CB 2.425 71.485 68.868 0.320 0.000 0.979 37 T HN 0.898 9.284 8.240 0.425 0.109 0.446 38 Y N 6.635 126.998 120.300 0.106 0.000 2.462 38 Y HA 0.063 4.670 4.550 0.095 0.000 0.293 38 Y C -0.718 175.229 175.900 0.078 0.000 1.195 38 Y CA 0.281 58.423 58.100 0.068 0.000 1.276 38 Y CB 0.026 38.492 38.460 0.010 0.000 1.082 38 Y HN 0.483 9.033 8.280 0.451 0.000 0.514 39 L N -0.514 120.865 121.223 0.260 0.000 2.323 39 L HA 0.321 4.796 4.340 0.225 0.000 0.265 39 L C -1.547 175.524 176.870 0.335 0.000 1.012 39 L CA -1.481 53.506 54.840 0.246 0.000 0.820 39 L CB 3.472 45.645 42.059 0.189 0.000 1.334 39 L HN -0.714 7.579 8.230 0.272 0.099 0.427 40 D N 1.139 121.709 120.400 0.285 0.000 2.358 40 D HA 0.131 4.850 4.640 0.132 0.000 0.258 40 D C -1.099 175.181 176.300 -0.032 0.000 1.223 40 D CA -1.597 52.478 54.000 0.125 0.000 0.886 40 D CB 1.354 42.190 40.800 0.059 0.000 1.120 40 D HN 0.079 8.583 8.370 0.224 0.000 0.482 41 P HA 0.206 4.762 4.420 0.226 0.000 0.227 41 P C -1.597 175.668 177.300 -0.058 0.000 1.801 41 P CA -0.633 62.334 63.100 -0.222 0.000 0.971 41 P CB -0.790 30.292 31.700 -1.029 0.000 1.653 42 R N -3.032 117.437 120.500 -0.053 0.000 2.476 42 R HA 0.218 4.547 4.340 -0.018 0.000 0.276 42 R C 0.733 176.991 176.300 -0.071 0.000 0.941 42 R CA -0.695 55.366 56.100 -0.065 0.000 1.088 42 R CB 0.620 30.824 30.300 -0.160 0.000 1.216 42 R HN -0.629 7.624 8.270 -0.081 -0.032 0.533 43 L N -0.474 120.682 121.223 -0.110 0.000 1.924 43 L HA -0.301 3.956 4.340 -0.139 0.000 0.222 43 L C 0.827 177.506 176.870 -0.319 0.000 1.081 43 L CA 2.994 57.706 54.840 -0.212 0.000 0.780 43 L CB -0.301 41.620 42.059 -0.229 0.000 0.891 43 L HN -0.783 7.434 8.230 -0.022 0.000 0.434 44 A N -4.294 118.134 122.820 -0.653 0.000 2.387 44 A HA 0.107 4.244 4.320 -0.305 0.000 0.234 44 A C 0.051 177.339 177.584 -0.495 0.000 1.253 44 A CA -0.231 51.478 52.037 -0.547 0.000 0.894 44 A CB 0.126 18.803 19.000 -0.539 0.000 0.963 44 A HN 0.054 7.573 8.150 -1.052 0.000 0.508 45 F N -0.325 119.604 119.950 -0.035 0.000 2.611 45 F HA 0.221 4.752 4.527 0.006 0.000 0.321 45 F C -0.910 174.876 175.800 -0.024 0.000 1.208 45 F CA -3.036 54.952 58.000 -0.021 0.000 1.249 45 F CB -1.789 37.189 39.000 -0.036 0.000 1.514 45 F HN -0.346 7.601 8.300 -0.451 0.082 0.561 46 T N 4.381 118.986 114.554 0.085 0.000 2.832 46 T HA 0.092 4.470 4.350 0.046 0.000 0.296 46 T C -0.000 174.752 174.700 0.086 0.000 0.968 46 T CA -0.097 62.037 62.100 0.057 0.000 1.107 46 T CB 0.559 69.437 68.868 0.016 0.000 0.916 46 T HN -0.464 7.740 8.240 0.037 0.058 0.517 47 V N 6.390 126.354 119.914 0.083 0.000 2.439 47 V HA -0.078 4.114 4.120 0.120 0.000 0.271 47 V C -0.386 175.749 176.094 0.070 0.000 1.040 47 V CA 0.210 62.568 62.300 0.097 0.000 1.002 47 V CB 0.171 32.059 31.823 0.110 0.000 1.000 47 V HN 0.204 8.434 8.190 0.067 0.000 0.477 48 D N 7.790 128.232 120.400 0.070 0.000 2.456 48 D HA -0.010 4.654 4.640 0.039 0.000 0.219 48 D C -0.415 175.912 176.300 0.044 0.000 1.126 48 D CA -0.541 53.489 54.000 0.049 0.000 0.890 48 D CB 0.308 41.136 40.800 0.046 0.000 1.025 48 D HN 0.172 8.593 8.370 0.085 0.000 0.511 49 D N 3.060 123.480 120.400 0.034 0.000 3.831 49 D HA -0.340 4.309 4.640 0.015 0.000 0.276 49 D C -1.709 174.605 176.300 0.024 0.000 2.100 49 D CA 1.079 55.091 54.000 0.021 0.000 1.140 49 D CB 0.411 41.219 40.800 0.013 0.000 0.949 49 D HN -0.047 8.341 8.370 0.031 0.000 1.144 50 N N -2.050 116.648 118.700 -0.003 0.000 2.651 50 N HA 0.261 5.004 4.740 0.005 0.000 0.277 50 N C -2.495 172.984 175.510 -0.052 0.000 1.787 50 N CA -0.758 52.272 53.050 -0.034 0.000 0.818 50 N CB 0.194 38.623 38.487 -0.096 0.000 1.316 50 N HN -0.135 8.239 8.380 -0.010 0.000 0.503 51 P HA 0.390 4.792 4.420 -0.031 0.000 0.304 51 P C -0.866 176.432 177.300 -0.005 0.000 1.310 51 P CA -0.907 62.183 63.100 -0.016 0.000 0.796 51 P CB 1.432 33.131 31.700 -0.002 0.000 1.297 52 T N 1.636 116.189 114.554 -0.003 0.000 4.309 52 T HA 0.018 4.377 4.350 0.015 0.000 0.242 52 T C -0.959 173.752 174.700 0.018 0.000 1.142 52 T CA 0.467 62.572 62.100 0.009 0.000 1.042 52 T CB -1.212 67.659 68.868 0.004 0.000 1.366 52 T HN 0.019 8.254 8.240 -0.008 0.000 0.942 53 K N 4.788 125.205 120.400 0.027 0.000 2.248 53 K HA 0.242 4.576 4.320 0.023 0.000 0.281 53 K C -2.302 174.319 176.600 0.036 0.000 1.054 53 K CA -1.622 54.683 56.287 0.030 0.000 0.903 53 K CB 0.916 33.437 32.500 0.034 0.000 1.077 53 K HN -0.478 7.725 8.250 0.032 0.066 0.474 54 P HA 0.000 4.438 4.420 0.031 0.000 0.216 54 P CA 0.000 63.117 63.100 0.028 0.000 0.800 54 P CB 0.000 31.713 31.700 0.021 0.000 0.726