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 2wpv_1_B DATA FIRST_RESID 7 DATA SEQUENCE GPEHEFVSKF LTLATLTEPK LPKSYTKPLK DVTNLGVPLP TLKYKYKQ 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 7 G C 0.000 174.955 174.900 0.092 0.000 0.946 7 G CA 0.000 45.135 45.100 0.057 0.000 0.502 8 P HA 0.089 nan 4.420 nan 0.000 0.218 8 P C 1.374 178.757 177.300 0.137 0.000 1.149 8 P CA 1.332 64.487 63.100 0.091 0.000 0.817 8 P CB 0.213 31.945 31.700 0.053 0.000 0.785 9 E N -1.194 119.076 120.200 0.117 0.000 2.072 9 E HA -0.252 4.098 4.350 -0.000 0.000 0.191 9 E C 2.046 178.769 176.600 0.204 0.000 0.985 9 E CA 0.736 57.215 56.400 0.131 0.000 0.801 9 E CB -0.319 29.421 29.700 0.067 0.000 0.750 9 E HN 0.304 nan 8.360 nan 0.000 0.452 10 H N 0.425 119.549 119.070 0.090 0.000 2.352 10 H HA -0.160 4.396 4.556 -0.000 0.000 0.299 10 H C 2.040 177.423 175.328 0.091 0.000 1.097 10 H CA 2.394 58.490 56.048 0.079 0.000 1.311 10 H CB 0.077 29.870 29.762 0.051 0.000 1.377 10 H HN 0.352 nan 8.280 nan 0.000 0.504 11 E N 0.865 121.254 120.200 0.314 0.000 2.077 11 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 11 E C 2.168 178.881 176.600 0.187 0.000 0.989 11 E CA 1.203 57.741 56.400 0.230 0.000 0.800 11 E CB -1.248 28.551 29.700 0.166 0.000 0.746 11 E HN 0.573 nan 8.360 nan 0.000 0.452 12 F N 0.808 120.806 119.950 0.079 0.000 2.102 12 F HA -0.117 4.410 4.527 -0.000 0.000 0.298 12 F C 2.436 178.285 175.800 0.081 0.000 1.105 12 F CA 1.816 59.859 58.000 0.072 0.000 1.239 12 F CB -0.237 38.786 39.000 0.037 0.000 0.991 12 F HN 0.089 nan 8.300 nan 0.000 0.474 13 V N -0.422 119.566 119.914 0.124 0.000 2.287 13 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 13 V C 2.670 178.727 176.094 -0.061 0.000 1.053 13 V CA 2.075 64.370 62.300 -0.008 0.000 1.027 13 V CB -1.138 30.684 31.823 -0.001 0.000 0.646 13 V HN 0.534 nan 8.190 nan 0.000 0.447 14 S N -0.055 115.613 115.700 -0.053 0.000 2.356 14 S HA -0.247 4.223 4.470 -0.000 0.000 0.223 14 S C 2.269 176.850 174.600 -0.032 0.000 1.032 14 S CA 2.345 60.527 58.200 -0.031 0.000 1.005 14 S CB -0.321 62.903 63.200 0.041 0.000 0.867 14 S HN 0.660 nan 8.310 nan 0.000 0.449 15 K N 0.497 120.867 120.400 -0.051 0.000 2.057 15 K HA 0.041 4.361 4.320 -0.000 0.000 0.206 15 K C 1.873 178.392 176.600 -0.136 0.000 1.050 15 K CA 1.544 57.784 56.287 -0.079 0.000 0.935 15 K CB -1.476 30.984 32.500 -0.066 0.000 0.715 15 K HN 0.586 nan 8.250 nan 0.000 0.439 16 F N 0.779 120.492 119.950 -0.395 0.000 2.095 16 F HA -0.130 4.397 4.527 -0.000 0.000 0.298 16 F C 2.078 177.747 175.800 -0.218 0.000 1.104 16 F CA 1.735 59.489 58.000 -0.411 0.000 1.232 16 F CB -0.166 38.423 39.000 -0.685 0.000 0.987 16 F HN 0.150 nan 8.300 nan 0.000 0.475 17 L N 0.064 121.317 121.223 0.049 0.000 2.083 17 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 17 L C 2.232 179.055 176.870 -0.079 0.000 1.083 17 L CA 2.400 57.249 54.840 0.015 0.000 0.752 17 L CB -1.274 40.807 42.059 0.037 0.000 0.899 17 L HN 0.166 nan 8.230 nan 0.000 0.433 18 T N -0.174 114.330 114.554 -0.083 0.000 2.746 18 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 18 T C 1.917 176.545 174.700 -0.120 0.000 1.039 18 T CA 1.942 63.994 62.100 -0.081 0.000 1.142 18 T CB -0.280 68.552 68.868 -0.061 0.000 0.866 18 T HN 0.308 nan 8.240 nan 0.000 0.444 19 L N 0.491 121.602 121.223 -0.186 0.000 2.131 19 L HA 0.135 4.475 4.340 -0.000 0.000 0.206 19 L C 2.987 179.701 176.870 -0.259 0.000 1.087 19 L CA 0.775 55.486 54.840 -0.215 0.000 0.767 19 L CB -0.560 41.348 42.059 -0.252 0.000 0.917 19 L HN 0.205 nan 8.230 nan 0.000 0.441 20 A N -0.127 122.472 122.820 -0.368 0.000 2.070 20 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 20 A C 2.051 179.535 177.584 -0.167 0.000 1.159 20 A CA 1.993 53.830 52.037 -0.334 0.000 0.656 20 A CB -0.677 18.083 19.000 -0.400 0.000 0.800 20 A HN 0.490 nan 8.150 nan 0.000 0.453 21 T N -3.605 110.873 114.554 -0.128 0.000 3.174 21 T HA 0.339 4.689 4.350 -0.000 0.000 0.269 21 T C 1.373 176.032 174.700 -0.069 0.000 1.017 21 T CA 0.081 62.135 62.100 -0.077 0.000 0.899 21 T CB -0.116 68.722 68.868 -0.049 0.000 1.077 21 T HN 0.227 nan 8.240 nan 0.000 0.552 22 L N 1.205 122.377 121.223 -0.085 0.000 2.013 22 L HA 0.017 4.357 4.340 -0.000 0.000 0.212 22 L C 1.220 178.058 176.870 -0.053 0.000 1.073 22 L CA 1.407 56.207 54.840 -0.068 0.000 0.753 22 L CB -0.268 41.745 42.059 -0.077 0.000 0.890 22 L HN 0.431 nan 8.230 nan 0.000 0.432 23 T N -0.610 113.910 114.554 -0.056 0.000 2.918 23 T HA 0.200 4.550 4.350 -0.000 0.000 0.286 23 T C -0.606 174.069 174.700 -0.043 0.000 1.026 23 T CA -0.858 61.216 62.100 -0.044 0.000 1.031 23 T CB 1.306 70.147 68.868 -0.044 0.000 1.046 23 T HN 0.366 nan 8.240 nan 0.000 0.479 24 E N 4.070 124.250 120.200 -0.032 0.000 2.415 24 E HA 0.266 4.616 4.350 -0.000 0.000 0.260 24 E C -2.235 174.345 176.600 -0.034 0.000 1.016 24 E CA -1.300 55.083 56.400 -0.028 0.000 0.924 24 E CB -0.262 29.427 29.700 -0.019 0.000 0.961 24 E HN 0.318 nan 8.360 nan 0.000 0.459 25 P HA -0.051 nan 4.420 nan 0.000 0.266 25 P C 0.780 178.049 177.300 -0.051 0.000 1.193 25 P CA 0.508 63.582 63.100 -0.044 0.000 0.770 25 P CB 0.634 32.312 31.700 -0.036 0.000 0.836 26 K N 2.673 123.033 120.400 -0.066 0.000 2.113 26 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 26 K C 0.929 177.457 176.600 -0.121 0.000 1.047 26 K CA 1.509 57.745 56.287 -0.084 0.000 0.928 26 K CB -1.164 31.280 32.500 -0.093 0.000 0.716 26 K HN 0.485 nan 8.250 nan 0.000 0.446 27 L N 1.881 123.017 121.223 -0.145 0.000 2.280 27 L HA 0.327 4.667 4.340 -0.000 0.000 0.287 27 L C -2.237 174.602 176.870 -0.053 0.000 1.023 27 L CA -2.404 52.313 54.840 -0.204 0.000 0.819 27 L CB 1.743 43.602 42.059 -0.334 0.000 1.212 27 L HN 0.212 nan 8.230 nan 0.000 0.420 28 P HA 0.125 nan 4.420 nan 0.000 0.274 28 P C 0.010 177.363 177.300 0.089 0.000 1.256 28 P CA -0.515 62.618 63.100 0.055 0.000 0.795 28 P CB 1.309 33.051 31.700 0.070 0.000 1.038 29 K N 0.123 120.561 120.400 0.062 0.000 2.209 29 K HA -0.067 4.253 4.320 -0.000 0.000 0.204 29 K C 1.764 178.408 176.600 0.074 0.000 1.048 29 K CA 1.814 58.138 56.287 0.062 0.000 0.940 29 K CB -0.262 32.262 32.500 0.039 0.000 0.729 29 K HN 0.531 nan 8.250 nan 0.000 0.451 30 S N -0.415 115.330 115.700 0.075 0.000 2.593 30 S HA -0.035 4.435 4.470 -0.000 0.000 0.217 30 S C 0.371 175.009 174.600 0.065 0.000 0.966 30 S CA -0.519 57.714 58.200 0.055 0.000 0.914 30 S CB -0.429 62.792 63.200 0.036 0.000 0.776 30 S HN 0.221 nan 8.310 nan 0.000 0.523 31 Y N 3.180 123.482 120.300 0.003 0.000 2.620 31 Y HA 0.309 4.858 4.550 -0.000 0.000 0.330 31 Y C -0.238 175.664 175.900 0.003 0.000 1.186 31 Y CA 0.674 58.775 58.100 0.003 0.000 1.467 31 Y CB 0.277 38.739 38.460 0.003 0.000 1.262 31 Y HN 0.096 nan 8.280 nan 0.000 0.550 32 T N 7.691 121.764 114.554 -0.801 0.000 3.031 32 T HA 0.171 4.521 4.350 -0.000 0.000 0.305 32 T C -0.968 173.308 174.700 -0.706 0.000 0.985 32 T CA -0.998 60.772 62.100 -0.550 0.000 1.008 32 T CB 0.696 69.412 68.868 -0.253 0.000 1.005 32 T HN 0.558 nan 8.240 nan 0.000 0.444 33 K N 3.904 123.995 120.400 -0.515 0.000 2.379 33 K HA 0.286 4.606 4.320 -0.000 0.000 0.284 33 K C -2.364 174.145 176.600 -0.151 0.000 1.044 33 K CA -1.617 54.517 56.287 -0.256 0.000 0.974 33 K CB 0.286 32.782 32.500 -0.007 0.000 0.962 33 K HN 0.184 nan 8.250 nan 0.000 0.474 34 P HA -0.120 nan 4.420 nan 0.000 0.261 34 P C 0.384 177.657 177.300 -0.046 0.000 1.183 34 P CA -0.088 62.968 63.100 -0.073 0.000 0.761 34 P CB 0.458 32.128 31.700 -0.049 0.000 0.785 35 L N 5.395 126.593 121.223 -0.042 0.000 2.187 35 L HA -0.196 4.144 4.340 -0.000 0.000 0.213 35 L C 1.920 178.780 176.870 -0.017 0.000 1.100 35 L CA 1.864 56.688 54.840 -0.026 0.000 0.765 35 L CB -0.864 41.180 42.059 -0.025 0.000 0.904 35 L HN 0.356 nan 8.230 nan 0.000 0.437 36 K N -2.269 118.120 120.400 -0.017 0.000 2.439 36 K HA -0.072 4.248 4.320 -0.000 0.000 0.197 36 K C 0.745 177.341 176.600 -0.006 0.000 1.041 36 K CA 1.286 57.566 56.287 -0.011 0.000 0.970 36 K CB -0.214 32.279 32.500 -0.011 0.000 0.773 36 K HN 0.263 nan 8.250 nan 0.000 0.479 37 D N 1.166 121.562 120.400 -0.006 0.000 2.349 37 D HA 0.048 4.688 4.640 -0.000 0.000 0.214 37 D C -0.142 176.163 176.300 0.008 0.000 1.063 37 D CA 0.066 54.067 54.000 0.002 0.000 0.847 37 D CB 0.545 41.349 40.800 0.005 0.000 0.933 37 D HN -0.033 nan 8.370 nan 0.000 0.513 38 V N 1.897 121.814 119.914 0.004 0.000 2.508 38 V HA 0.091 4.211 4.120 -0.000 0.000 0.281 38 V C 1.612 177.711 176.094 0.008 0.000 1.041 38 V CA 0.649 62.954 62.300 0.009 0.000 1.016 38 V CB 1.308 33.134 31.823 0.006 0.000 0.984 38 V HN 0.217 nan 8.190 nan 0.000 0.478 39 T N 0.082 114.642 114.554 0.010 0.000 2.958 39 T HA 0.185 4.535 4.350 -0.000 0.000 0.256 39 T C 0.534 175.239 174.700 0.008 0.000 0.983 39 T CA -0.184 61.921 62.100 0.008 0.000 0.924 39 T CB 0.206 69.079 68.868 0.009 0.000 1.136 39 T HN 0.463 nan 8.240 nan 0.000 0.506 40 N N 0.945 119.652 118.700 0.011 0.000 2.346 40 N HA 0.408 5.148 4.740 -0.000 0.000 0.289 40 N C -0.042 175.474 175.510 0.011 0.000 1.027 40 N CA -0.526 52.530 53.050 0.010 0.000 0.864 40 N CB 2.031 40.525 38.487 0.011 0.000 1.370 40 N HN 0.173 nan 8.380 nan 0.000 0.481 41 L N 2.441 123.669 121.223 0.008 0.000 2.611 41 L HA 0.298 4.638 4.340 -0.000 0.000 0.229 41 L C 1.416 178.291 176.870 0.008 0.000 1.137 41 L CA 0.187 55.031 54.840 0.007 0.000 0.901 41 L CB -0.741 41.320 42.059 0.004 0.000 1.098 41 L HN 0.847 nan 8.230 nan 0.000 0.456 42 G N 0.578 109.384 108.800 0.009 0.000 2.481 42 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.230 42 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.230 42 G C -0.358 174.546 174.900 0.007 0.000 1.210 42 G CA -0.295 44.811 45.100 0.009 0.000 0.936 42 G HN 0.189 nan 8.290 nan 0.000 0.583 43 V N -1.659 118.259 119.914 0.006 0.000 2.769 43 V HA 0.826 4.946 4.120 -0.000 0.000 0.312 43 V C -2.129 173.967 176.094 0.003 0.000 1.058 43 V CA -1.734 60.568 62.300 0.004 0.000 0.952 43 V CB 1.232 33.057 31.823 0.004 0.000 1.019 43 V HN 0.796 nan 8.190 nan 0.000 0.445 44 P HA 0.375 nan 4.420 nan 0.000 0.267 44 P C -0.490 176.810 177.300 0.001 0.000 1.205 44 P CA -0.065 63.035 63.100 0.000 0.000 0.765 44 P CB 0.348 32.047 31.700 -0.001 0.000 0.828 45 L N 4.989 126.213 121.223 0.001 0.000 2.418 45 L HA 0.375 4.715 4.340 -0.000 0.000 0.265 45 L C -1.270 175.600 176.870 0.001 0.000 1.143 45 L CA -1.878 52.963 54.840 0.002 0.000 0.809 45 L CB -0.109 41.952 42.059 0.003 0.000 1.124 45 L HN 0.365 nan 8.230 nan 0.000 0.456 46 P HA 0.103 nan 4.420 nan 0.000 0.273 46 P C -0.522 176.779 177.300 0.002 0.000 1.250 46 P CA -0.430 62.669 63.100 -0.002 0.000 0.793 46 P CB 0.333 32.031 31.700 -0.005 0.000 1.011 47 T N -1.294 113.261 114.554 0.001 0.000 2.813 47 T HA 0.332 4.682 4.350 -0.000 0.000 0.297 47 T C 0.777 175.485 174.700 0.013 0.000 1.036 47 T CA -0.782 61.323 62.100 0.008 0.000 1.044 47 T CB 0.201 69.073 68.868 0.007 0.000 0.993 47 T HN 0.230 nan 8.240 nan 0.000 0.535 48 L N 1.714 122.958 121.223 0.035 0.000 2.452 48 L HA 0.261 4.601 4.340 -0.000 0.000 0.267 48 L C 1.811 178.693 176.870 0.020 0.000 1.188 48 L CA -0.596 54.278 54.840 0.056 0.000 0.821 48 L CB 0.705 42.834 42.059 0.117 0.000 1.102 48 L HN 0.904 nan 8.230 nan 0.000 0.470 49 K N 0.581 120.951 120.400 -0.051 0.000 2.569 49 K HA 0.037 4.357 4.320 -0.000 0.000 0.193 49 K C -0.804 175.596 176.600 -0.334 0.000 1.026 49 K CA 0.453 56.613 56.287 -0.212 0.000 1.093 49 K CB 0.033 32.338 32.500 -0.324 0.000 0.849 49 K HN 0.297 nan 8.250 nan 0.000 0.509 50 Y N 1.448 121.764 120.300 0.027 0.000 2.576 50 Y HA 0.244 4.793 4.550 -0.000 0.000 0.346 50 Y C -0.264 175.664 175.900 0.047 0.000 1.018 50 Y CA -1.504 56.614 58.100 0.030 0.000 1.050 50 Y CB 1.689 40.166 38.460 0.029 0.000 1.280 50 Y HN -0.065 nan 8.280 nan 0.000 0.474 51 K N 0.316 120.854 120.400 0.231 0.000 2.098 51 K HA 0.394 4.714 4.320 -0.000 0.000 0.244 51 K C -1.451 175.262 176.600 0.188 0.000 1.014 51 K CA -0.666 55.722 56.287 0.168 0.000 0.917 51 K CB 0.959 33.528 32.500 0.115 0.000 1.072 51 K HN 0.663 nan 8.250 nan 0.000 0.477 52 Y N 0.751 121.079 120.300 0.047 0.000 2.320 52 Y HA 0.270 4.820 4.550 -0.000 0.000 0.334 52 Y C -0.676 175.234 175.900 0.015 0.000 1.055 52 Y CA -0.703 57.413 58.100 0.027 0.000 1.143 52 Y CB 1.351 39.825 38.460 0.022 0.000 1.193 52 Y HN 0.440 nan 8.280 nan 0.000 0.477 53 K N 7.132 127.182 120.400 -0.583 0.000 2.316 53 K HA 0.159 4.479 4.320 -0.000 0.000 0.267 53 K C -0.636 175.572 176.600 -0.653 0.000 1.025 53 K CA -0.445 55.582 56.287 -0.434 0.000 0.896 53 K CB 1.027 33.361 32.500 -0.277 0.000 1.124 53 K HN 0.966 nan 8.250 nan 0.000 0.451 54 Q N 0.000 119.596 119.800 -0.341 0.000 2.315 54 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 54 Q CA 0.000 55.700 55.803 -0.172 0.000 1.022 54 Q CB 0.000 28.779 28.738 0.069 0.000 1.108 54 Q HN 0.000 nan 8.270 nan 0.000 0.481