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 2kpi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPLEAGLLEI LACPACHAPL EERDAELICT GQDCGLAYPV RDGIPVLLVD DATA SEQUENCE EARRPE 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 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 P HA 0.176 4.596 4.420 -0.001 0.000 0.269 2 P C -1.085 176.214 177.300 -0.001 0.000 1.209 2 P CA -0.278 62.821 63.100 -0.001 0.000 0.776 2 P CB 0.368 32.067 31.700 -0.001 0.000 0.876 3 L N 2.040 123.262 121.223 -0.001 0.000 2.439 3 L HA 0.134 4.473 4.340 -0.001 0.000 0.269 3 L C 0.449 177.318 176.870 -0.001 0.000 1.179 3 L CA -0.300 54.540 54.840 -0.001 0.000 0.828 3 L CB 0.308 42.367 42.059 0.000 0.000 1.106 3 L HN -0.100 8.130 8.230 -0.000 0.000 0.467 4 E N 2.461 122.661 120.200 -0.001 0.000 2.384 4 E HA -0.114 4.234 4.350 -0.002 0.000 0.266 4 E C -0.999 175.602 176.600 0.002 0.000 1.012 4 E CA 0.262 56.661 56.400 -0.001 0.000 0.901 4 E CB 0.686 30.383 29.700 -0.005 0.000 0.967 4 E HN -0.054 8.304 8.360 -0.002 0.000 0.435 5 A N 5.711 128.533 122.820 0.003 0.000 2.018 5 A HA 0.104 4.428 4.320 0.007 0.000 0.201 5 A C -0.325 177.264 177.584 0.009 0.000 1.892 5 A CA 0.311 52.351 52.037 0.006 0.000 0.962 5 A CB 0.376 19.378 19.000 0.003 0.000 1.195 5 A HN 0.241 8.391 8.150 0.001 0.000 0.615 6 G N -0.329 108.475 108.800 0.007 0.000 2.351 6 G HA2 -0.175 3.789 3.960 0.007 0.000 0.297 6 G HA3 -0.175 3.793 3.960 0.013 0.000 0.297 6 G C -0.808 174.099 174.900 0.013 0.000 1.054 6 G CA -0.186 44.920 45.100 0.010 0.000 1.123 6 G HN 0.216 8.508 8.290 0.004 0.000 0.512 7 L N -2.155 119.073 121.223 0.008 0.000 2.975 7 L HA -0.307 4.035 4.340 0.004 0.000 0.550 7 L C 0.820 177.694 176.870 0.006 0.000 1.001 7 L CA 0.073 54.917 54.840 0.006 0.000 1.291 7 L CB -0.257 41.805 42.059 0.007 0.000 1.434 7 L HN -0.437 7.796 8.230 0.006 0.000 0.696 8 L N -2.706 118.518 121.223 0.002 0.000 2.622 8 L HA -0.039 4.303 4.340 0.002 0.000 0.233 8 L C -0.119 176.747 176.870 -0.005 0.000 1.156 8 L CA 1.601 56.440 54.840 -0.001 0.000 0.866 8 L CB -0.201 41.856 42.059 -0.003 0.000 0.980 8 L HN 0.124 8.354 8.230 0.001 0.000 0.448 9 E N -2.534 117.663 120.200 -0.004 0.000 2.481 9 E HA -0.112 4.232 4.350 -0.011 0.000 0.195 9 E C -0.037 176.557 176.600 -0.010 0.000 1.047 9 E CA -0.183 56.212 56.400 -0.008 0.000 0.867 9 E CB -0.268 29.429 29.700 -0.006 0.000 0.858 9 E HN -0.304 7.967 8.360 -0.001 0.088 0.513 10 I N 0.673 121.241 120.570 -0.005 0.000 2.556 10 I HA -0.185 3.982 4.170 -0.006 0.000 0.284 10 I C -1.100 175.000 176.117 -0.028 0.000 1.114 10 I CA 0.033 61.330 61.300 -0.005 0.000 1.418 10 I CB 0.815 38.827 38.000 0.021 0.000 1.394 10 I HN -0.819 7.220 8.210 0.001 0.172 0.552 11 L N 5.741 126.935 121.223 -0.048 0.000 2.290 11 L HA 0.319 4.611 4.340 -0.080 0.000 0.284 11 L C -1.360 175.417 176.870 -0.155 0.000 1.078 11 L CA -0.301 54.488 54.840 -0.085 0.000 0.815 11 L CB -0.556 41.458 42.059 -0.076 0.000 1.162 11 L HN -0.030 8.177 8.230 -0.038 0.000 0.435 12 A N 2.577 125.284 122.820 -0.189 0.000 2.517 12 A HA 0.387 4.602 4.320 -0.457 -0.169 0.297 12 A C -0.855 176.582 177.584 -0.245 0.000 1.050 12 A CA -1.109 50.721 52.037 -0.345 0.000 0.694 12 A CB 2.167 20.924 19.000 -0.405 0.000 1.277 12 A HN -0.143 7.921 8.150 -0.143 0.000 0.400 13 C N 1.915 121.063 119.300 -0.253 0.000 2.775 13 C HA 0.001 4.305 4.460 -0.259 0.000 0.391 13 C C 1.009 175.921 174.990 -0.130 0.000 1.295 13 C CA -0.993 57.906 59.018 -0.198 0.000 2.119 13 C CB -1.763 25.898 27.740 -0.131 0.000 2.705 13 C HN 0.065 8.191 8.230 -0.312 -0.083 0.710 14 P HA -0.200 4.185 4.420 -0.059 0.000 0.213 14 P C -0.032 177.268 177.300 -0.000 0.000 1.170 14 P CA 2.170 65.233 63.100 -0.061 0.000 0.902 14 P CB 0.277 31.945 31.700 -0.053 0.000 0.789 15 A N -3.962 118.872 122.820 0.022 0.000 1.993 15 A HA 0.042 4.390 4.320 0.047 0.000 0.202 15 A C 0.251 177.874 177.584 0.065 0.000 1.461 15 A CA 0.483 52.548 52.037 0.048 0.000 0.824 15 A CB 0.548 19.579 19.000 0.051 0.000 1.024 15 A HN 0.118 8.281 8.150 0.022 0.000 0.507 16 C N -0.751 118.585 119.300 0.061 0.000 3.585 16 C HA -0.068 4.437 4.460 0.075 0.000 0.575 16 C C -0.470 174.560 174.990 0.068 0.000 1.068 16 C CA -2.016 57.043 59.018 0.069 0.000 1.113 16 C CB -3.490 24.290 27.740 0.067 0.000 1.381 16 C HN -0.003 8.264 8.230 0.062 0.000 0.635 17 H N 5.500 124.569 119.070 -0.001 0.000 3.237 17 H HA -0.467 4.077 4.556 -0.019 0.000 0.263 17 H C -1.502 173.823 175.328 -0.005 0.000 0.854 17 H CA 1.609 57.652 56.048 -0.009 0.000 1.416 17 H CB -0.912 28.846 29.762 -0.007 0.000 1.432 17 H HN 0.277 8.599 8.280 0.178 0.065 0.529 18 A N 6.013 128.640 122.820 -0.322 0.000 2.544 18 A HA 0.272 4.543 4.320 -0.082 0.000 0.291 18 A C -3.286 174.184 177.584 -0.190 0.000 1.055 18 A CA -1.280 50.665 52.037 -0.153 0.000 0.651 18 A CB 1.171 20.159 19.000 -0.020 0.000 1.296 18 A HN -0.412 7.565 8.150 -0.445 -0.094 0.431 19 P HA -0.032 4.328 4.420 -0.100 0.000 0.267 19 P C -1.802 175.456 177.300 -0.069 0.000 1.200 19 P CA 0.329 63.381 63.100 -0.081 0.000 0.772 19 P CB 0.352 32.031 31.700 -0.036 0.000 0.855 20 L N -0.856 120.325 121.223 -0.069 0.000 2.354 20 L HA 0.399 4.826 4.340 -0.037 -0.109 0.269 20 L C -0.516 176.336 176.870 -0.028 0.000 1.005 20 L CA -1.206 53.602 54.840 -0.054 0.000 0.819 20 L CB 3.272 45.278 42.059 -0.089 0.000 1.311 20 L HN -0.243 7.944 8.230 -0.073 0.000 0.423 21 E N 2.172 122.368 120.200 -0.007 0.000 2.191 21 E HA 0.352 4.698 4.350 -0.006 0.000 0.263 21 E C -1.699 174.906 176.600 0.009 0.000 0.881 21 E CA -2.158 54.242 56.400 0.001 0.000 0.757 21 E CB 3.210 32.915 29.700 0.008 0.000 1.147 21 E HN 0.959 9.214 8.360 0.006 0.108 0.414 22 E N 6.794 126.996 120.200 0.002 0.000 2.313 22 E HA 0.059 4.417 4.350 0.013 0.000 0.276 22 E C -0.666 175.941 176.600 0.011 0.000 1.031 22 E CA -0.366 56.038 56.400 0.007 0.000 0.857 22 E CB 0.900 30.599 29.700 -0.001 0.000 1.040 22 E HN 0.513 8.871 8.360 -0.004 0.000 0.408 23 R N 5.876 126.386 120.500 0.017 0.000 2.502 23 R HA 0.305 4.651 4.340 0.010 0.000 0.298 23 R C -1.236 175.072 176.300 0.013 0.000 1.018 23 R CA -0.538 55.571 56.100 0.014 0.000 0.899 23 R CB 2.290 32.600 30.300 0.017 0.000 1.181 23 R HN 0.723 8.906 8.270 0.022 0.100 0.444 24 D N 6.691 127.096 120.400 0.009 0.000 4.072 24 D HA -0.412 4.232 4.640 0.006 0.000 0.146 24 D C -0.633 175.673 176.300 0.010 0.000 0.777 24 D CA 2.643 56.648 54.000 0.008 0.000 1.099 24 D CB -0.977 39.828 40.800 0.008 0.000 0.497 24 D HN 0.565 8.940 8.370 0.007 0.000 0.483 25 A N 1.699 124.526 122.820 0.012 0.000 2.630 25 A HA 0.188 4.516 4.320 0.013 0.000 0.290 25 A C -1.685 175.912 177.584 0.022 0.000 1.267 25 A CA 0.257 52.302 52.037 0.014 0.000 0.950 25 A CB 0.781 19.788 19.000 0.011 0.000 1.144 25 A HN 0.261 8.417 8.150 0.011 0.000 0.527 26 E N -2.195 118.021 120.200 0.027 0.000 2.383 26 E HA 0.574 5.040 4.350 0.053 -0.084 0.275 26 E C -2.027 174.607 176.600 0.056 0.000 0.918 26 E CA -1.265 55.161 56.400 0.044 0.000 0.764 26 E CB 4.460 34.181 29.700 0.036 0.000 1.252 26 E HN 0.110 8.288 8.360 0.022 0.196 0.449 27 L N 0.329 121.610 121.223 0.096 0.000 2.322 27 L HA 0.496 4.983 4.340 0.057 -0.113 0.281 27 L C -1.174 175.800 176.870 0.174 0.000 1.014 27 L CA -0.906 53.994 54.840 0.099 0.000 0.815 27 L CB 2.435 44.532 42.059 0.063 0.000 1.247 27 L HN 0.947 9.140 8.230 0.130 0.115 0.421 28 I N 1.386 122.026 120.570 0.116 0.000 2.404 28 I HA 0.437 4.830 4.170 0.171 -0.120 0.293 28 I C -1.082 175.108 176.117 0.121 0.000 0.992 28 I CA -1.696 59.680 61.300 0.127 0.000 1.149 28 I CB 3.234 41.272 38.000 0.063 0.000 1.315 28 I HN 1.068 9.208 8.210 0.069 0.111 0.446 29 C N 7.697 127.107 119.300 0.183 0.000 2.585 29 C HA -0.052 4.445 4.460 0.062 0.000 0.406 29 C C -1.291 173.736 174.990 0.061 0.000 1.312 29 C CA 0.935 60.028 59.018 0.125 0.000 1.924 29 C CB -1.406 26.465 27.740 0.219 0.000 2.578 29 C HN 0.874 9.141 8.230 0.238 0.105 0.580 30 T N 3.910 118.479 114.554 0.024 0.000 2.841 30 T HA 0.308 4.672 4.350 0.022 0.000 0.283 30 T C -1.431 173.274 174.700 0.008 0.000 1.000 30 T CA -1.917 60.193 62.100 0.015 0.000 0.977 30 T CB 2.594 71.465 68.868 0.006 0.000 0.979 30 T HN 0.778 8.930 8.240 0.004 0.090 0.446 31 G N 4.248 113.057 108.800 0.015 0.000 2.351 31 G HA2 -0.019 3.950 3.960 0.015 0.000 0.279 31 G HA3 -0.019 3.952 3.960 0.019 0.000 0.279 31 G C -1.591 173.322 174.900 0.022 0.000 1.297 31 G CA 0.281 45.391 45.100 0.017 0.000 0.886 31 G HN -0.402 7.898 8.290 0.017 0.000 0.493 32 Q N 0.492 120.308 119.800 0.026 0.000 2.008 32 Q HA -0.166 4.186 4.340 0.019 0.000 0.196 32 Q C 0.340 176.354 176.000 0.024 0.000 0.973 32 Q CA 2.442 58.258 55.803 0.023 0.000 0.826 32 Q CB 0.264 29.016 28.738 0.024 0.000 0.894 32 Q HN 0.432 8.720 8.270 0.030 0.000 0.439 33 D N -1.905 118.512 120.400 0.029 0.000 2.349 33 D HA 0.123 4.777 4.640 0.023 0.000 0.214 33 D C -0.759 175.561 176.300 0.034 0.000 1.063 33 D CA -0.389 53.628 54.000 0.029 0.000 0.847 33 D CB -0.182 40.637 40.800 0.031 0.000 0.933 33 D HN 0.038 8.428 8.370 0.033 0.000 0.513 34 C N -1.173 118.148 119.300 0.036 0.000 2.640 34 C HA -0.053 4.443 4.460 0.062 0.000 0.330 34 C C 0.850 175.865 174.990 0.041 0.000 1.416 34 C CA 0.858 59.904 59.018 0.047 0.000 2.396 34 C CB 0.283 28.048 27.740 0.042 0.000 2.330 34 C HN -0.416 7.733 8.230 0.032 0.100 0.704 35 G N -0.914 107.918 108.800 0.053 0.000 2.902 35 G HA2 -0.073 3.905 3.960 0.030 0.000 0.215 35 G HA3 -0.073 3.898 3.960 0.018 0.000 0.215 35 G C -1.349 173.562 174.900 0.019 0.000 0.976 35 G CA -0.373 44.745 45.100 0.031 0.000 0.794 35 G HN 0.189 8.528 8.290 0.081 0.000 0.557 36 L N -0.377 120.871 121.223 0.041 0.000 2.464 36 L HA 0.062 4.326 4.340 -0.126 0.000 0.264 36 L C -1.212 175.588 176.870 -0.117 0.000 1.199 36 L CA -0.295 54.497 54.840 -0.079 0.000 0.818 36 L CB 0.451 42.458 42.059 -0.087 0.000 1.102 36 L HN -0.652 7.632 8.230 0.089 0.000 0.473 37 A N -1.120 121.480 122.820 -0.367 0.000 2.355 37 A HA 0.738 5.221 4.320 0.033 -0.144 0.317 37 A C -1.844 175.424 177.584 -0.527 0.000 1.094 37 A CA -1.893 50.008 52.037 -0.228 0.000 0.764 37 A CB 3.633 22.565 19.000 -0.112 0.000 1.230 37 A HN 0.976 8.770 8.150 -0.426 0.101 0.448 38 Y N 0.375 120.671 120.300 -0.007 0.000 2.363 38 Y HA 0.462 5.009 4.550 -0.005 0.000 0.325 38 Y C -2.289 173.607 175.900 -0.006 0.000 0.984 38 Y CA -2.977 55.119 58.100 -0.006 0.000 1.248 38 Y CB 2.438 40.893 38.460 -0.008 0.000 1.116 38 Y HN 1.048 9.417 8.280 0.334 0.111 0.470 39 P HA 0.112 4.564 4.420 0.054 0.000 0.276 39 P C -1.272 176.064 177.300 0.061 0.000 1.244 39 P CA -0.754 62.379 63.100 0.056 0.000 0.801 39 P CB 1.459 33.171 31.700 0.021 0.000 1.006 40 V N 0.521 120.460 119.914 0.042 0.000 2.465 40 V HA -0.038 4.227 4.120 0.039 -0.121 0.279 40 V C -0.340 175.769 176.094 0.024 0.000 1.045 40 V CA -0.389 61.931 62.300 0.033 0.000 0.938 40 V CB 0.893 32.730 31.823 0.024 0.000 0.986 40 V HN -0.370 7.841 8.190 0.035 0.000 0.467 41 R N 7.112 127.626 120.500 0.023 0.000 2.437 41 R HA 0.232 4.580 4.340 0.014 0.000 0.310 41 R C -0.544 175.763 176.300 0.013 0.000 0.955 41 R CA -1.102 55.008 56.100 0.017 0.000 0.851 41 R CB 1.682 31.992 30.300 0.018 0.000 1.161 41 R HN 0.924 9.109 8.270 0.026 0.100 0.446 42 D N 3.971 124.377 120.400 0.010 0.000 2.911 42 D HA -0.289 4.355 4.640 0.006 0.000 0.227 42 D C -0.061 176.243 176.300 0.007 0.000 1.164 42 D CA 1.274 55.278 54.000 0.007 0.000 0.782 42 D CB -1.254 39.550 40.800 0.007 0.000 1.094 42 D HN 0.885 9.261 8.370 0.009 0.000 0.425 43 G N -5.565 103.239 108.800 0.008 0.000 2.159 43 G HA2 -0.368 3.596 3.960 0.007 0.000 0.256 43 G HA3 -0.368 3.595 3.960 0.005 0.000 0.256 43 G C -0.920 173.984 174.900 0.007 0.000 0.977 43 G CA 0.007 45.111 45.100 0.007 0.000 0.652 43 G HN -0.006 8.260 8.290 0.009 0.030 0.531 44 I N 1.864 122.440 120.570 0.009 0.000 2.404 44 I HA 0.354 4.527 4.170 0.005 0.000 0.293 44 I C -2.037 174.089 176.117 0.015 0.000 0.992 44 I CA -3.294 58.011 61.300 0.009 0.000 1.149 44 I CB 1.897 39.902 38.000 0.009 0.000 1.315 44 I HN 0.098 8.099 8.210 0.011 0.215 0.446 45 P HA 0.092 4.533 4.420 0.035 0.000 0.274 45 P C -1.255 176.065 177.300 0.032 0.000 1.231 45 P CA -0.912 62.201 63.100 0.021 0.000 0.790 45 P CB 0.614 32.311 31.700 -0.004 0.000 0.951 46 V N 1.096 121.055 119.914 0.075 0.000 2.370 46 V HA 0.026 4.188 4.120 0.069 0.000 0.279 46 V C 0.021 176.179 176.094 0.106 0.000 1.029 46 V CA -0.051 62.314 62.300 0.107 0.000 0.870 46 V CB 0.884 32.801 31.823 0.157 0.000 0.984 46 V HN -0.249 8.003 8.190 0.103 0.000 0.451 47 L N 4.377 125.626 121.223 0.043 0.000 2.965 47 L HA 0.174 4.411 4.340 -0.172 0.000 0.254 47 L C -0.963 175.938 176.870 0.052 0.000 1.220 47 L CA -1.472 53.348 54.840 -0.035 0.000 1.023 47 L CB 0.075 42.096 42.059 -0.062 0.000 1.355 47 L HN 0.232 8.487 8.230 0.042 0.000 0.545 48 L N -0.780 120.522 121.223 0.132 0.000 2.282 48 L HA 0.119 4.508 4.340 0.082 0.000 0.288 48 L C 0.459 177.433 176.870 0.174 0.000 1.033 48 L CA -0.638 54.271 54.840 0.115 0.000 0.807 48 L CB 0.746 42.851 42.059 0.076 0.000 1.209 48 L HN -0.550 7.701 8.230 0.163 0.077 0.423 49 V N 5.157 125.154 119.914 0.139 0.000 2.343 49 V HA -0.501 3.746 4.120 0.212 0.000 0.247 49 V C 0.946 177.075 176.094 0.058 0.000 1.051 49 V CA 4.438 66.817 62.300 0.131 0.000 1.036 49 V CB -0.096 31.782 31.823 0.092 0.000 0.654 49 V HN 0.574 8.825 8.190 0.102 0.000 0.451 50 D N -1.669 118.757 120.400 0.043 0.000 2.144 50 D HA -0.221 4.424 4.640 0.008 0.000 0.199 50 D C 2.468 178.771 176.300 0.004 0.000 0.984 50 D CA 2.706 56.716 54.000 0.017 0.000 0.834 50 D CB -0.407 40.404 40.800 0.018 0.000 0.955 50 D HN 0.128 8.528 8.370 0.051 0.000 0.465 51 E N -2.988 117.224 120.200 0.019 0.000 2.481 51 E HA -0.090 4.255 4.350 -0.007 0.000 0.195 51 E C -0.686 175.889 176.600 -0.043 0.000 1.047 51 E CA -0.308 56.094 56.400 0.004 0.000 0.867 51 E CB -0.064 29.656 29.700 0.033 0.000 0.858 51 E HN 0.054 8.430 8.360 0.044 0.010 0.513 52 A N 0.145 122.919 122.820 -0.076 0.000 2.520 52 A HA -0.194 3.825 4.320 -0.501 0.000 0.235 52 A C -0.515 176.898 177.584 -0.284 0.000 1.065 52 A CA 0.829 52.661 52.037 -0.340 0.000 0.764 52 A CB 0.870 19.633 19.000 -0.395 0.000 1.002 52 A HN -0.830 7.117 8.150 -0.009 0.198 0.502 53 R N 0.606 120.893 120.500 -0.356 0.000 2.604 53 R HA 0.380 4.633 4.340 -0.145 0.000 0.287 53 R C -0.172 176.010 176.300 -0.197 0.000 0.970 53 R CA -2.178 53.799 56.100 -0.205 0.000 0.946 53 R CB 2.988 33.197 30.300 -0.151 0.000 1.127 53 R HN 0.602 8.447 8.270 -0.537 0.103 0.473 54 R N 2.558 122.985 120.500 -0.121 0.000 2.528 54 R HA 0.264 4.542 4.340 -0.103 0.000 0.271 54 R C -1.895 174.363 176.300 -0.070 0.000 1.056 54 R CA -2.365 53.681 56.100 -0.090 0.000 1.117 54 R CB -0.818 29.446 30.300 -0.060 0.000 1.085 54 R HN 0.289 8.500 8.270 -0.098 0.000 0.530 55 P HA -0.075 4.324 4.420 -0.035 0.000 0.264 55 P C -0.741 176.542 177.300 -0.029 0.000 1.179 55 P CA 0.123 63.202 63.100 -0.034 0.000 0.763 55 P CB 0.476 32.163 31.700 -0.022 0.000 0.806 56 E N 0.000 120.186 120.200 -0.024 0.000 0.000 56 E HA 0.000 4.337 4.350 -0.022 0.000 0.000 56 E CA 0.000 56.388 56.400 -0.019 0.000 0.000 56 E CB 0.000 29.691 29.700 -0.016 0.000 0.000 56 E HN 0.000 8.347 8.360 -0.022 0.000 0.000