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 1ceu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEQAPEDQGP QREPYNDWTL ELLEELKNEA VRHFPRIWLH SLGQHIYETY DATA SEQUENCE G 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 4.428 4.480 -0.086 0.000 0.227 1 M C 0.000 176.370 176.300 0.116 0.000 1.140 1 M CA 0.000 55.312 55.300 0.019 0.000 0.988 1 M CB 0.000 32.649 32.600 0.082 0.000 1.302 2 E N -0.785 119.359 120.200 -0.093 0.000 4.172 2 E HA 0.162 4.836 4.350 0.539 0.000 0.197 2 E C -2.229 174.098 176.600 -0.455 0.000 1.088 2 E CA -0.206 56.218 56.400 0.040 0.000 1.461 2 E CB 0.770 30.541 29.700 0.119 0.000 1.180 2 E HN 0.045 8.251 8.360 -0.257 0.000 0.419 3 Q N -1.630 117.309 119.800 -1.435 0.000 2.578 3 Q HA 0.009 3.754 4.340 -0.991 0.000 0.284 3 Q C -2.093 172.948 176.000 -1.599 0.000 0.960 3 Q CA -1.147 53.901 55.803 -1.258 0.000 0.809 3 Q CB 0.958 29.357 28.738 -0.565 0.000 1.462 3 Q HN -0.354 6.734 8.270 -1.970 0.000 0.392 4 A N 1.154 123.550 122.820 -0.708 0.000 2.515 4 A HA 0.047 4.336 4.320 -0.052 0.000 0.263 4 A C -1.163 176.259 177.584 -0.269 0.000 1.096 4 A CA -0.942 50.929 52.037 -0.276 0.000 0.769 4 A CB -0.405 18.551 19.000 -0.072 0.000 1.040 4 A HN 0.270 8.140 8.150 -0.466 0.000 0.505 5 P HA 0.026 4.349 4.420 -0.162 0.000 0.276 5 P C -1.073 176.195 177.300 -0.053 0.000 1.235 5 P CA -0.434 62.598 63.100 -0.113 0.000 0.772 5 P CB 0.828 32.519 31.700 -0.014 0.000 0.871 6 E N 3.843 124.014 120.200 -0.049 0.000 2.051 6 E HA -0.367 3.969 4.350 -0.024 0.000 0.192 6 E C -0.981 175.625 176.600 0.010 0.000 0.991 6 E CA 1.644 58.031 56.400 -0.022 0.000 0.799 6 E CB -0.324 29.360 29.700 -0.026 0.000 0.748 6 E HN 0.311 8.631 8.360 -0.067 0.000 0.449 7 D N 0.941 121.352 120.400 0.019 0.000 5.167 7 D HA -0.305 4.359 4.640 0.039 0.000 0.237 7 D C -0.966 175.354 176.300 0.033 0.000 1.278 7 D CA 1.135 55.160 54.000 0.041 0.000 1.266 7 D CB -1.198 39.648 40.800 0.078 0.000 0.704 7 D HN 0.171 8.545 8.370 0.006 0.000 0.350 8 Q N -1.303 118.513 119.800 0.025 0.000 2.447 8 Q HA -0.445 3.905 4.340 0.016 0.000 0.348 8 Q C -0.429 175.580 176.000 0.016 0.000 1.421 8 Q CA 0.449 56.265 55.803 0.020 0.000 0.978 8 Q CB -1.837 26.916 28.738 0.024 0.000 1.191 8 Q HN 0.507 8.791 8.270 0.024 0.000 0.371 9 G N -1.398 107.408 108.800 0.010 0.000 2.741 9 G HA2 -0.305 3.655 3.960 0.001 0.000 0.222 9 G HA3 -0.305 3.659 3.960 0.007 0.000 0.222 9 G C -2.507 172.397 174.900 0.006 0.000 1.364 9 G CA -0.839 44.265 45.100 0.006 0.000 0.866 9 G HN -0.130 8.164 8.290 0.007 0.000 0.555 10 P HA -0.061 4.359 4.420 -0.001 0.000 0.269 10 P C -1.625 175.683 177.300 0.014 0.000 1.263 10 P CA 0.262 63.365 63.100 0.005 0.000 0.813 10 P CB -0.099 31.603 31.700 0.003 0.000 0.868 11 Q N 4.268 124.079 119.800 0.018 0.000 2.340 11 Q HA 0.158 4.516 4.340 0.030 0.000 0.276 11 Q C -1.750 174.270 176.000 0.034 0.000 1.048 11 Q CA -1.699 54.122 55.803 0.030 0.000 0.832 11 Q CB 3.473 32.233 28.738 0.036 0.000 1.373 11 Q HN -0.094 8.184 8.270 0.013 0.000 0.409 12 R N 1.509 122.035 120.500 0.043 0.000 2.594 12 R HA -0.007 4.352 4.340 0.032 0.000 0.272 12 R C -1.208 175.135 176.300 0.071 0.000 1.074 12 R CA 0.203 56.331 56.100 0.047 0.000 1.105 12 R CB 0.283 30.613 30.300 0.049 0.000 1.008 12 R HN 0.071 8.367 8.270 0.043 0.000 0.472 13 E N -1.143 119.089 120.200 0.055 0.000 2.705 13 E HA 0.148 4.633 4.350 0.223 0.000 0.373 13 E C -2.180 174.376 176.600 -0.073 0.000 1.071 13 E CA -1.488 54.955 56.400 0.071 0.000 0.790 13 E CB -1.071 28.664 29.700 0.057 0.000 1.478 13 E HN 0.401 8.777 8.360 0.026 0.000 0.391 14 P HA 0.101 4.508 4.420 -0.022 0.000 0.242 14 P C -0.711 176.593 177.300 0.007 0.000 1.197 14 P CA 0.734 63.840 63.100 0.010 0.000 0.765 14 P CB 0.163 31.894 31.700 0.052 0.000 0.936 15 Y N -3.697 116.627 120.300 0.041 0.000 2.314 15 Y HA -0.315 4.243 4.550 0.013 0.000 0.293 15 Y C -0.305 175.604 175.900 0.015 0.000 1.129 15 Y CA 0.991 59.106 58.100 0.024 0.000 1.201 15 Y CB -1.177 37.296 38.460 0.022 0.000 0.999 15 Y HN -0.454 7.832 8.280 0.132 0.074 0.541 16 N N 0.864 119.284 118.700 -0.467 0.000 2.381 16 N HA -0.120 4.518 4.740 -0.171 0.000 0.241 16 N C 0.056 175.464 175.510 -0.171 0.000 1.279 16 N CA 0.726 53.602 53.050 -0.290 0.000 0.896 16 N CB 0.777 39.148 38.487 -0.193 0.000 1.118 16 N HN -0.637 7.211 8.380 -0.887 0.000 0.438 17 D N -1.263 118.955 120.400 -0.304 0.000 2.218 17 D HA -0.261 4.274 4.640 -0.176 0.000 0.204 17 D C 1.211 177.372 176.300 -0.232 0.000 0.976 17 D CA 3.467 57.284 54.000 -0.306 0.000 0.853 17 D CB 0.025 40.556 40.800 -0.448 0.000 0.939 17 D HN 0.494 8.602 8.370 -0.436 0.000 0.481 18 W N -3.120 118.141 121.300 -0.064 0.000 2.380 18 W HA -0.130 4.505 4.660 -0.041 0.000 0.317 18 W C 2.271 178.750 176.519 -0.066 0.000 1.196 18 W CA 2.813 60.122 57.345 -0.060 0.000 1.307 18 W CB -0.702 28.717 29.460 -0.069 0.000 1.157 18 W HN -0.151 7.808 8.180 -0.332 0.022 0.483 19 T N -3.688 110.953 114.554 0.144 0.000 3.113 19 T HA -0.244 4.198 4.350 0.063 -0.054 0.263 19 T C 1.859 176.567 174.700 0.015 0.000 1.143 19 T CA 2.143 64.270 62.100 0.047 0.000 1.090 19 T CB -0.730 68.127 68.868 -0.018 0.000 0.922 19 T HN -0.204 8.133 8.240 0.162 0.000 0.521 20 L N 2.559 123.781 121.223 -0.002 0.000 2.131 20 L HA -0.208 4.130 4.340 -0.002 0.000 0.210 20 L C 1.169 178.043 176.870 0.006 0.000 1.092 20 L CA 3.290 58.126 54.840 -0.007 0.000 0.759 20 L CB -0.857 41.184 42.059 -0.031 0.000 0.903 20 L HN 0.051 8.089 8.230 -0.014 0.184 0.435 21 E N -0.917 119.294 120.200 0.019 0.000 2.102 21 E HA -0.198 4.161 4.350 0.016 0.000 0.190 21 E C 2.126 178.745 176.600 0.032 0.000 0.971 21 E CA 2.460 58.876 56.400 0.027 0.000 0.821 21 E CB 0.067 29.790 29.700 0.037 0.000 0.777 21 E HN -0.467 7.797 8.360 0.029 0.114 0.460 22 L N 0.287 121.536 121.223 0.043 0.000 2.362 22 L HA -0.201 4.159 4.340 0.033 0.000 0.219 22 L C 1.724 178.608 176.870 0.024 0.000 1.134 22 L CA 2.314 57.175 54.840 0.035 0.000 0.807 22 L CB -0.189 41.893 42.059 0.038 0.000 0.927 22 L HN -0.313 7.890 8.230 0.060 0.063 0.447 23 L N -0.594 120.641 121.223 0.020 0.000 2.027 23 L HA -0.333 4.017 4.340 0.016 0.000 0.206 23 L C 0.754 177.629 176.870 0.010 0.000 1.074 23 L CA 3.477 58.326 54.840 0.015 0.000 0.745 23 L CB -0.670 41.397 42.059 0.014 0.000 0.898 23 L HN 0.255 8.359 8.230 0.021 0.138 0.433 24 E N -0.826 119.379 120.200 0.009 0.000 2.147 24 E HA -0.507 3.842 4.350 -0.002 0.000 0.199 24 E C 1.947 178.549 176.600 0.004 0.000 1.005 24 E CA 3.254 59.656 56.400 0.004 0.000 0.810 24 E CB -0.596 29.107 29.700 0.005 0.000 0.736 24 E HN -0.506 7.782 8.360 0.011 0.078 0.460 25 E N -0.328 119.880 120.200 0.013 0.000 2.046 25 E HA -0.236 4.124 4.350 0.017 0.000 0.190 25 E C 2.245 178.854 176.600 0.015 0.000 0.982 25 E CA 2.215 58.626 56.400 0.018 0.000 0.800 25 E CB -0.272 29.444 29.700 0.026 0.000 0.756 25 E HN -0.603 7.641 8.360 0.017 0.126 0.449 26 L N 0.397 121.628 121.223 0.014 0.000 2.017 26 L HA -0.212 4.141 4.340 0.022 0.000 0.208 26 L C 1.889 178.751 176.870 -0.013 0.000 1.073 26 L CA 3.071 57.917 54.840 0.011 0.000 0.745 26 L CB -0.172 41.898 42.059 0.018 0.000 0.894 26 L HN -0.159 8.004 8.230 0.016 0.076 0.432 27 K N -1.786 118.604 120.400 -0.015 0.000 2.097 27 K HA -0.398 3.901 4.320 -0.036 0.000 0.205 27 K C 2.298 178.863 176.600 -0.060 0.000 1.050 27 K CA 2.997 59.263 56.287 -0.034 0.000 0.938 27 K CB -0.729 31.757 32.500 -0.024 0.000 0.718 27 K HN 0.377 8.623 8.250 -0.006 0.000 0.442 28 N N -0.405 118.270 118.700 -0.042 0.000 2.104 28 N HA -0.303 4.399 4.740 -0.063 0.000 0.190 28 N C 2.411 177.882 175.510 -0.065 0.000 1.024 28 N CA 2.553 55.576 53.050 -0.045 0.000 0.853 28 N CB -0.433 38.047 38.487 -0.012 0.000 1.008 28 N HN -0.363 7.923 8.380 -0.023 0.081 0.424 29 E N 1.480 121.640 120.200 -0.068 0.000 2.110 29 E HA -0.267 4.013 4.350 -0.117 0.000 0.193 29 E C 1.126 177.494 176.600 -0.388 0.000 0.988 29 E CA 2.898 59.192 56.400 -0.177 0.000 0.804 29 E CB -0.178 29.504 29.700 -0.029 0.000 0.745 29 E HN 0.256 8.392 8.360 -0.035 0.203 0.458 30 A N -4.086 118.615 122.820 -0.199 0.000 2.238 30 A HA -0.031 4.191 4.320 -0.164 0.000 0.208 30 A C -0.688 176.796 177.584 -0.167 0.000 1.177 30 A CA 0.933 52.883 52.037 -0.146 0.000 0.804 30 A CB 0.400 19.363 19.000 -0.061 0.000 0.823 30 A HN -0.367 7.587 8.150 -0.125 0.121 0.482 31 V N -3.727 116.051 119.914 -0.227 0.000 2.724 31 V HA 0.212 3.753 4.120 -0.965 0.000 0.341 31 V C -0.940 175.070 176.094 -0.140 0.000 1.254 31 V CA -0.498 61.531 62.300 -0.452 0.000 1.261 31 V CB -0.381 31.172 31.823 -0.450 0.000 1.445 31 V HN -0.570 7.312 8.190 -0.175 0.203 0.652 32 R N -0.158 120.402 120.500 0.100 0.000 4.528 32 R HA 0.298 4.759 4.340 0.202 0.000 0.121 32 R C 0.269 176.715 176.300 0.243 0.000 0.727 32 R CA 0.878 57.089 56.100 0.184 0.000 0.977 32 R CB 2.005 32.386 30.300 0.136 0.000 1.506 32 R HN -0.539 7.771 8.270 0.066 0.000 0.428 33 H N 1.105 120.236 119.070 0.103 0.000 2.483 33 H HA 0.257 4.759 4.556 -0.090 0.000 0.224 33 H C -0.652 174.673 175.328 -0.006 0.000 1.690 33 H CA -1.241 54.805 56.048 -0.004 0.000 1.217 33 H CB -2.017 27.741 29.762 -0.008 0.000 1.619 33 H HN -0.363 7.789 8.280 -0.213 0.000 0.528 34 F N -0.586 119.210 119.950 -0.256 0.000 2.682 34 F HA 0.455 4.801 4.527 -0.301 0.000 0.308 34 F C -1.311 174.183 175.800 -0.510 0.000 1.093 34 F CA -1.593 56.180 58.000 -0.379 0.000 1.244 34 F CB -1.535 37.187 39.000 -0.464 0.000 1.052 34 F HN -0.673 7.528 8.300 -0.058 0.064 0.573 35 P HA -0.226 3.572 4.420 -1.037 0.000 0.215 35 P C 0.851 177.935 177.300 -0.359 0.000 1.157 35 P CA 2.768 65.402 63.100 -0.777 0.000 0.874 35 P CB -0.442 30.917 31.700 -0.569 0.000 0.790 36 R N -5.213 115.119 120.500 -0.280 0.000 2.320 36 R HA 0.006 4.335 4.340 -0.191 -0.104 0.211 36 R C 1.023 176.970 176.300 -0.589 0.000 0.931 36 R CA 1.333 57.259 56.100 -0.290 0.000 1.071 36 R CB -0.921 29.323 30.300 -0.094 0.000 1.025 36 R HN 0.435 8.547 8.270 -0.264 0.000 0.495 37 I N -1.472 118.920 120.570 -0.298 0.000 3.603 37 I HA -0.075 3.924 4.170 -0.285 0.000 0.297 37 I C 0.037 176.273 176.117 0.198 0.000 1.269 37 I CA 0.917 62.141 61.300 -0.126 0.000 1.361 37 I CB -0.130 37.876 38.000 0.010 0.000 1.063 37 I HN -0.370 7.469 8.210 -0.258 0.216 0.448 38 W N -1.268 119.974 121.300 -0.098 0.000 2.728 38 W HA 0.133 4.802 4.660 0.016 0.000 0.270 38 W C 1.659 178.117 176.519 -0.102 0.000 1.150 38 W CA 1.272 58.595 57.345 -0.037 0.000 1.518 38 W CB -0.034 29.438 29.460 0.019 0.000 1.069 38 W HN -0.392 7.649 8.180 0.061 0.176 0.590 39 L N -0.397 120.879 121.223 0.088 0.000 2.049 39 L HA -0.242 4.117 4.340 0.031 0.000 0.203 39 L C 1.402 178.274 176.870 0.004 0.000 1.074 39 L CA 3.575 58.426 54.840 0.019 0.000 0.749 39 L CB 0.383 42.446 42.059 0.007 0.000 0.907 39 L HN 0.539 8.684 8.230 0.051 0.117 0.439 40 H N -3.053 116.025 119.070 0.013 0.000 2.512 40 H HA -0.076 4.464 4.556 -0.028 0.000 0.279 40 H C 2.140 177.469 175.328 0.002 0.000 0.999 40 H CA 2.040 58.085 56.048 -0.006 0.000 1.283 40 H CB -0.124 29.636 29.762 -0.003 0.000 1.421 40 H HN -0.308 7.715 8.280 -0.211 0.131 0.554 41 S N 1.371 117.088 115.700 0.029 0.000 2.355 41 S HA -0.207 4.418 4.470 0.258 0.000 0.222 41 S C 1.851 176.394 174.600 -0.095 0.000 1.031 41 S CA 3.231 61.503 58.200 0.120 0.000 0.993 41 S CB -0.273 63.010 63.200 0.138 0.000 0.859 41 S HN -0.481 7.697 8.310 -0.182 0.023 0.453 42 L N 0.913 121.926 121.223 -0.349 0.000 2.072 42 L HA -0.061 3.014 4.340 -2.108 0.000 0.205 42 L C 1.206 177.852 176.870 -0.373 0.000 1.079 42 L CA 2.133 56.496 54.840 -0.794 0.000 0.752 42 L CB -0.248 41.571 42.059 -0.401 0.000 0.906 42 L HN -0.338 7.698 8.230 -0.147 0.106 0.436 43 G N -3.340 105.380 108.800 -0.134 0.000 2.469 43 G HA2 -0.438 3.499 3.960 -0.039 0.000 0.219 43 G HA3 -0.438 3.553 3.960 0.004 -0.028 0.219 43 G C 0.889 175.790 174.900 0.001 0.000 1.150 43 G CA 1.847 46.924 45.100 -0.038 0.000 0.763 43 G HN -0.003 8.051 8.290 -0.087 0.183 0.561 44 Q N 2.368 122.184 119.800 0.027 0.000 2.016 44 Q HA -0.231 4.189 4.340 0.135 0.000 0.200 44 Q C 1.050 177.107 176.000 0.094 0.000 0.978 44 Q CA 2.776 58.638 55.803 0.098 0.000 0.833 44 Q CB 0.418 29.242 28.738 0.143 0.000 0.895 44 Q HN -0.022 8.066 8.270 0.030 0.199 0.427 45 H N -3.849 115.249 119.070 0.047 0.000 2.930 45 H HA 0.086 4.633 4.556 -0.015 0.000 0.307 45 H C -1.119 174.198 175.328 -0.019 0.000 1.247 45 H CA 0.390 56.442 56.048 0.006 0.000 1.181 45 H CB -1.436 28.332 29.762 0.011 0.000 1.390 45 H HN 0.052 8.085 8.280 -0.119 0.176 0.549 46 I N -2.169 118.389 120.570 -0.021 0.000 3.888 46 I HA -0.065 4.081 4.170 -0.040 0.000 0.268 46 I C -0.769 175.256 176.117 -0.152 0.000 1.118 46 I CA -0.659 60.608 61.300 -0.055 0.000 1.352 46 I CB 1.027 39.002 38.000 -0.042 0.000 1.742 46 I HN -0.383 7.697 8.210 -0.007 0.126 0.415 47 Y N 1.007 121.168 120.300 -0.233 0.000 2.053 47 Y HA -0.576 3.765 4.550 -0.348 0.000 0.277 47 Y C 1.188 176.614 175.900 -0.790 0.000 1.159 47 Y CA 3.836 61.716 58.100 -0.368 0.000 1.125 47 Y CB 0.418 38.767 38.460 -0.185 0.000 0.969 47 Y HN -0.345 7.976 8.280 0.069 0.000 0.492 48 E N -4.222 115.665 120.200 -0.522 0.000 2.106 48 E HA -0.205 3.732 4.350 -0.689 0.000 0.192 48 E C 1.521 177.850 176.600 -0.452 0.000 0.984 48 E CA 2.193 58.296 56.400 -0.496 0.000 0.806 48 E CB 0.398 30.056 29.700 -0.070 0.000 0.750 48 E HN -0.323 7.981 8.360 -0.092 0.000 0.458 49 T N 3.376 117.766 114.554 -0.274 0.000 4.313 49 T HA -0.034 4.288 4.350 -0.047 0.000 0.272 49 T C 0.195 174.807 174.700 -0.146 0.000 1.298 49 T CA -0.149 61.880 62.100 -0.119 0.000 1.124 49 T CB -1.293 67.569 68.868 -0.009 0.000 1.352 49 T HN -0.232 7.826 8.240 -0.203 0.060 1.013 50 Y N 2.599 122.862 120.300 -0.062 0.000 2.114 50 Y HA -0.174 4.333 4.550 -0.071 0.000 0.284 50 Y C 1.169 177.050 175.900 -0.032 0.000 1.143 50 Y CA 2.383 60.442 58.100 -0.068 0.000 1.135 50 Y CB 0.361 38.761 38.460 -0.099 0.000 0.980 50 Y HN -0.427 7.756 8.280 -0.074 0.052 0.499 51 G N 0.000 108.886 108.800 0.143 0.000 0.000 51 G HA2 0.000 nan 3.960 nan 0.000 0.000 51 G HA3 0.000 4.002 3.960 0.069 0.000 0.000 51 G CA 0.000 45.145 45.100 0.076 0.000 0.000 51 G HN 0.000 8.392 8.290 0.171 0.000 0.000