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 1kd8_1_C DATA FIRST_RESID 1 DATA SEQUENCE EVKQLEAEVE EIESEVWHLE NEVARLEKEN AECEA 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.600 176.600 -0.001 0.000 1.382 1 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 1 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 2 V N 1.916 121.829 119.914 -0.001 0.000 2.255 2 V HA -0.266 3.854 4.120 0.000 0.000 0.247 2 V C 2.573 178.666 176.094 -0.002 0.000 1.051 2 V CA 2.987 65.286 62.300 -0.002 0.000 1.018 2 V CB -1.003 30.819 31.823 -0.003 0.000 0.641 2 V HN 0.504 nan 8.190 nan 0.000 0.445 3 K N -0.046 120.353 120.400 -0.002 0.000 2.052 3 K HA -0.327 3.993 4.320 0.000 0.000 0.215 3 K C 2.405 179.005 176.600 -0.000 0.000 1.053 3 K CA 2.301 58.587 56.287 -0.002 0.000 0.934 3 K CB -0.513 31.986 32.500 -0.001 0.000 0.717 3 K HN 0.450 nan 8.250 nan 0.000 0.450 4 Q N 1.146 120.947 119.800 0.000 0.000 2.050 4 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 4 Q C 2.146 178.147 176.000 0.002 0.000 0.980 4 Q CA 1.393 57.197 55.803 0.002 0.000 0.840 4 Q CB -0.490 28.249 28.738 0.002 0.000 0.898 4 Q HN 0.489 nan 8.270 nan 0.000 0.424 5 L N 0.001 121.225 121.223 0.001 0.000 2.093 5 L HA -0.096 4.244 4.340 0.000 0.000 0.208 5 L C 2.786 179.656 176.870 -0.001 0.000 1.085 5 L CA 1.790 56.630 54.840 0.000 0.000 0.755 5 L CB -0.473 41.586 42.059 -0.001 0.000 0.904 5 L HN 0.439 nan 8.230 nan 0.000 0.435 6 E N 0.136 120.334 120.200 -0.003 0.000 2.150 6 E HA -0.194 4.156 4.350 0.000 0.000 0.193 6 E C 2.295 178.893 176.600 -0.004 0.000 0.985 6 E CA 1.057 57.454 56.400 -0.005 0.000 0.814 6 E CB -0.107 29.590 29.700 -0.006 0.000 0.752 6 E HN 0.507 nan 8.360 nan 0.000 0.466 7 A N 1.359 124.179 122.820 -0.001 0.000 1.898 7 A HA -0.223 4.097 4.320 0.000 0.000 0.216 7 A C 2.045 179.632 177.584 0.005 0.000 1.181 7 A CA 1.485 53.524 52.037 0.002 0.000 0.620 7 A CB -0.354 18.648 19.000 0.005 0.000 0.819 7 A HN 0.233 nan 8.150 nan 0.000 0.442 8 E N -0.186 120.016 120.200 0.005 0.000 2.077 8 E HA -0.131 4.219 4.350 0.000 0.000 0.193 8 E C 1.829 178.433 176.600 0.006 0.000 0.989 8 E CA 1.406 57.811 56.400 0.007 0.000 0.800 8 E CB -0.150 29.553 29.700 0.006 0.000 0.746 8 E HN 0.266 nan 8.360 nan 0.000 0.452 9 V N 1.229 121.144 119.914 0.001 0.000 2.332 9 V HA -0.261 3.859 4.120 0.000 0.000 0.248 9 V C 2.443 178.534 176.094 -0.004 0.000 1.055 9 V CA 2.227 64.526 62.300 -0.002 0.000 1.038 9 V CB -0.594 31.225 31.823 -0.007 0.000 0.651 9 V HN 0.360 nan 8.190 nan 0.000 0.450 10 E N 0.628 120.825 120.200 -0.006 0.000 2.106 10 E HA -0.218 4.132 4.350 0.000 0.000 0.192 10 E C 2.075 178.676 176.600 0.001 0.000 0.984 10 E CA 1.682 58.076 56.400 -0.011 0.000 0.806 10 E CB -0.291 29.402 29.700 -0.011 0.000 0.750 10 E HN 0.672 nan 8.360 nan 0.000 0.458 11 E N -0.175 120.033 120.200 0.013 0.000 2.110 11 E HA -0.135 4.215 4.350 0.000 0.000 0.193 11 E C 2.172 178.790 176.600 0.031 0.000 0.988 11 E CA 1.290 57.706 56.400 0.028 0.000 0.804 11 E CB -0.138 29.579 29.700 0.029 0.000 0.745 11 E HN 0.410 nan 8.360 nan 0.000 0.458 12 I N 1.020 121.603 120.570 0.022 0.000 2.406 12 I HA -0.187 3.983 4.170 0.000 0.000 0.249 12 I C 2.185 178.315 176.117 0.022 0.000 1.122 12 I CA 0.891 62.206 61.300 0.024 0.000 1.431 12 I CB -0.193 37.818 38.000 0.018 0.000 1.087 12 I HN 0.035 nan 8.210 nan 0.000 0.424 13 E N 0.358 120.563 120.200 0.008 0.000 2.110 13 E HA -0.220 4.130 4.350 0.000 0.000 0.193 13 E C 2.280 178.882 176.600 0.004 0.000 0.988 13 E CA 1.477 57.877 56.400 0.001 0.000 0.804 13 E CB -0.096 29.587 29.700 -0.029 0.000 0.745 13 E HN 0.313 nan 8.360 nan 0.000 0.458 14 S N 0.627 116.320 115.700 -0.011 0.000 2.368 14 S HA -0.214 4.256 4.470 0.000 0.000 0.224 14 S C 1.998 176.542 174.600 -0.094 0.000 1.029 14 S CA 1.518 59.682 58.200 -0.060 0.000 0.988 14 S CB -0.048 63.152 63.200 0.001 0.000 0.838 14 S HN 0.287 nan 8.310 nan 0.000 0.462 15 E N 0.027 120.251 120.200 0.040 0.000 2.077 15 E HA -0.094 4.256 4.350 0.000 0.000 0.193 15 E C 1.921 178.567 176.600 0.076 0.000 0.989 15 E CA 1.365 57.825 56.400 0.100 0.000 0.800 15 E CB -0.177 29.576 29.700 0.087 0.000 0.746 15 E HN 0.361 nan 8.360 nan 0.000 0.452 16 V N 0.180 120.131 119.914 0.062 0.000 2.343 16 V HA -0.221 3.899 4.120 0.000 0.000 0.247 16 V C 1.886 178.041 176.094 0.102 0.000 1.051 16 V CA 1.949 64.291 62.300 0.070 0.000 1.036 16 V CB -0.619 31.244 31.823 0.066 0.000 0.654 16 V HN 0.556 nan 8.190 nan 0.000 0.451 17 W N 0.402 121.634 121.300 -0.113 0.000 2.363 17 W HA -0.146 4.514 4.660 -0.000 0.000 0.296 17 W C 2.609 179.086 176.519 -0.070 0.000 1.212 17 W CA 1.782 59.054 57.345 -0.123 0.000 1.260 17 W CB -0.437 28.905 29.460 -0.196 0.000 1.131 17 W HN 0.365 nan 8.180 nan 0.000 0.530 18 H N -0.243 118.807 119.070 -0.033 0.000 2.387 18 H HA -0.097 4.459 4.556 0.000 0.000 0.299 18 H C 2.336 177.554 175.328 -0.183 0.000 1.090 18 H CA 1.878 57.806 56.048 -0.201 0.000 1.332 18 H CB -0.896 28.829 29.762 -0.063 0.000 1.386 18 H HN 0.237 nan 8.280 nan 0.000 0.516 19 L N 0.467 121.703 121.223 0.022 0.000 2.093 19 L HA -0.133 4.207 4.340 0.000 0.000 0.208 19 L C 2.386 179.224 176.870 -0.054 0.000 1.085 19 L CA 1.086 55.921 54.840 -0.009 0.000 0.755 19 L CB -0.220 41.848 42.059 0.015 0.000 0.904 19 L HN 0.247 nan 8.230 nan 0.000 0.435 20 E N 0.070 120.226 120.200 -0.074 0.000 2.110 20 E HA -0.211 4.139 4.350 0.000 0.000 0.193 20 E C 1.822 178.332 176.600 -0.150 0.000 0.988 20 E CA 1.387 57.739 56.400 -0.080 0.000 0.804 20 E CB -0.207 29.476 29.700 -0.028 0.000 0.745 20 E HN 0.587 nan 8.360 nan 0.000 0.458 21 N N 0.502 119.028 118.700 -0.290 0.000 2.188 21 N HA -0.188 4.552 4.740 0.000 0.000 0.184 21 N C 1.907 177.314 175.510 -0.171 0.000 1.018 21 N CA 0.817 53.683 53.050 -0.307 0.000 0.858 21 N CB 0.006 38.190 38.487 -0.505 0.000 0.989 21 N HN 0.078 nan 8.380 nan 0.000 0.426 22 E N 1.108 121.229 120.200 -0.132 0.000 2.077 22 E HA -0.119 4.231 4.350 0.000 0.000 0.193 22 E C 1.827 178.389 176.600 -0.063 0.000 0.989 22 E CA 0.827 57.176 56.400 -0.085 0.000 0.800 22 E CB -0.079 29.584 29.700 -0.061 0.000 0.746 22 E HN 0.031 nan 8.360 nan 0.000 0.452 23 V N 0.967 120.848 119.914 -0.056 0.000 2.287 23 V HA -0.315 3.805 4.120 0.000 0.000 0.248 23 V C 2.399 178.471 176.094 -0.038 0.000 1.053 23 V CA 1.994 64.271 62.300 -0.038 0.000 1.027 23 V CB -0.988 30.818 31.823 -0.028 0.000 0.646 23 V HN 0.506 nan 8.190 nan 0.000 0.447 24 A N -0.136 122.655 122.820 -0.049 0.000 1.933 24 A HA -0.257 4.063 4.320 0.000 0.000 0.218 24 A C 2.401 179.961 177.584 -0.039 0.000 1.175 24 A CA 2.055 54.068 52.037 -0.040 0.000 0.628 24 A CB -0.566 18.407 19.000 -0.046 0.000 0.814 24 A HN 0.522 nan 8.150 nan 0.000 0.444 25 R N -0.308 120.161 120.500 -0.052 0.000 2.081 25 R HA -0.048 4.292 4.340 0.000 0.000 0.235 25 R C 1.932 178.212 176.300 -0.034 0.000 1.131 25 R CA 1.542 57.615 56.100 -0.045 0.000 0.960 25 R CB -0.408 29.858 30.300 -0.056 0.000 0.856 25 R HN 0.500 nan 8.270 nan 0.000 0.436 26 L N 0.567 121.770 121.223 -0.033 0.000 2.083 26 L HA -0.149 4.191 4.340 0.000 0.000 0.209 26 L C 2.309 179.168 176.870 -0.019 0.000 1.083 26 L CA 1.538 56.363 54.840 -0.025 0.000 0.752 26 L CB -0.379 41.666 42.059 -0.024 0.000 0.899 26 L HN 0.323 nan 8.230 nan 0.000 0.433 27 E N -0.016 120.172 120.200 -0.019 0.000 2.106 27 E HA -0.250 4.100 4.350 0.000 0.000 0.192 27 E C 2.094 178.687 176.600 -0.013 0.000 0.984 27 E CA 0.926 57.317 56.400 -0.014 0.000 0.806 27 E CB -0.007 29.686 29.700 -0.012 0.000 0.750 27 E HN 0.361 nan 8.360 nan 0.000 0.458 28 K N 1.337 121.728 120.400 -0.015 0.000 2.057 28 K HA -0.170 4.150 4.320 0.000 0.000 0.206 28 K C 1.915 178.507 176.600 -0.012 0.000 1.050 28 K CA 1.199 57.478 56.287 -0.013 0.000 0.935 28 K CB 0.118 32.610 32.500 -0.014 0.000 0.715 28 K HN 0.031 nan 8.250 nan 0.000 0.439 29 E N 0.284 120.475 120.200 -0.015 0.000 2.077 29 E HA -0.175 4.175 4.350 0.000 0.000 0.193 29 E C 1.804 178.397 176.600 -0.011 0.000 0.989 29 E CA 1.229 57.621 56.400 -0.014 0.000 0.800 29 E CB -0.004 29.686 29.700 -0.016 0.000 0.746 29 E HN 0.328 nan 8.360 nan 0.000 0.452 30 N N 0.531 119.224 118.700 -0.011 0.000 2.188 30 N HA -0.111 4.629 4.740 0.000 0.000 0.184 30 N C 1.571 177.077 175.510 -0.007 0.000 1.018 30 N CA 1.210 54.255 53.050 -0.009 0.000 0.858 30 N CB -0.345 38.137 38.487 -0.009 0.000 0.989 30 N HN 0.129 nan 8.380 nan 0.000 0.426 31 A N 1.136 123.952 122.820 -0.007 0.000 1.930 31 A HA -0.112 4.208 4.320 0.000 0.000 0.217 31 A C 2.052 179.633 177.584 -0.005 0.000 1.175 31 A CA 1.280 53.314 52.037 -0.006 0.000 0.627 31 A CB -0.383 18.613 19.000 -0.005 0.000 0.815 31 A HN 0.317 nan 8.150 nan 0.000 0.443 32 E N -1.163 119.034 120.200 -0.006 0.000 2.107 32 E HA -0.143 4.207 4.350 0.000 0.000 0.191 32 E C 2.063 178.660 176.600 -0.006 0.000 0.982 32 E CA 0.943 57.339 56.400 -0.006 0.000 0.809 32 E CB -0.322 29.374 29.700 -0.007 0.000 0.756 32 E HN 0.689 nan 8.360 nan 0.000 0.459 33 C N 1.650 120.946 119.300 -0.006 0.000 2.453 33 C HA -0.082 4.378 4.460 0.000 0.000 0.277 33 C C 2.405 177.392 174.990 -0.005 0.000 1.262 33 C CA 0.749 59.763 59.018 -0.006 0.000 1.718 33 C CB -0.581 27.155 27.740 -0.007 0.000 2.031 33 C HN 0.335 nan 8.230 nan 0.000 0.480 34 E N 1.087 121.284 120.200 -0.005 0.000 2.268 34 E HA 0.079 4.429 4.350 0.000 0.000 0.195 34 E C 1.121 177.719 176.600 -0.003 0.000 0.995 34 E CA 1.018 57.416 56.400 -0.004 0.000 0.836 34 E CB -0.391 29.307 29.700 -0.004 0.000 0.763 34 E HN 0.784 nan 8.360 nan 0.000 0.491 35 A N 0.000 122.818 122.820 -0.003 0.000 0.000 35 A HA 0.000 4.320 4.320 0.000 0.000 0.000 35 A CA 0.000 52.035 52.037 -0.003 0.000 0.000 35 A CB 0.000 18.998 19.000 -0.003 0.000 0.000 35 A HN 0.000 nan 8.150 nan 0.000 0.000