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 1kc8_1_V DATA FIRST_RESID 4 DATA SEQUENCE RECDYCGTDI EPGTGTMFVH KDGATTHFCS SKCENNADLG REARNLEWTD DATA SEQUENCE TAR 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.279 176.300 -0.035 0.000 0.893 4 R CA 0.000 56.062 56.100 -0.063 0.000 0.921 4 R CB 0.000 30.239 30.300 -0.101 0.000 0.687 5 E N 0.998 121.169 120.200 -0.048 0.000 2.199 5 E HA 0.262 4.612 4.350 -0.000 0.000 0.269 5 E C -0.998 175.602 176.600 -0.000 0.000 0.899 5 E CA -0.637 55.753 56.400 -0.016 0.000 0.772 5 E CB 1.887 31.573 29.700 -0.023 0.000 1.155 5 E HN 0.513 nan 8.360 nan 0.000 0.408 6 C N 4.621 123.944 119.300 0.039 0.000 2.648 6 C HA 0.056 4.516 4.460 -0.000 0.000 0.415 6 C C 1.120 176.123 174.990 0.021 0.000 1.366 6 C CA -0.320 58.734 59.018 0.061 0.000 1.756 6 C CB -0.564 27.253 27.740 0.130 0.000 2.549 6 C HN 0.780 nan 8.230 nan 0.000 0.597 7 D N 2.605 122.994 120.400 -0.017 0.000 2.384 7 D HA -0.076 4.564 4.640 -0.000 0.000 0.222 7 D C 0.928 177.212 176.300 -0.027 0.000 0.976 7 D CA 1.326 55.301 54.000 -0.042 0.000 0.915 7 D CB 0.090 40.854 40.800 -0.059 0.000 0.896 7 D HN 0.871 nan 8.370 nan 0.000 0.523 8 Y N 0.348 120.569 120.300 -0.131 0.000 2.382 8 Y HA -0.056 4.494 4.550 -0.000 0.000 0.263 8 Y C 2.504 178.379 175.900 -0.041 0.000 1.103 8 Y CA 0.890 58.957 58.100 -0.056 0.000 1.223 8 Y CB -0.683 37.815 38.460 0.064 0.000 1.124 8 Y HN 0.099 nan 8.280 nan 0.000 0.501 9 C N 0.324 119.677 119.300 0.088 0.000 2.457 9 C HA 0.339 4.799 4.460 -0.000 0.000 0.278 9 C C 2.047 176.992 174.990 -0.074 0.000 1.309 9 C CA 1.179 60.155 59.018 -0.070 0.000 1.735 9 C CB -0.645 27.184 27.740 0.149 0.000 1.992 9 C HN 1.023 nan 8.230 nan 0.000 0.493 10 G N 0.236 109.035 108.800 -0.002 0.000 2.201 10 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.212 10 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.212 10 G C 0.309 175.218 174.900 0.016 0.000 0.994 10 G CA 0.790 45.880 45.100 -0.016 0.000 0.644 10 G HN 1.232 nan 8.290 nan 0.000 0.508 11 T N -0.215 114.372 114.554 0.054 0.000 2.813 11 T HA 0.470 4.820 4.350 -0.000 0.000 0.297 11 T C -0.110 174.623 174.700 0.054 0.000 1.036 11 T CA 0.053 62.190 62.100 0.062 0.000 1.044 11 T CB 1.378 70.304 68.868 0.098 0.000 0.993 11 T HN 0.105 nan 8.240 nan 0.000 0.535 12 D N 1.042 121.468 120.400 0.044 0.000 2.390 12 D HA 0.215 4.855 4.640 -0.000 0.000 0.249 12 D C 0.211 176.541 176.300 0.048 0.000 1.144 12 D CA 0.026 54.047 54.000 0.034 0.000 0.880 12 D CB 0.689 41.504 40.800 0.025 0.000 1.182 12 D HN 0.495 nan 8.370 nan 0.000 0.451 13 I N 2.164 122.762 120.570 0.046 0.000 2.337 13 I HA -0.031 4.139 4.170 -0.000 0.000 0.291 13 I C 0.853 176.999 176.117 0.048 0.000 1.046 13 I CA -0.530 60.807 61.300 0.062 0.000 1.324 13 I CB 0.600 38.645 38.000 0.075 0.000 1.409 13 I HN 0.219 nan 8.210 nan 0.000 0.494 14 E N 10.844 131.075 120.200 0.051 0.000 2.498 14 E HA 0.044 4.394 4.350 -0.000 0.000 0.252 14 E C -2.138 174.486 176.600 0.040 0.000 1.025 14 E CA -1.219 55.206 56.400 0.041 0.000 0.938 14 E CB 0.325 30.049 29.700 0.040 0.000 0.947 14 E HN 0.218 nan 8.360 nan 0.000 0.478 15 P HA 0.034 nan 4.420 nan 0.000 0.265 15 P C 0.396 177.716 177.300 0.033 0.000 1.187 15 P CA 0.945 64.064 63.100 0.031 0.000 0.766 15 P CB 0.574 32.287 31.700 0.022 0.000 0.820 16 G N 0.980 109.802 108.800 0.037 0.000 2.246 16 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.273 16 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.273 16 G C -0.062 174.862 174.900 0.040 0.000 1.055 16 G CA 0.293 45.415 45.100 0.036 0.000 0.851 16 G HN 0.777 nan 8.290 nan 0.000 0.500 17 T N -1.414 113.172 114.554 0.052 0.000 2.821 17 T HA 0.884 5.234 4.350 -0.000 0.000 0.306 17 T C 0.473 175.223 174.700 0.083 0.000 1.313 17 T CA 0.786 62.921 62.100 0.059 0.000 1.012 17 T CB 1.879 70.780 68.868 0.054 0.000 1.298 17 T HN 2.186 nan 8.240 nan 0.000 0.502 18 G N 0.929 109.782 108.800 0.089 0.000 2.756 18 G HA2 0.133 4.093 3.960 -0.000 0.000 0.678 18 G HA3 0.133 4.093 3.960 -0.000 0.000 0.678 18 G C -0.750 174.224 174.900 0.123 0.000 1.349 18 G CA -0.448 44.726 45.100 0.123 0.000 0.847 18 G HN 0.919 nan 8.290 nan 0.000 0.548 19 T N 0.662 115.314 114.554 0.162 0.000 2.900 19 T HA 0.666 5.016 4.350 -0.000 0.000 0.295 19 T C 0.085 174.893 174.700 0.180 0.000 1.044 19 T CA -0.352 61.836 62.100 0.146 0.000 0.995 19 T CB 1.750 70.689 68.868 0.118 0.000 1.072 19 T HN 0.828 nan 8.240 nan 0.000 0.473 20 M N 3.971 123.618 119.600 0.079 0.000 2.072 20 M HA 0.531 5.011 4.480 -0.000 0.000 0.331 20 M C -1.658 174.674 176.300 0.053 0.000 1.004 20 M CA -0.877 54.379 55.300 -0.075 0.000 0.952 20 M CB 0.429 32.857 32.600 -0.287 0.000 1.511 20 M HN 0.640 nan 8.290 nan 0.000 0.422 21 F N 6.024 125.969 119.950 -0.007 0.000 2.411 21 F HA 0.486 5.013 4.527 -0.000 0.000 0.350 21 F C -1.104 174.620 175.800 -0.127 0.000 1.114 21 F CA -0.460 57.518 58.000 -0.037 0.000 1.135 21 F CB 0.887 39.921 39.000 0.057 0.000 1.120 21 F HN 0.268 nan 8.300 nan 0.000 0.495 22 V N 7.093 126.551 119.914 -0.761 0.000 2.364 22 V HA 0.187 4.307 4.120 -0.000 0.000 0.272 22 V C 0.455 175.924 176.094 -1.042 0.000 1.036 22 V CA -0.699 61.232 62.300 -0.615 0.000 0.880 22 V CB 0.303 31.923 31.823 -0.339 0.000 0.991 22 V HN 0.680 nan 8.190 nan 0.000 0.460 23 H N 3.250 121.989 119.070 -0.553 0.000 2.671 23 H HA 0.119 4.675 4.556 -0.000 0.000 0.372 23 H C 1.108 176.316 175.328 -0.199 0.000 1.227 23 H CA -0.044 55.808 56.048 -0.326 0.000 1.426 23 H CB 1.412 31.154 29.762 -0.034 0.000 1.480 23 H HN 0.570 nan 8.280 nan 0.000 0.611 24 K N 0.729 121.151 120.400 0.037 0.000 2.032 24 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 24 K C 1.254 177.867 176.600 0.022 0.000 1.048 24 K CA 2.220 58.519 56.287 0.020 0.000 0.927 24 K CB -0.119 32.416 32.500 0.059 0.000 0.712 24 K HN 0.644 nan 8.250 nan 0.000 0.441 25 D N -1.745 118.685 120.400 0.050 0.000 2.264 25 D HA -0.067 4.573 4.640 -0.000 0.000 0.208 25 D C 1.291 177.599 176.300 0.013 0.000 0.966 25 D CA 1.445 55.461 54.000 0.026 0.000 0.864 25 D CB -0.024 40.789 40.800 0.021 0.000 0.933 25 D HN 0.516 nan 8.370 nan 0.000 0.499 26 G N -0.648 108.163 108.800 0.018 0.000 2.296 26 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.188 26 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.188 26 G C 0.523 175.436 174.900 0.021 0.000 1.000 26 G CA 0.182 45.282 45.100 0.000 0.000 0.672 26 G HN 0.745 nan 8.290 nan 0.000 0.483 27 A N 0.169 123.018 122.820 0.048 0.000 2.547 27 A HA 0.569 4.889 4.320 -0.000 0.000 0.233 27 A C 0.539 178.235 177.584 0.187 0.000 1.067 27 A CA 1.698 53.768 52.037 0.054 0.000 0.763 27 A CB 0.252 19.188 19.000 -0.106 0.000 1.007 27 A HN 0.799 nan 8.150 nan 0.000 0.506 28 T N 1.297 115.944 114.554 0.155 0.000 2.841 28 T HA 0.601 4.951 4.350 -0.000 0.000 0.283 28 T C -0.620 174.181 174.700 0.169 0.000 1.000 28 T CA -0.145 62.037 62.100 0.137 0.000 0.977 28 T CB 1.339 70.239 68.868 0.055 0.000 0.979 28 T HN 0.636 nan 8.240 nan 0.000 0.446 29 T N 3.400 118.034 114.554 0.133 0.000 2.864 29 T HA 0.339 4.689 4.350 -0.000 0.000 0.299 29 T C -0.862 173.735 174.700 -0.172 0.000 1.011 29 T CA -0.669 61.459 62.100 0.047 0.000 0.975 29 T CB 0.309 69.286 68.868 0.182 0.000 0.962 29 T HN 0.495 nan 8.240 nan 0.000 0.448 30 H N 2.074 121.069 119.070 -0.126 0.000 2.668 30 H HA 0.473 5.029 4.556 -0.000 0.000 0.303 30 H C -0.622 174.587 175.328 -0.200 0.000 1.074 30 H CA -0.284 55.728 56.048 -0.059 0.000 1.406 30 H CB 0.207 29.966 29.762 -0.005 0.000 1.442 30 H HN 0.458 nan 8.280 nan 0.000 0.482 31 F N 1.034 121.084 119.950 0.165 0.000 2.443 31 F HA 0.175 4.702 4.527 -0.000 0.000 0.335 31 F C 1.187 177.059 175.800 0.120 0.000 1.104 31 F CA -0.850 57.226 58.000 0.126 0.000 1.013 31 F CB 1.203 40.230 39.000 0.045 0.000 1.136 31 F HN 0.713 nan 8.300 nan 0.000 0.470 32 C N -0.384 119.088 119.300 0.287 0.000 2.594 32 C HA 0.464 4.924 4.460 -0.000 0.000 0.265 32 C C 0.562 175.656 174.990 0.174 0.000 1.351 32 C CA 0.355 59.492 59.018 0.200 0.000 1.744 32 C CB -1.696 26.146 27.740 0.170 0.000 1.890 32 C HN 0.734 nan 8.230 nan 0.000 0.551 33 S N -0.374 115.445 115.700 0.197 0.000 2.611 33 S HA 0.451 4.921 4.470 -0.000 0.000 0.268 33 S C 0.450 175.069 174.600 0.032 0.000 1.156 33 S CA 0.399 58.661 58.200 0.105 0.000 0.817 33 S CB 0.839 64.092 63.200 0.087 0.000 1.122 33 S HN 0.833 nan 8.310 nan 0.000 0.466 34 S N 1.125 116.805 115.700 -0.033 0.000 2.368 34 S HA -0.170 4.300 4.470 -0.000 0.000 0.225 34 S C 1.725 176.253 174.600 -0.120 0.000 1.030 34 S CA 1.306 59.439 58.200 -0.111 0.000 0.999 34 S CB -0.817 62.328 63.200 -0.091 0.000 0.844 34 S HN 0.832 nan 8.310 nan 0.000 0.459 35 K N 0.532 120.895 120.400 -0.063 0.000 2.059 35 K HA -0.172 4.148 4.320 -0.000 0.000 0.212 35 K C 2.111 178.711 176.600 0.000 0.000 1.050 35 K CA 2.033 58.287 56.287 -0.056 0.000 0.927 35 K CB -0.660 31.789 32.500 -0.085 0.000 0.714 35 K HN 0.557 nan 8.250 nan 0.000 0.447 36 C N 0.997 120.340 119.300 0.071 0.000 2.466 36 C HA 0.006 4.466 4.460 -0.000 0.000 0.278 36 C C 2.304 177.084 174.990 -0.350 0.000 1.288 36 C CA 0.509 59.547 59.018 0.033 0.000 1.722 36 C CB -0.735 27.212 27.740 0.345 0.000 2.017 36 C HN 0.578 nan 8.230 nan 0.000 0.488 37 E N 1.362 121.289 120.200 -0.455 0.000 2.033 37 E HA -0.211 4.139 4.350 -0.000 0.000 0.199 37 E C 1.831 178.079 176.600 -0.585 0.000 1.011 37 E CA 1.274 57.050 56.400 -1.041 0.000 0.815 37 E CB -0.321 28.794 29.700 -0.976 0.000 0.755 37 E HN 0.612 nan 8.360 nan 0.000 0.451 38 N N 0.906 119.391 118.700 -0.358 0.000 2.149 38 N HA -0.144 4.596 4.740 -0.000 0.000 0.188 38 N C 1.514 176.935 175.510 -0.148 0.000 1.019 38 N CA 1.147 54.062 53.050 -0.225 0.000 0.857 38 N CB -0.420 37.976 38.487 -0.152 0.000 0.997 38 N HN 0.160 nan 8.380 nan 0.000 0.426 39 N N 0.704 119.337 118.700 -0.112 0.000 2.244 39 N HA -0.011 4.729 4.740 -0.000 0.000 0.183 39 N C 1.703 177.207 175.510 -0.009 0.000 1.016 39 N CA 1.127 54.193 53.050 0.026 0.000 0.866 39 N CB -0.111 38.528 38.487 0.254 0.000 0.980 39 N HN 0.238 nan 8.380 nan 0.000 0.430 40 A N 0.671 123.351 122.820 -0.234 0.000 1.897 40 A HA -0.098 4.222 4.320 -0.000 0.000 0.215 40 A C 1.577 179.140 177.584 -0.036 0.000 1.181 40 A CA 1.308 53.296 52.037 -0.082 0.000 0.620 40 A CB -0.347 18.578 19.000 -0.125 0.000 0.821 40 A HN 0.135 nan 8.150 nan 0.000 0.443 41 D N 0.074 120.389 120.400 -0.142 0.000 2.309 41 D HA -0.082 4.558 4.640 -0.000 0.000 0.212 41 D C 1.543 177.811 176.300 -0.053 0.000 0.968 41 D CA 0.744 54.670 54.000 -0.123 0.000 0.882 41 D CB -0.138 40.548 40.800 -0.190 0.000 0.918 41 D HN 0.444 nan 8.370 nan 0.000 0.503 42 L N -0.556 120.652 121.223 -0.025 0.000 2.599 42 L HA 0.098 4.438 4.340 -0.000 0.000 0.230 42 L C 1.598 178.489 176.870 0.036 0.000 1.141 42 L CA 0.423 55.267 54.840 0.008 0.000 0.877 42 L CB -0.089 41.984 42.059 0.024 0.000 1.009 42 L HN 0.093 nan 8.230 nan 0.000 0.447 43 G N 0.581 109.411 108.800 0.050 0.000 2.159 43 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.256 43 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.256 43 G C 0.356 175.315 174.900 0.098 0.000 0.977 43 G CA -0.163 44.980 45.100 0.071 0.000 0.652 43 G HN 0.353 nan 8.290 nan 0.000 0.531 44 R N 0.645 121.222 120.500 0.130 0.000 2.582 44 R HA 0.494 4.834 4.340 -0.000 0.000 0.271 44 R C 0.017 176.437 176.300 0.201 0.000 1.078 44 R CA -0.088 56.102 56.100 0.150 0.000 1.127 44 R CB 0.633 31.039 30.300 0.177 0.000 1.038 44 R HN 0.473 nan 8.270 nan 0.000 0.500 45 E N 1.041 121.295 120.200 0.090 0.000 2.151 45 E HA 0.190 4.540 4.350 -0.000 0.000 0.275 45 E C 0.300 176.797 176.600 -0.171 0.000 0.936 45 E CA -0.409 55.986 56.400 -0.008 0.000 0.777 45 E CB 1.776 31.456 29.700 -0.032 0.000 1.108 45 E HN 0.698 nan 8.360 nan 0.000 0.401 46 A N 4.162 126.685 122.820 -0.496 0.000 1.997 46 A HA -0.290 4.030 4.320 -0.000 0.000 0.221 46 A C 1.876 179.193 177.584 -0.445 0.000 1.172 46 A CA 1.537 53.137 52.037 -0.728 0.000 0.645 46 A CB -0.407 17.933 19.000 -1.100 0.000 0.813 46 A HN 0.606 nan 8.150 nan 0.000 0.454 47 R N -0.355 119.966 120.500 -0.299 0.000 2.120 47 R HA -0.069 4.271 4.340 -0.000 0.000 0.234 47 R C 0.887 177.084 176.300 -0.172 0.000 1.123 47 R CA 1.270 57.245 56.100 -0.208 0.000 0.975 47 R CB -0.446 29.767 30.300 -0.144 0.000 0.866 47 R HN 0.538 nan 8.270 nan 0.000 0.446 48 N N 0.679 119.289 118.700 -0.151 0.000 2.398 48 N HA 0.055 4.795 4.740 -0.000 0.000 0.188 48 N C 0.088 175.532 175.510 -0.110 0.000 1.122 48 N CA 0.470 53.461 53.050 -0.098 0.000 0.866 48 N CB 0.442 38.900 38.487 -0.050 0.000 0.970 48 N HN 0.166 nan 8.380 nan 0.000 0.462 49 L N 1.202 122.290 121.223 -0.225 0.000 2.280 49 L HA 0.252 4.592 4.340 -0.000 0.000 0.287 49 L C 1.259 177.892 176.870 -0.395 0.000 1.023 49 L CA -0.304 54.343 54.840 -0.322 0.000 0.819 49 L CB 1.662 43.361 42.059 -0.601 0.000 1.212 49 L HN -0.094 nan 8.230 nan 0.000 0.420 50 E N 3.612 123.717 120.200 -0.158 0.000 2.204 50 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 50 E C 1.493 178.084 176.600 -0.015 0.000 0.990 50 E CA 1.456 57.818 56.400 -0.063 0.000 0.821 50 E CB 0.108 29.829 29.700 0.036 0.000 0.750 50 E HN 0.784 nan 8.360 nan 0.000 0.477 51 W N 0.814 122.125 121.300 0.019 0.000 2.584 51 W HA 0.092 4.752 4.660 -0.000 0.000 0.264 51 W C 0.220 176.754 176.519 0.026 0.000 1.264 51 W CA 0.177 57.537 57.345 0.025 0.000 1.306 51 W CB -0.805 28.676 29.460 0.035 0.000 1.110 51 W HN -0.276 nan 8.180 nan 0.000 0.606 52 T N 3.284 117.528 114.554 -0.517 0.000 2.870 52 T HA -0.028 4.322 4.350 -0.000 0.000 0.300 52 T C 0.714 175.297 174.700 -0.196 0.000 0.989 52 T CA 0.146 61.960 62.100 -0.477 0.000 1.139 52 T CB 1.237 69.638 68.868 -0.779 0.000 0.920 52 T HN -0.103 nan 8.240 nan 0.000 0.537 53 D N 2.511 122.861 120.400 -0.084 0.000 2.158 53 D HA -0.102 4.538 4.640 -0.000 0.000 0.197 53 D C 2.143 178.387 176.300 -0.093 0.000 0.995 53 D CA 1.407 55.377 54.000 -0.049 0.000 0.846 53 D CB -0.211 40.582 40.800 -0.011 0.000 0.941 53 D HN 0.526 nan 8.370 nan 0.000 0.456 54 T N 0.450 114.917 114.554 -0.144 0.000 2.544 54 T HA -0.246 4.104 4.350 -0.000 0.000 0.264 54 T C 1.979 176.591 174.700 -0.147 0.000 1.096 54 T CA 2.224 64.230 62.100 -0.157 0.000 1.181 54 T CB -0.626 68.102 68.868 -0.233 0.000 0.864 54 T HN 0.245 nan 8.240 nan 0.000 0.415 55 A N 1.897 124.601 122.820 -0.192 0.000 1.986 55 A HA -0.100 4.220 4.320 -0.000 0.000 0.220 55 A C 1.629 179.151 177.584 -0.104 0.000 1.171 55 A CA 1.258 53.200 52.037 -0.160 0.000 0.640 55 A CB -0.444 18.431 19.000 -0.209 0.000 0.811 55 A HN 0.445 nan 8.150 nan 0.000 0.451 56 R N 0.000 120.446 120.500 -0.090 0.000 0.000 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 56 R CA 0.000 56.070 56.100 -0.050 0.000 0.000 56 R CB 0.000 30.284 30.300 -0.027 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000