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 1bq8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAKWVCKICG YIYDEDAGDP DNGISPGTKF EELPDDWVCP ICGAPKSEFE DATA SEQUENCE KLED 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 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.323 176.300 0.038 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.625 32.600 0.042 0.000 1.302 2 A N 0.883 123.758 122.820 0.091 0.000 2.304 2 A HA 0.769 5.101 4.320 0.020 0.000 0.271 2 A C -0.903 176.755 177.584 0.122 0.000 1.091 2 A CA -0.078 52.004 52.037 0.075 0.000 0.812 2 A CB 0.398 19.453 19.000 0.092 0.000 1.056 2 A HN 0.597 nan 8.150 nan 0.000 0.489 3 K N -0.357 120.056 120.400 0.021 0.000 2.316 3 K HA 0.581 4.913 4.320 0.020 0.000 0.251 3 K C -1.769 174.834 176.600 0.005 0.000 0.934 3 K CA 0.057 56.395 56.287 0.084 0.000 0.802 3 K CB 1.628 34.127 32.500 -0.002 0.000 1.171 3 K HN 0.687 nan 8.250 nan 0.000 0.426 4 W N 1.161 122.500 121.300 0.065 0.000 2.915 4 W HA 0.565 5.245 4.660 0.034 0.000 0.337 4 W C -0.834 175.805 176.519 0.199 0.000 1.102 4 W CA -0.853 56.548 57.345 0.094 0.000 1.224 4 W CB 1.469 30.954 29.460 0.042 0.000 1.416 4 W HN 0.190 nan 8.180 nan 0.000 0.503 5 V N 3.544 123.642 119.914 0.306 0.000 2.532 5 V HA 0.409 4.542 4.120 0.020 0.000 0.295 5 V C -0.288 175.775 176.094 -0.051 0.000 1.041 5 V CA -0.930 61.462 62.300 0.152 0.000 0.926 5 V CB 1.220 33.062 31.823 0.032 0.000 0.992 5 V HN 0.763 nan 8.190 nan 0.000 0.457 6 C N 7.321 126.438 119.300 -0.305 0.000 2.540 6 C HA 0.297 4.769 4.460 0.020 0.000 0.377 6 C C 1.654 176.461 174.990 -0.306 0.000 1.274 6 C CA -0.379 58.154 59.018 -0.808 0.000 1.718 6 C CB -1.065 26.364 27.740 -0.518 0.000 2.391 6 C HN 1.058 nan 8.230 nan 0.000 0.565 7 K N 4.002 124.252 120.400 -0.250 0.000 2.280 7 K HA -0.086 4.247 4.320 0.020 0.000 0.202 7 K C 1.597 178.150 176.600 -0.078 0.000 1.047 7 K CA 1.189 57.412 56.287 -0.106 0.000 0.942 7 K CB 0.075 32.540 32.500 -0.058 0.000 0.739 7 K HN 0.709 nan 8.250 nan 0.000 0.457 8 I N 0.401 120.913 120.570 -0.096 0.000 2.235 8 I HA -0.188 3.995 4.170 0.020 0.000 0.241 8 I C 2.493 178.591 176.117 -0.031 0.000 1.085 8 I CA 1.208 62.478 61.300 -0.051 0.000 1.378 8 I CB -1.080 36.894 38.000 -0.044 0.000 1.076 8 I HN 0.306 nan 8.210 nan 0.000 0.415 9 C N -0.924 118.361 119.300 -0.026 0.000 3.392 9 C HA 0.663 5.135 4.460 0.020 0.000 0.301 9 C C 1.741 176.757 174.990 0.044 0.000 1.354 9 C CA 0.182 59.209 59.018 0.015 0.000 1.732 9 C CB 0.168 27.926 27.740 0.030 0.000 2.269 9 C HN 0.682 nan 8.230 nan 0.000 0.673 10 G N 0.307 109.127 108.800 0.034 0.000 2.176 10 G HA2 -0.301 3.671 3.960 0.020 0.000 0.253 10 G HA3 -0.301 3.671 3.960 0.020 0.000 0.253 10 G C -0.090 174.876 174.900 0.111 0.000 0.979 10 G CA 0.360 45.490 45.100 0.050 0.000 0.641 10 G HN 1.096 nan 8.290 nan 0.000 0.530 11 Y N 2.236 122.573 120.300 0.062 0.000 2.712 11 Y HA 0.417 4.979 4.550 0.019 0.000 0.333 11 Y C 0.505 176.548 175.900 0.239 0.000 1.225 11 Y CA -0.448 57.744 58.100 0.154 0.000 1.499 11 Y CB 0.325 38.911 38.460 0.210 0.000 1.288 11 Y HN 0.138 nan 8.280 nan 0.000 0.575 12 I N 8.198 128.432 120.570 -0.561 0.000 2.321 12 I HA 0.027 4.210 4.170 0.020 0.000 0.291 12 I C -0.741 175.022 176.117 -0.590 0.000 0.998 12 I CA -0.751 60.342 61.300 -0.345 0.000 1.227 12 I CB 0.290 38.179 38.000 -0.186 0.000 1.368 12 I HN 0.649 nan 8.210 nan 0.000 0.466 13 Y N 6.252 126.560 120.300 0.014 0.000 2.504 13 Y HA 0.210 4.782 4.550 0.036 0.000 0.351 13 Y C 0.078 176.077 175.900 0.165 0.000 0.988 13 Y CA -0.475 57.743 58.100 0.198 0.000 1.239 13 Y CB 0.244 38.901 38.460 0.328 0.000 1.128 13 Y HN 0.491 nan 8.280 nan 0.000 0.525 14 D N 5.216 125.303 120.400 -0.522 0.000 2.359 14 D HA 0.099 4.751 4.640 0.020 0.000 0.230 14 D C 0.612 176.568 176.300 -0.572 0.000 1.118 14 D CA -0.056 53.729 54.000 -0.357 0.000 0.844 14 D CB 0.945 41.620 40.800 -0.209 0.000 1.059 14 D HN 0.790 nan 8.370 nan 0.000 0.493 15 E N 2.102 122.098 120.200 -0.340 0.000 2.171 15 E HA -0.181 4.181 4.350 0.020 0.000 0.197 15 E C 0.785 177.303 176.600 -0.137 0.000 0.997 15 E CA 0.964 57.245 56.400 -0.199 0.000 0.810 15 E CB 0.298 30.050 29.700 0.087 0.000 0.738 15 E HN 0.577 nan 8.360 nan 0.000 0.467 16 D N 0.077 120.414 120.400 -0.104 0.000 2.219 16 D HA -0.096 4.556 4.640 0.020 0.000 0.205 16 D C 1.732 177.992 176.300 -0.068 0.000 0.970 16 D CA 1.034 54.998 54.000 -0.061 0.000 0.851 16 D CB 0.113 40.888 40.800 -0.041 0.000 0.943 16 D HN 0.171 nan 8.370 nan 0.000 0.488 17 A N 0.576 123.327 122.820 -0.115 0.000 2.030 17 A HA 0.376 4.709 4.320 0.020 0.000 0.215 17 A C 1.552 179.107 177.584 -0.048 0.000 1.164 17 A CA 1.280 53.274 52.037 -0.072 0.000 0.697 17 A CB -0.263 18.695 19.000 -0.071 0.000 0.827 17 A HN 0.290 nan 8.150 nan 0.000 0.457 18 G N -0.351 108.380 108.800 -0.116 0.000 2.574 18 G HA2 -0.218 3.755 3.960 0.020 0.000 0.282 18 G HA3 -0.218 3.755 3.960 0.020 0.000 0.282 18 G C -0.155 174.867 174.900 0.202 0.000 1.257 18 G CA 0.567 45.692 45.100 0.041 0.000 0.956 18 G HN 0.935 nan 8.290 nan 0.000 0.560 19 D N -0.068 120.492 120.400 0.267 0.000 3.118 19 D HA 0.365 5.017 4.640 0.020 0.000 0.259 19 D C -0.922 175.506 176.300 0.215 0.000 1.292 19 D CA -0.222 53.977 54.000 0.331 0.000 0.784 19 D CB 0.714 41.856 40.800 0.571 0.000 1.413 19 D HN 0.130 nan 8.370 nan 0.000 0.583 20 P HA -0.076 nan 4.420 nan 0.000 0.218 20 P C 0.694 178.046 177.300 0.086 0.000 1.149 20 P CA 0.788 63.946 63.100 0.097 0.000 0.817 20 P CB 0.533 32.276 31.700 0.071 0.000 0.785 21 D N -0.343 120.111 120.400 0.090 0.000 2.263 21 D HA -0.076 4.577 4.640 0.020 0.000 0.208 21 D C 0.993 177.326 176.300 0.055 0.000 0.971 21 D CA 0.907 54.945 54.000 0.063 0.000 0.867 21 D CB -0.476 40.357 40.800 0.056 0.000 0.929 21 D HN 0.262 nan 8.370 nan 0.000 0.492 22 N N -0.611 118.141 118.700 0.087 0.000 2.282 22 N HA 0.222 4.975 4.740 0.020 0.000 0.240 22 N C 0.759 176.337 175.510 0.113 0.000 1.182 22 N CA 0.311 53.409 53.050 0.079 0.000 0.874 22 N CB 1.607 40.127 38.487 0.056 0.000 1.126 22 N HN 0.108 nan 8.380 nan 0.000 0.516 23 G N 1.055 109.911 108.800 0.092 0.000 2.132 23 G HA2 -0.197 3.775 3.960 0.020 0.000 0.228 23 G HA3 -0.197 3.775 3.960 0.020 0.000 0.228 23 G C -0.326 174.616 174.900 0.069 0.000 1.000 23 G CA -0.320 44.822 45.100 0.070 0.000 0.693 23 G HN 0.234 nan 8.290 nan 0.000 0.515 24 I N 2.047 122.673 120.570 0.094 0.000 2.410 24 I HA 0.387 4.569 4.170 0.020 0.000 0.286 24 I C 0.939 177.097 176.117 0.067 0.000 1.009 24 I CA -0.955 60.383 61.300 0.062 0.000 1.111 24 I CB 1.108 39.150 38.000 0.070 0.000 1.262 24 I HN 0.358 nan 8.210 nan 0.000 0.443 25 S N 6.969 122.690 115.700 0.035 0.000 2.576 25 S HA 0.438 4.920 4.470 0.020 0.000 0.276 25 S C -2.574 172.046 174.600 0.034 0.000 1.339 25 S CA -1.033 57.186 58.200 0.032 0.000 1.039 25 S CB 0.295 63.505 63.200 0.016 0.000 0.902 25 S HN 0.357 nan 8.310 nan 0.000 0.516 26 P HA 0.243 nan 4.420 nan 0.000 0.264 26 P C 1.007 178.311 177.300 0.007 0.000 1.183 26 P CA 1.290 64.397 63.100 0.012 0.000 0.763 26 P CB 0.091 31.796 31.700 0.008 0.000 0.807 27 G N 1.262 110.063 108.800 0.000 0.000 2.159 27 G HA2 -0.189 3.783 3.960 0.020 0.000 0.227 27 G HA3 -0.189 3.783 3.960 0.020 0.000 0.227 27 G C 0.131 175.044 174.900 0.021 0.000 0.986 27 G CA -0.193 44.912 45.100 0.008 0.000 0.651 27 G HN 0.580 nan 8.290 nan 0.000 0.523 28 T N 2.243 116.817 114.554 0.034 0.000 2.749 28 T HA 0.436 4.798 4.350 0.020 0.000 0.295 28 T C 0.685 175.424 174.700 0.066 0.000 0.936 28 T CA -0.110 62.002 62.100 0.021 0.000 1.060 28 T CB 1.150 70.009 68.868 -0.015 0.000 0.904 28 T HN 0.350 nan 8.240 nan 0.000 0.500 29 K N 2.138 122.554 120.400 0.027 0.000 2.414 29 K HA 0.085 4.417 4.320 0.020 0.000 0.272 29 K C 0.880 177.432 176.600 -0.080 0.000 0.993 29 K CA -0.284 56.042 56.287 0.065 0.000 0.964 29 K CB 0.408 32.947 32.500 0.066 0.000 0.925 29 K HN 0.519 nan 8.250 nan 0.000 0.487 30 F N 2.579 122.366 119.950 -0.271 0.000 2.120 30 F HA -0.241 4.298 4.527 0.019 0.000 0.300 30 F C 1.677 177.078 175.800 -0.666 0.000 1.095 30 F CA 1.826 59.332 58.000 -0.823 0.000 1.249 30 F CB 0.116 38.099 39.000 -1.696 0.000 0.995 30 F HN 0.638 nan 8.300 nan 0.000 0.480 31 E N 0.262 120.297 120.200 -0.275 0.000 2.130 31 E HA -0.216 4.147 4.350 0.020 0.000 0.196 31 E C 1.901 178.311 176.600 -0.317 0.000 0.998 31 E CA 1.613 57.876 56.400 -0.229 0.000 0.806 31 E CB -0.350 29.330 29.700 -0.033 0.000 0.738 31 E HN 0.418 nan 8.360 nan 0.000 0.459 32 E N -0.076 119.939 120.200 -0.307 0.000 2.481 32 E HA 0.048 4.410 4.350 0.020 0.000 0.195 32 E C 0.310 176.685 176.600 -0.375 0.000 1.047 32 E CA 0.014 56.254 56.400 -0.267 0.000 0.867 32 E CB -0.071 29.528 29.700 -0.168 0.000 0.858 32 E HN 0.312 nan 8.360 nan 0.000 0.513 33 L N 2.694 123.538 121.223 -0.632 0.000 2.485 33 L HA 0.046 4.398 4.340 0.020 0.000 0.275 33 L C -1.962 174.637 176.870 -0.451 0.000 1.207 33 L CA -1.490 52.906 54.840 -0.740 0.000 0.855 33 L CB -0.306 40.903 42.059 -1.417 0.000 1.114 33 L HN -0.204 nan 8.230 nan 0.000 0.485 34 P HA -0.043 nan 4.420 nan 0.000 0.266 34 P C -0.055 177.173 177.300 -0.121 0.000 1.193 34 P CA -0.082 62.936 63.100 -0.136 0.000 0.770 34 P CB 0.473 32.144 31.700 -0.048 0.000 0.836 35 D N 1.258 121.600 120.400 -0.096 0.000 2.190 35 D HA -0.178 4.474 4.640 0.020 0.000 0.200 35 D C 1.015 177.299 176.300 -0.027 0.000 0.992 35 D CA 1.564 55.519 54.000 -0.075 0.000 0.854 35 D CB -0.391 40.380 40.800 -0.050 0.000 0.936 35 D HN 0.554 nan 8.370 nan 0.000 0.462 36 D N -1.299 119.097 120.400 -0.008 0.000 2.328 36 D HA -0.071 4.581 4.640 0.020 0.000 0.221 36 D C 0.400 176.713 176.300 0.022 0.000 1.072 36 D CA -0.565 53.436 54.000 0.001 0.000 0.850 36 D CB -0.992 39.800 40.800 -0.014 0.000 0.922 36 D HN 0.250 nan 8.370 nan 0.000 0.516 37 W N 2.149 123.342 121.300 -0.177 0.000 2.193 37 W HA 0.318 4.970 4.660 -0.013 0.000 0.338 37 W C -0.144 176.271 176.519 -0.174 0.000 1.310 37 W CA -0.248 56.973 57.345 -0.205 0.000 1.243 37 W CB 0.779 30.046 29.460 -0.322 0.000 1.165 37 W HN -0.086 nan 8.180 nan 0.000 0.566 38 V N 4.451 123.841 119.914 -0.874 0.000 3.074 38 V HA 0.439 4.571 4.120 0.020 0.000 0.314 38 V C -0.222 175.046 176.094 -1.377 0.000 1.117 38 V CA -1.899 59.943 62.300 -0.763 0.000 1.014 38 V CB 0.613 32.215 31.823 -0.368 0.000 1.057 38 V HN 0.815 nan 8.190 nan 0.000 0.438 39 C N 5.164 124.121 119.300 -0.571 0.000 2.523 39 C HA 0.275 4.747 4.460 0.020 0.000 0.406 39 C C -0.223 174.460 174.990 -0.510 0.000 1.449 39 C CA 0.096 58.922 59.018 -0.319 0.000 1.588 39 C CB 0.139 27.953 27.740 0.122 0.000 2.514 39 C HN 0.908 nan 8.230 nan 0.000 0.606 40 P HA -0.055 nan 4.420 nan 0.000 0.233 40 P C 1.275 178.392 177.300 -0.305 0.000 1.167 40 P CA 1.185 64.020 63.100 -0.441 0.000 0.770 40 P CB 0.046 31.517 31.700 -0.383 0.000 0.837 41 I N 0.116 120.505 120.570 -0.302 0.000 2.512 41 I HA -0.041 4.141 4.170 0.020 0.000 0.247 41 I C 2.547 178.607 176.117 -0.095 0.000 1.094 41 I CA 1.128 62.343 61.300 -0.143 0.000 1.427 41 I CB -1.631 36.334 38.000 -0.059 0.000 1.149 41 I HN 0.132 nan 8.210 nan 0.000 0.438 42 C N -0.322 118.926 119.300 -0.087 0.000 3.065 42 C HA 0.640 5.112 4.460 0.020 0.000 0.285 42 C C 1.735 176.685 174.990 -0.067 0.000 1.257 42 C CA 0.113 59.097 59.018 -0.057 0.000 1.691 42 C CB -0.059 27.664 27.740 -0.028 0.000 2.089 42 C HN 0.703 nan 8.230 nan 0.000 0.630 43 G N 1.174 109.910 108.800 -0.107 0.000 2.159 43 G HA2 0.087 4.059 3.960 0.020 0.000 0.256 43 G HA3 0.087 4.059 3.960 0.020 0.000 0.256 43 G C 0.306 175.166 174.900 -0.066 0.000 0.977 43 G CA 0.365 45.396 45.100 -0.115 0.000 0.652 43 G HN 1.597 nan 8.290 nan 0.000 0.531 44 A N 1.058 123.871 122.820 -0.011 0.000 2.498 44 A HA 0.630 4.962 4.320 0.020 0.000 0.239 44 A C -0.802 176.863 177.584 0.135 0.000 1.068 44 A CA -0.188 51.885 52.037 0.060 0.000 0.766 44 A CB 0.348 19.387 19.000 0.065 0.000 1.003 44 A HN 0.289 nan 8.150 nan 0.000 0.497 45 P HA 0.140 nan 4.420 nan 0.000 0.273 45 P C 0.286 177.801 177.300 0.358 0.000 1.250 45 P CA -0.302 62.902 63.100 0.173 0.000 0.793 45 P CB 0.570 32.339 31.700 0.115 0.000 1.011 46 K N 0.324 120.918 120.400 0.322 0.000 2.160 46 K HA -0.139 4.194 4.320 0.020 0.000 0.206 46 K C 2.123 179.041 176.600 0.529 0.000 1.047 46 K CA 2.123 58.668 56.287 0.430 0.000 0.930 46 K CB -0.586 31.967 32.500 0.089 0.000 0.720 46 K HN 0.545 nan 8.250 nan 0.000 0.450 47 S N 1.321 117.223 115.700 0.335 0.000 2.420 47 S HA -0.152 4.331 4.470 0.020 0.000 0.237 47 S C 1.388 176.161 174.600 0.288 0.000 1.023 47 S CA 1.102 59.465 58.200 0.271 0.000 0.991 47 S CB -0.145 63.157 63.200 0.170 0.000 0.792 47 S HN 0.218 nan 8.310 nan 0.000 0.488 48 E N 0.410 120.807 120.200 0.327 0.000 2.476 48 E HA 0.297 4.659 4.350 0.020 0.000 0.191 48 E C -0.698 175.965 176.600 0.106 0.000 1.064 48 E CA -0.085 56.422 56.400 0.179 0.000 0.866 48 E CB -0.221 29.530 29.700 0.084 0.000 0.952 48 E HN 0.570 nan 8.360 nan 0.000 0.492 49 F N 1.069 121.150 119.950 0.218 0.000 2.397 49 F HA 0.293 4.824 4.527 0.008 0.000 0.331 49 F C 0.768 176.676 175.800 0.181 0.000 1.090 49 F CA -0.823 57.296 58.000 0.197 0.000 1.065 49 F CB 1.316 40.380 39.000 0.108 0.000 1.184 49 F HN -0.243 nan 8.300 nan 0.000 0.499 50 E N 2.866 123.230 120.200 0.273 0.000 2.210 50 E HA 0.238 4.600 4.350 0.020 0.000 0.266 50 E C -1.112 175.421 176.600 -0.111 0.000 0.883 50 E CA -0.953 55.507 56.400 0.101 0.000 0.761 50 E CB 1.373 31.080 29.700 0.012 0.000 1.156 50 E HN 0.536 nan 8.360 nan 0.000 0.412 51 K N 4.699 124.736 120.400 -0.605 0.000 2.368 51 K HA 0.132 4.465 4.320 0.020 0.000 0.282 51 K C -0.326 175.923 176.600 -0.585 0.000 1.035 51 K CA -0.211 55.336 56.287 -1.235 0.000 0.973 51 K CB 0.439 31.953 32.500 -1.643 0.000 0.957 51 K HN 0.566 nan 8.250 nan 0.000 0.474 52 L N 6.634 127.573 121.223 -0.474 0.000 2.399 52 L HA 0.170 4.523 4.340 0.020 0.000 0.257 52 L C -0.071 176.664 176.870 -0.226 0.000 1.236 52 L CA 0.014 54.702 54.840 -0.252 0.000 1.144 52 L CB -0.581 41.384 42.059 -0.157 0.000 1.379 52 L HN 0.736 nan 8.230 nan 0.000 0.414 53 E N -0.403 119.667 120.200 -0.216 0.000 2.407 53 E HA 0.286 4.648 4.350 0.020 0.000 0.279 53 E C -1.512 175.012 176.600 -0.127 0.000 1.012 53 E CA -0.986 55.318 56.400 -0.160 0.000 0.800 53 E CB 1.489 31.086 29.700 -0.172 0.000 1.276 53 E HN 0.127 nan 8.360 nan 0.000 0.452 54 D N 0.000 120.345 120.400 -0.092 0.000 6.856 54 D HA 0.000 4.652 4.640 0.020 0.000 0.175 54 D CA 0.000 53.957 54.000 -0.071 0.000 0.868 54 D CB 0.000 40.769 40.800 -0.052 0.000 0.688 54 D HN 0.000 nan 8.370 nan 0.000 0.683