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 2hgu_1_5 DATA FIRST_RESID 6 DATA SEQUENCE RIKLLLECTE CKRRNYATEK NKRNTPNKLE LRKYCPWCRK HTVHREVKI 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.294 176.300 -0.010 0.000 0.893 6 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 6 R CB 0.000 30.294 30.300 -0.009 0.000 0.687 7 I N 3.020 123.585 120.570 -0.009 0.000 3.478 7 I HA -0.109 4.061 4.170 -0.000 0.000 0.206 7 I C 1.500 177.612 176.117 -0.009 0.000 1.374 7 I CA 0.617 61.912 61.300 -0.009 0.000 0.959 7 I CB -0.118 37.877 38.000 -0.009 0.000 1.603 7 I HN 0.082 nan 8.210 nan 0.000 0.910 8 K N 1.497 121.892 120.400 -0.008 0.000 2.632 8 K HA 0.170 4.490 4.320 -0.000 0.000 0.196 8 K C -0.427 176.167 176.600 -0.010 0.000 1.023 8 K CA 0.367 56.649 56.287 -0.008 0.000 1.098 8 K CB -0.283 32.212 32.500 -0.007 0.000 0.862 8 K HN 0.292 nan 8.250 nan 0.000 0.504 9 L N 1.915 123.131 121.223 -0.011 0.000 2.471 9 L HA 0.394 4.734 4.340 -0.000 0.000 0.263 9 L C -0.454 176.407 176.870 -0.015 0.000 0.985 9 L CA -0.292 54.540 54.840 -0.013 0.000 0.868 9 L CB 1.031 43.082 42.059 -0.013 0.000 1.203 9 L HN -0.075 nan 8.230 nan 0.000 0.429 10 L N 3.267 124.480 121.223 -0.017 0.000 2.299 10 L HA 0.630 4.970 4.340 -0.000 0.000 0.268 10 L C -0.496 176.360 176.870 -0.024 0.000 1.012 10 L CA -1.182 53.647 54.840 -0.019 0.000 0.816 10 L CB 2.201 44.249 42.059 -0.019 0.000 1.355 10 L HN 0.394 nan 8.230 nan 0.000 0.457 11 L N -1.269 119.938 121.223 -0.027 0.000 2.319 11 L HA 0.650 4.990 4.340 -0.000 0.000 0.281 11 L C -0.504 176.343 176.870 -0.040 0.000 1.005 11 L CA -0.267 54.553 54.840 -0.034 0.000 0.828 11 L CB 1.455 43.493 42.059 -0.035 0.000 1.227 11 L HN 0.515 nan 8.230 nan 0.000 0.415 12 E N 2.418 122.593 120.200 -0.041 0.000 2.405 12 E HA 0.769 5.119 4.350 -0.000 0.000 0.249 12 E C -1.423 175.143 176.600 -0.056 0.000 1.028 12 E CA -0.888 55.485 56.400 -0.045 0.000 0.897 12 E CB 2.047 31.727 29.700 -0.033 0.000 1.262 12 E HN 0.822 nan 8.360 nan 0.000 0.442 13 C N 1.438 120.702 119.300 -0.059 0.000 2.599 13 C HA 0.268 4.728 4.460 -0.000 0.000 0.354 13 C C -0.287 174.691 174.990 -0.021 0.000 1.092 13 C CA -0.989 57.990 59.018 -0.065 0.000 1.280 13 C CB 0.397 28.066 27.740 -0.118 0.000 1.829 13 C HN 0.760 nan 8.230 nan 0.000 0.454 14 T N -0.145 114.415 114.554 0.010 0.000 2.867 14 T HA 0.367 4.717 4.350 -0.000 0.000 0.297 14 T C -0.512 174.347 174.700 0.264 0.000 0.989 14 T CA 0.362 62.532 62.100 0.116 0.000 1.159 14 T CB 0.921 69.826 68.868 0.060 0.000 0.928 14 T HN 0.737 nan 8.240 nan 0.000 0.538 15 E N 1.889 122.218 120.200 0.214 0.000 2.256 15 E HA 0.481 4.831 4.350 -0.000 0.000 0.267 15 E C -0.887 175.645 176.600 -0.113 0.000 0.892 15 E CA -1.315 55.133 56.400 0.082 0.000 0.775 15 E CB 1.548 31.276 29.700 0.046 0.000 1.207 15 E HN 0.958 nan 8.360 nan 0.000 0.420 16 C N 5.789 124.840 119.300 -0.415 0.000 2.294 16 C HA 0.536 4.996 4.460 -0.000 0.000 0.319 16 C C -0.392 174.519 174.990 -0.132 0.000 1.164 16 C CA -1.200 57.588 59.018 -0.384 0.000 1.497 16 C CB -0.341 26.953 27.740 -0.744 0.000 2.061 16 C HN 0.750 nan 8.230 nan 0.000 0.438 17 K N 4.367 124.734 120.400 -0.054 0.000 4.637 17 K HA -0.262 4.058 4.320 -0.000 0.000 0.266 17 K C 0.849 177.441 176.600 -0.013 0.000 0.693 17 K CA 1.071 57.346 56.287 -0.021 0.000 0.637 17 K CB -1.123 31.369 32.500 -0.013 0.000 2.120 17 K HN 1.001 nan 8.250 nan 0.000 0.385 18 R N -1.156 119.345 120.500 0.002 0.000 3.995 18 R HA -0.226 4.114 4.340 -0.000 0.000 0.445 18 R C 0.530 176.844 176.300 0.024 0.000 0.997 18 R CA 2.257 58.369 56.100 0.019 0.000 1.513 18 R CB -1.115 29.193 30.300 0.014 0.000 2.145 18 R HN 0.797 nan 8.270 nan 0.000 0.533 19 R N 1.928 122.433 120.500 0.008 0.000 3.301 19 R HA 0.382 4.722 4.340 -0.000 0.000 0.286 19 R C -0.125 176.205 176.300 0.050 0.000 1.386 19 R CA -0.280 55.836 56.100 0.026 0.000 1.607 19 R CB -0.281 30.020 30.300 0.003 0.000 1.305 19 R HN 0.222 nan 8.270 nan 0.000 0.637 20 N N 0.891 119.625 118.700 0.056 0.000 4.324 20 N HA -0.065 4.675 4.740 -0.000 0.000 0.316 20 N C -1.176 174.337 175.510 0.005 0.000 0.956 20 N CA 0.338 53.394 53.050 0.011 0.000 1.210 20 N CB -0.813 37.735 38.487 0.101 0.000 1.560 20 N HN 0.604 nan 8.380 nan 0.000 0.314 21 Y N -3.060 117.212 120.300 -0.046 0.000 2.526 21 Y HA 0.546 5.096 4.550 -0.000 0.000 0.353 21 Y C -0.402 175.634 175.900 0.227 0.000 1.362 21 Y CA -0.273 57.846 58.100 0.031 0.000 1.533 21 Y CB -0.191 38.274 38.460 0.009 0.000 1.329 21 Y HN 0.693 nan 8.280 nan 0.000 0.511 22 A N 2.835 126.080 122.820 0.709 0.000 2.013 22 A HA 0.567 4.887 4.320 -0.000 0.000 0.204 22 A C 1.289 178.938 177.584 0.109 0.000 1.262 22 A CA 1.989 54.256 52.037 0.385 0.000 0.800 22 A CB -0.392 18.701 19.000 0.155 0.000 0.909 22 A HN 2.261 nan 8.150 nan 0.000 0.472 23 T N -3.091 111.485 114.554 0.037 0.000 2.849 23 T HA -0.184 4.166 4.350 -0.000 0.000 0.111 23 T C 0.105 174.747 174.700 -0.098 0.000 2.677 23 T CA 0.853 62.922 62.100 -0.051 0.000 1.065 23 T CB -1.637 67.209 68.868 -0.037 0.000 2.598 23 T HN 1.122 nan 8.240 nan 0.000 0.228 24 E N 2.261 122.403 120.200 -0.097 0.000 2.476 24 E HA -0.257 4.093 4.350 -0.000 0.000 0.251 24 E C 0.602 177.157 176.600 -0.075 0.000 1.130 24 E CA 1.179 57.521 56.400 -0.096 0.000 0.736 24 E CB -1.576 28.039 29.700 -0.141 0.000 1.298 24 E HN 0.821 nan 8.360 nan 0.000 0.400 25 K N -1.479 118.885 120.400 -0.059 0.000 1.957 25 K HA -0.339 3.981 4.320 -0.000 0.000 0.155 25 K C 0.241 176.815 176.600 -0.042 0.000 1.342 25 K CA 1.718 57.977 56.287 -0.046 0.000 0.382 25 K CB -0.865 31.611 32.500 -0.040 0.000 0.664 25 K HN 0.423 nan 8.250 nan 0.000 0.799 26 N N 0.961 119.639 118.700 -0.036 0.000 3.076 26 N HA -0.119 4.621 4.740 -0.000 0.000 0.234 26 N C -0.263 175.234 175.510 -0.022 0.000 0.996 26 N CA 1.458 54.489 53.050 -0.030 0.000 0.944 26 N CB -0.661 37.805 38.487 -0.035 0.000 1.093 26 N HN 0.567 nan 8.380 nan 0.000 0.546 27 K N -1.647 118.741 120.400 -0.020 0.000 7.956 27 K HA -0.141 4.179 4.320 -0.000 0.000 0.297 27 K C 0.457 177.049 176.600 -0.013 0.000 1.608 27 K CA 0.580 56.858 56.287 -0.015 0.000 0.944 27 K CB -0.615 31.877 32.500 -0.013 0.000 0.659 27 K HN 0.199 nan 8.250 nan 0.000 0.413 28 R N -0.312 120.182 120.500 -0.011 0.000 1.783 28 R HA -0.105 4.235 4.340 -0.000 0.000 0.166 28 R C -0.068 176.228 176.300 -0.007 0.000 0.626 28 R CA 1.160 57.254 56.100 -0.009 0.000 2.506 28 R CB -1.315 28.979 30.300 -0.010 0.000 1.105 28 R HN 0.626 nan 8.270 nan 0.000 0.507 29 N N 0.918 119.614 118.700 -0.007 0.000 2.203 29 N HA -0.099 4.641 4.740 -0.000 0.000 0.234 29 N C 0.974 176.481 175.510 -0.005 0.000 1.221 29 N CA 1.086 54.133 53.050 -0.006 0.000 0.880 29 N CB -0.932 37.552 38.487 -0.006 0.000 0.912 29 N HN 0.245 nan 8.380 nan 0.000 0.382 30 T N -1.226 113.326 114.554 -0.004 0.000 3.594 30 T HA -0.224 4.126 4.350 -0.000 0.000 0.106 30 T C -1.146 173.553 174.700 -0.002 0.000 1.778 30 T CA 1.401 63.500 62.100 -0.003 0.000 0.915 30 T CB -2.121 66.746 68.868 -0.002 0.000 0.825 30 T HN 0.418 nan 8.240 nan 0.000 0.333 31 P HA -0.065 nan 4.420 nan 0.000 0.260 31 P C 0.936 178.236 177.300 -0.001 0.000 1.264 31 P CA 1.055 64.154 63.100 -0.000 0.000 0.748 31 P CB -1.502 30.198 31.700 0.001 0.000 1.025 32 N N -0.654 118.044 118.700 -0.003 0.000 1.089 32 N HA -0.397 4.343 4.740 -0.000 0.000 0.121 32 N C 1.480 176.988 175.510 -0.003 0.000 0.641 32 N CA 1.634 54.682 53.050 -0.003 0.000 0.840 32 N CB -1.156 37.329 38.487 -0.003 0.000 1.229 32 N HN -0.130 nan 8.380 nan 0.000 0.623 33 K N 0.951 121.349 120.400 -0.003 0.000 2.097 33 K HA -0.039 4.281 4.320 -0.000 0.000 0.206 33 K C 0.297 176.898 176.600 0.001 0.000 1.049 33 K CA 1.205 57.491 56.287 -0.002 0.000 0.933 33 K CB -0.911 31.588 32.500 -0.002 0.000 0.717 33 K HN 0.513 nan 8.250 nan 0.000 0.442 34 L N 2.770 123.994 121.223 0.002 0.000 2.795 34 L HA -0.150 4.190 4.340 -0.000 0.000 0.290 34 L C 0.699 177.573 176.870 0.007 0.000 1.206 34 L CA 0.897 55.740 54.840 0.005 0.000 0.919 34 L CB -0.309 41.754 42.059 0.005 0.000 1.227 34 L HN 0.350 nan 8.230 nan 0.000 0.483 35 E N 2.627 122.834 120.200 0.011 0.000 3.313 35 E HA 0.197 4.547 4.350 -0.000 0.000 0.164 35 E C 0.410 177.024 176.600 0.025 0.000 0.947 35 E CA -0.332 56.076 56.400 0.014 0.000 1.390 35 E CB 0.070 29.775 29.700 0.010 0.000 1.058 35 E HN 0.584 nan 8.360 nan 0.000 0.436 36 L N 0.855 122.095 121.223 0.028 0.000 1.863 36 L HA 0.052 4.392 4.340 -0.000 0.000 0.225 36 L C 1.852 178.754 176.870 0.053 0.000 1.098 36 L CA 1.473 56.337 54.840 0.040 0.000 0.814 36 L CB -0.333 41.748 42.059 0.037 0.000 0.888 36 L HN 0.275 nan 8.230 nan 0.000 0.431 37 R N -3.438 117.092 120.500 0.051 0.000 1.526 37 R HA -0.151 4.189 4.340 -0.000 0.000 0.115 37 R C 0.341 176.683 176.300 0.070 0.000 0.896 37 R CA 0.866 56.997 56.100 0.051 0.000 1.911 37 R CB -0.590 29.732 30.300 0.036 0.000 0.609 37 R HN 0.360 nan 8.270 nan 0.000 0.683 38 K N -3.476 116.987 120.400 0.104 0.000 7.243 38 K HA -0.063 4.257 4.320 -0.000 0.000 0.563 38 K C -0.279 176.431 176.600 0.183 0.000 1.334 38 K CA 0.681 57.045 56.287 0.127 0.000 1.013 38 K CB -1.205 31.361 32.500 0.111 0.000 1.458 38 K HN 0.177 nan 8.250 nan 0.000 0.794 39 Y N -1.206 119.061 120.300 -0.054 0.000 2.805 39 Y HA -0.354 4.196 4.550 -0.000 0.000 0.471 39 Y C -0.026 175.812 175.900 -0.102 0.000 1.367 39 Y CA 3.218 61.207 58.100 -0.186 0.000 2.344 39 Y CB -1.200 36.918 38.460 -0.571 0.000 0.975 39 Y HN 1.247 nan 8.280 nan 0.000 0.500 40 C N 1.391 120.583 119.300 -0.181 0.000 2.693 40 C HA 0.000 4.460 4.460 -0.000 0.000 0.296 40 C C -1.685 173.258 174.990 -0.078 0.000 0.793 40 C CA -0.711 58.239 59.018 -0.114 0.000 2.809 40 C CB -1.596 26.091 27.740 -0.088 0.000 1.583 40 C HN 0.700 nan 8.230 nan 0.000 0.407 41 P HA 0.390 nan 4.420 nan 0.000 0.333 41 P C 0.821 178.283 177.300 0.269 0.000 1.315 41 P CA 0.808 64.086 63.100 0.296 0.000 0.746 41 P CB 0.189 32.066 31.700 0.295 0.000 1.575 42 W N -1.628 119.684 121.300 0.020 0.000 3.127 42 W HA 0.340 5.000 4.660 -0.000 0.000 0.344 42 W C -0.507 176.006 176.519 -0.010 0.000 1.151 42 W CA -0.951 56.392 57.345 -0.002 0.000 1.765 42 W CB -1.615 27.838 29.460 -0.011 0.000 1.085 42 W HN -0.122 nan 8.180 nan 0.000 0.596 43 C N 3.406 122.844 119.300 0.230 0.000 2.534 43 C HA 0.544 5.004 4.460 -0.000 0.000 0.385 43 C C 1.109 176.102 174.990 0.005 0.000 1.264 43 C CA -0.011 59.006 59.018 -0.002 0.000 2.342 43 C CB -0.144 27.626 27.740 0.051 0.000 2.564 43 C HN 0.449 nan 8.230 nan 0.000 0.603 44 R N 1.043 121.516 120.500 -0.045 0.000 3.596 44 R HA -0.169 4.171 4.340 -0.000 0.000 0.573 44 R C -0.369 175.942 176.300 0.019 0.000 0.241 44 R CA 0.956 57.045 56.100 -0.018 0.000 1.773 44 R CB -0.201 30.091 30.300 -0.013 0.000 0.930 44 R HN 0.667 nan 8.270 nan 0.000 0.597 45 K N 1.958 122.393 120.400 0.058 0.000 2.847 45 K HA 0.138 4.458 4.320 -0.000 0.000 0.213 45 K C 0.235 176.975 176.600 0.234 0.000 1.174 45 K CA 0.870 57.216 56.287 0.098 0.000 1.095 45 K CB 0.128 32.670 32.500 0.070 0.000 1.581 45 K HN 0.846 nan 8.250 nan 0.000 0.514 46 H N -1.266 117.810 119.070 0.009 0.000 4.654 46 H HA -0.295 4.261 4.556 -0.000 0.000 0.080 46 H C 0.091 175.437 175.328 0.030 0.000 0.624 46 H CA 1.693 57.740 56.048 -0.000 0.000 0.923 46 H CB -1.747 27.997 29.762 -0.030 0.000 0.408 46 H HN 0.412 nan 8.280 nan 0.000 0.810 47 T N -0.273 113.841 114.554 -0.734 0.000 0.541 47 T HA -0.240 4.110 4.350 -0.000 0.000 0.774 47 T C 1.324 175.741 174.700 -0.471 0.000 0.992 47 T CA 3.121 64.894 62.100 -0.546 0.000 4.077 47 T CB -1.410 67.353 68.868 -0.174 0.000 2.303 47 T HN 1.424 nan 8.240 nan 0.000 0.398 48 V N 0.795 120.598 119.914 -0.185 0.000 2.251 48 V HA 0.197 4.317 4.120 -0.000 0.000 0.233 48 V C 1.707 177.889 176.094 0.148 0.000 1.041 48 V CA 3.413 65.694 62.300 -0.031 0.000 1.000 48 V CB -0.647 31.182 31.823 0.009 0.000 0.643 48 V HN 1.528 nan 8.190 nan 0.000 0.460 49 H N -1.491 117.584 119.070 0.010 0.000 3.720 49 H HA -0.039 4.517 4.556 -0.000 0.000 0.115 49 H C 1.434 176.803 175.328 0.070 0.000 0.631 49 H CA 1.401 57.492 56.048 0.072 0.000 0.729 49 H CB -0.851 28.999 29.762 0.148 0.000 0.369 49 H HN 0.564 nan 8.280 nan 0.000 0.635 50 R N -0.888 119.776 120.500 0.273 0.000 1.168 50 R HA -0.176 4.164 4.340 -0.000 0.000 0.006 50 R C 0.286 176.691 176.300 0.175 0.000 0.962 50 R CA 1.651 57.844 56.100 0.155 0.000 1.989 50 R CB -1.361 28.992 30.300 0.089 0.000 0.110 50 R HN 0.586 nan 8.270 nan 0.000 0.733 51 E N -0.985 119.331 120.200 0.193 0.000 3.429 51 E HA -0.157 4.193 4.350 -0.000 0.000 0.156 51 E C 0.723 177.372 176.600 0.081 0.000 0.843 51 E CA 1.127 57.616 56.400 0.149 0.000 2.749 51 E CB -1.269 28.480 29.700 0.081 0.000 1.439 51 E HN 0.307 nan 8.360 nan 0.000 0.645 52 V N 1.670 121.612 119.914 0.047 0.000 0.747 52 V HA -0.380 3.740 4.120 -0.000 0.000 0.093 52 V C 0.973 177.074 176.094 0.011 0.000 0.780 52 V CA 3.623 65.936 62.300 0.023 0.000 3.076 52 V CB -1.852 29.983 31.823 0.020 0.000 0.223 52 V HN 1.070 nan 8.190 nan 0.000 0.106 53 K N -0.617 119.784 120.400 0.002 0.000 5.891 53 K HA -0.196 4.124 4.320 -0.000 0.000 0.634 53 K C -1.132 175.445 176.600 -0.038 0.000 1.783 53 K CA 1.091 57.366 56.287 -0.021 0.000 1.472 53 K CB -0.699 31.787 32.500 -0.024 0.000 1.821 53 K HN 0.870 nan 8.250 nan 0.000 0.303 54 I N 0.000 120.546 120.570 -0.040 0.000 2.984 54 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 54 I CA 0.000 61.274 61.300 -0.043 0.000 1.566 54 I CB 0.000 37.982 38.000 -0.030 0.000 1.214 54 I HN 0.000 nan 8.210 nan 0.000 0.494