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 3d5d_1_5 DATA FIRST_RESID 2 DATA SEQUENCE AKHPVPKKKT SKARRDARRS HHALTPPILV PCPECKAMKP PHTVCPECGY DATA SEQUENCE YA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.554 177.584 -0.049 0.000 1.274 2 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 2 A CB 0.000 18.987 19.000 -0.021 0.000 0.831 3 K N -0.237 120.139 120.400 -0.041 0.000 2.646 3 K HA 0.598 4.918 4.320 0.000 0.000 0.270 3 K C 0.994 177.542 176.600 -0.087 0.000 1.026 3 K CA -0.074 56.155 56.287 -0.097 0.000 1.043 3 K CB -0.254 32.247 32.500 0.003 0.000 1.383 3 K HN 0.331 nan 8.250 nan 0.000 0.513 4 H N 0.396 119.466 119.070 0.001 0.000 2.297 4 H HA -0.119 4.437 4.556 0.000 0.000 0.289 4 H C -1.292 174.036 175.328 0.001 0.000 1.105 4 H CA 1.570 57.619 56.048 0.001 0.000 1.219 4 H CB -1.680 28.082 29.762 0.000 0.000 1.351 4 H HN 0.427 nan 8.280 nan 0.000 0.481 5 P HA 0.047 nan 4.420 nan 0.000 0.263 5 P C -0.902 176.422 177.300 0.040 0.000 1.276 5 P CA 0.562 63.704 63.100 0.070 0.000 0.986 5 P CB 0.455 32.189 31.700 0.057 0.000 1.105 6 V N 6.071 126.004 119.914 0.032 0.000 2.623 6 V HA 0.295 4.415 4.120 0.000 0.000 0.304 6 V C -2.081 174.023 176.094 0.016 0.000 1.054 6 V CA -1.673 60.637 62.300 0.017 0.000 0.882 6 V CB 1.839 33.666 31.823 0.007 0.000 1.002 6 V HN 0.379 nan 8.190 nan 0.000 0.424 7 P HA 0.259 nan 4.420 nan 0.000 0.268 7 P C 0.346 177.652 177.300 0.010 0.000 1.205 7 P CA -0.322 62.785 63.100 0.011 0.000 0.771 7 P CB 1.034 32.741 31.700 0.010 0.000 0.858 8 K N 1.868 122.274 120.400 0.010 0.000 2.067 8 K HA 0.071 4.391 4.320 0.000 0.000 0.203 8 K C 0.348 176.952 176.600 0.007 0.000 1.048 8 K CA 1.452 57.744 56.287 0.008 0.000 0.954 8 K CB 0.284 32.789 32.500 0.009 0.000 0.737 8 K HN 0.212 nan 8.250 nan 0.000 0.444 9 K N 0.647 121.051 120.400 0.007 0.000 2.385 9 K HA 0.184 4.504 4.320 0.000 0.000 0.248 9 K C -1.211 175.393 176.600 0.007 0.000 0.955 9 K CA -0.786 55.505 56.287 0.006 0.000 0.816 9 K CB 1.661 34.164 32.500 0.006 0.000 1.250 9 K HN -0.032 nan 8.250 nan 0.000 0.434 10 K N 2.225 122.628 120.400 0.006 0.000 2.315 10 K HA 0.005 4.325 4.320 0.000 0.000 0.281 10 K C -0.318 176.287 176.600 0.007 0.000 1.086 10 K CA 0.153 56.444 56.287 0.006 0.000 1.042 10 K CB -0.193 32.310 32.500 0.005 0.000 0.949 10 K HN 0.640 nan 8.250 nan 0.000 0.450 11 T N 2.005 116.565 114.554 0.009 0.000 2.656 11 T HA -0.069 4.281 4.350 0.000 0.000 0.263 11 T C 0.341 175.046 174.700 0.009 0.000 1.017 11 T CA -0.120 61.987 62.100 0.011 0.000 1.216 11 T CB -0.146 68.730 68.868 0.014 0.000 0.989 11 T HN 0.589 nan 8.240 nan 0.000 0.507 12 S N 3.056 118.761 115.700 0.008 0.000 2.593 12 S HA -0.007 4.463 4.470 0.000 0.000 0.300 12 S C 1.382 175.986 174.600 0.007 0.000 1.267 12 S CA -0.227 57.977 58.200 0.007 0.000 1.065 12 S CB 0.403 63.607 63.200 0.006 0.000 0.807 12 S HN 0.949 nan 8.310 nan 0.000 0.499 13 K N 2.057 122.460 120.400 0.005 0.000 2.362 13 K HA -0.144 4.176 4.320 0.000 0.000 0.202 13 K C 1.876 178.478 176.600 0.004 0.000 1.045 13 K CA 1.364 57.653 56.287 0.004 0.000 0.936 13 K CB -0.626 31.875 32.500 0.002 0.000 0.747 13 K HN 0.662 nan 8.250 nan 0.000 0.467 14 A N 2.147 124.969 122.820 0.004 0.000 1.897 14 A HA -0.097 4.223 4.320 0.000 0.000 0.215 14 A C 2.270 179.858 177.584 0.007 0.000 1.181 14 A CA 1.204 53.243 52.037 0.004 0.000 0.620 14 A CB -0.476 18.526 19.000 0.003 0.000 0.821 14 A HN 0.398 nan 8.150 nan 0.000 0.443 15 R N -0.205 120.301 120.500 0.010 0.000 2.092 15 R HA -0.127 4.213 4.340 0.000 0.000 0.231 15 R C 2.385 178.696 176.300 0.020 0.000 1.119 15 R CA 1.434 57.542 56.100 0.014 0.000 0.970 15 R CB -0.326 29.983 30.300 0.015 0.000 0.864 15 R HN 0.560 nan 8.270 nan 0.000 0.440 16 R N 0.689 121.200 120.500 0.018 0.000 2.132 16 R HA -0.204 4.136 4.340 0.000 0.000 0.233 16 R C 1.390 177.707 176.300 0.028 0.000 1.125 16 R CA 2.494 58.609 56.100 0.024 0.000 0.914 16 R CB -0.517 29.793 30.300 0.017 0.000 0.845 16 R HN 0.248 nan 8.270 nan 0.000 0.431 17 D N 0.322 120.731 120.400 0.016 0.000 2.116 17 D HA -0.195 4.445 4.640 0.000 0.000 0.193 17 D C 1.840 178.149 176.300 0.014 0.000 0.998 17 D CA 1.723 55.729 54.000 0.010 0.000 0.836 17 D CB -0.550 40.249 40.800 -0.002 0.000 0.951 17 D HN 0.498 nan 8.370 nan 0.000 0.449 18 A N 1.160 123.987 122.820 0.012 0.000 1.892 18 A HA -0.275 4.045 4.320 0.000 0.000 0.218 18 A C 2.184 179.784 177.584 0.027 0.000 1.188 18 A CA 2.124 54.166 52.037 0.008 0.000 0.631 18 A CB -0.686 18.320 19.000 0.011 0.000 0.822 18 A HN 0.197 nan 8.150 nan 0.000 0.447 19 R N -0.033 120.495 120.500 0.048 0.000 2.094 19 R HA -0.165 4.175 4.340 0.000 0.000 0.239 19 R C 1.497 177.864 176.300 0.112 0.000 1.137 19 R CA 1.885 58.031 56.100 0.076 0.000 0.943 19 R CB -0.276 30.065 30.300 0.067 0.000 0.850 19 R HN 0.486 nan 8.270 nan 0.000 0.433 20 R N 0.624 121.194 120.500 0.117 0.000 2.526 20 R HA 0.013 4.353 4.340 0.000 0.000 0.223 20 R C 1.831 178.210 176.300 0.132 0.000 1.250 20 R CA 0.276 56.493 56.100 0.196 0.000 1.227 20 R CB -0.043 30.352 30.300 0.157 0.000 1.109 20 R HN 0.224 nan 8.270 nan 0.000 0.499 21 S N 0.964 116.687 115.700 0.039 0.000 2.363 21 S HA -0.216 4.254 4.470 0.000 0.000 0.218 21 S C 1.269 175.783 174.600 -0.143 0.000 1.035 21 S CA 1.396 59.517 58.200 -0.132 0.000 1.043 21 S CB -0.044 62.944 63.200 -0.352 0.000 0.986 21 S HN 0.567 nan 8.310 nan 0.000 0.423 22 H N -0.559 118.541 119.070 0.049 0.000 2.556 22 H HA 0.184 4.740 4.556 0.000 0.000 0.268 22 H C 1.697 177.064 175.328 0.066 0.000 0.996 22 H CA 0.821 56.891 56.048 0.037 0.000 1.157 22 H CB -0.341 29.425 29.762 0.006 0.000 1.355 22 H HN 0.428 nan 8.280 nan 0.000 0.597 23 H N 1.238 120.361 119.070 0.088 0.000 2.491 23 H HA 0.169 4.725 4.556 0.000 0.000 0.290 23 H C 0.927 176.276 175.328 0.035 0.000 1.050 23 H CA 0.584 56.666 56.048 0.057 0.000 1.309 23 H CB -0.346 29.438 29.762 0.037 0.000 1.392 23 H HN 0.434 nan 8.280 nan 0.000 0.554 24 A N 0.810 123.736 122.820 0.177 0.000 2.547 24 A HA 0.179 4.500 4.320 0.000 0.000 0.233 24 A C 0.709 178.350 177.584 0.096 0.000 1.067 24 A CA -0.182 51.911 52.037 0.094 0.000 0.763 24 A CB 0.017 19.044 19.000 0.045 0.000 1.007 24 A HN 0.384 nan 8.150 nan 0.000 0.506 25 L N 0.072 121.334 121.223 0.064 0.000 2.505 25 L HA 0.484 4.824 4.340 0.000 0.000 0.226 25 L C 0.820 177.714 176.870 0.040 0.000 1.211 25 L CA 0.112 54.985 54.840 0.054 0.000 0.828 25 L CB 0.801 42.883 42.059 0.038 0.000 1.331 25 L HN 0.904 nan 8.230 nan 0.000 0.513 26 T N -1.555 113.019 114.554 0.032 0.000 3.031 26 T HA 0.434 4.784 4.350 0.000 0.000 0.305 26 T C -2.435 172.277 174.700 0.020 0.000 0.985 26 T CA -1.443 60.673 62.100 0.025 0.000 1.008 26 T CB 1.010 69.893 68.868 0.026 0.000 1.005 26 T HN 0.325 nan 8.240 nan 0.000 0.444 27 P HA 0.205 nan 4.420 nan 0.000 0.264 27 P C -2.008 175.300 177.300 0.013 0.000 1.179 27 P CA -0.680 62.427 63.100 0.013 0.000 0.763 27 P CB -0.261 31.445 31.700 0.011 0.000 0.806 28 P HA 0.177 nan 4.420 nan 0.000 0.272 28 P C -0.309 176.998 177.300 0.012 0.000 1.254 28 P CA -0.022 63.084 63.100 0.011 0.000 0.795 28 P CB 0.566 32.271 31.700 0.008 0.000 1.022 29 I N 0.899 121.477 120.570 0.014 0.000 2.389 29 I HA 0.399 4.569 4.170 0.000 0.000 0.288 29 I C 0.272 176.398 176.117 0.014 0.000 0.999 29 I CA -0.528 60.782 61.300 0.017 0.000 1.129 29 I CB 0.758 38.773 38.000 0.024 0.000 1.288 29 I HN 0.270 nan 8.210 nan 0.000 0.444 30 L N 6.596 127.826 121.223 0.011 0.000 2.393 30 L HA 0.818 5.158 4.340 0.000 0.000 0.260 30 L C -0.604 176.269 176.870 0.005 0.000 1.002 30 L CA -1.055 53.789 54.840 0.006 0.000 0.818 30 L CB 2.571 44.632 42.059 0.003 0.000 1.369 30 L HN 0.391 nan 8.230 nan 0.000 0.412 31 V N -1.061 118.853 119.914 -0.000 0.000 3.049 31 V HA 0.683 4.803 4.120 0.000 0.000 0.309 31 V C -2.830 173.264 176.094 0.001 0.000 1.148 31 V CA -2.474 59.826 62.300 -0.000 0.000 0.990 31 V CB 1.864 33.683 31.823 -0.007 0.000 1.039 31 V HN 0.470 nan 8.190 nan 0.000 0.430 32 P HA 0.317 nan 4.420 nan 0.000 0.268 32 P C -0.296 177.015 177.300 0.019 0.000 1.208 32 P CA -0.026 63.081 63.100 0.011 0.000 0.777 32 P CB 0.215 31.922 31.700 0.012 0.000 0.875 33 C N 1.123 120.440 119.300 0.028 0.000 2.562 33 C HA 0.579 5.039 4.460 0.000 0.000 0.332 33 C C -1.132 173.898 174.990 0.067 0.000 1.201 33 C CA -2.224 56.825 59.018 0.051 0.000 1.803 33 C CB 1.314 29.084 27.740 0.049 0.000 2.328 33 C HN 0.436 nan 8.230 nan 0.000 0.500 34 P HA -0.114 nan 4.420 nan 0.000 0.216 34 P C 0.815 178.162 177.300 0.079 0.000 1.150 34 P CA 1.716 64.875 63.100 0.097 0.000 0.837 34 P CB 0.391 32.190 31.700 0.166 0.000 0.786 35 E N -0.278 119.980 120.200 0.097 0.000 2.179 35 E HA -0.012 4.338 4.350 0.000 0.000 0.236 35 E C 1.411 178.040 176.600 0.047 0.000 0.843 35 E CA 0.245 56.690 56.400 0.074 0.000 1.245 35 E CB -1.350 28.402 29.700 0.088 0.000 1.113 35 E HN 0.118 nan 8.360 nan 0.000 0.548 36 C N 0.433 119.758 119.300 0.042 0.000 2.757 36 C HA 0.161 4.621 4.460 0.000 0.000 0.303 36 C C 1.735 176.740 174.990 0.025 0.000 1.745 36 C CA -0.131 58.904 59.018 0.028 0.000 2.052 36 C CB 0.042 27.797 27.740 0.024 0.000 1.970 36 C HN 0.513 nan 8.230 nan 0.000 0.586 37 K N 0.344 120.754 120.400 0.018 0.000 2.393 37 K HA 0.241 4.561 4.320 0.000 0.000 0.193 37 K C 0.699 177.307 176.600 0.013 0.000 1.026 37 K CA 0.438 56.734 56.287 0.015 0.000 1.064 37 K CB -0.266 32.240 32.500 0.011 0.000 0.833 37 K HN 0.745 nan 8.250 nan 0.000 0.521 38 A N 1.598 124.425 122.820 0.013 0.000 2.586 38 A HA 0.031 4.351 4.320 0.000 0.000 0.231 38 A C 0.188 177.776 177.584 0.007 0.000 1.055 38 A CA 0.347 52.389 52.037 0.009 0.000 0.756 38 A CB 0.065 19.070 19.000 0.008 0.000 0.988 38 A HN 0.272 nan 8.150 nan 0.000 0.509 39 M N 2.747 122.349 119.600 0.003 0.000 2.206 39 M HA 0.234 4.714 4.480 0.000 0.000 0.353 39 M C -0.103 176.194 176.300 -0.006 0.000 1.242 39 M CA 0.215 55.515 55.300 0.001 0.000 1.179 39 M CB -0.076 32.525 32.600 0.002 0.000 1.374 39 M HN 0.557 nan 8.290 nan 0.000 0.427 40 K N 4.149 124.543 120.400 -0.010 0.000 2.185 40 K HA 0.395 4.716 4.320 0.000 0.000 0.271 40 K C -2.203 174.384 176.600 -0.022 0.000 1.013 40 K CA -1.491 54.781 56.287 -0.025 0.000 0.943 40 K CB 0.372 32.846 32.500 -0.043 0.000 0.998 40 K HN 0.337 nan 8.250 nan 0.000 0.468 41 P HA 0.057 nan 4.420 nan 0.000 0.268 41 P C -2.566 174.730 177.300 -0.005 0.000 1.205 41 P CA -1.243 61.852 63.100 -0.008 0.000 0.771 41 P CB -0.228 31.466 31.700 -0.009 0.000 0.858 42 P HA -0.079 nan 4.420 nan 0.000 0.264 42 P C -0.005 177.370 177.300 0.125 0.000 1.183 42 P CA 0.823 63.946 63.100 0.037 0.000 0.763 42 P CB -0.353 31.439 31.700 0.154 0.000 0.807 43 H N -0.614 118.441 119.070 -0.025 0.000 2.750 43 H HA -0.110 4.446 4.556 0.000 0.000 0.327 43 H C -0.543 174.728 175.328 -0.096 0.000 1.199 43 H CA 0.838 56.864 56.048 -0.037 0.000 1.149 43 H CB -2.206 27.546 29.762 -0.017 0.000 1.543 43 H HN 0.403 nan 8.280 nan 0.000 0.427 44 T N -0.610 113.880 114.554 -0.107 0.000 2.885 44 T HA 0.408 4.758 4.350 0.000 0.000 0.322 44 T C 0.854 175.328 174.700 -0.377 0.000 1.387 44 T CA -0.337 61.650 62.100 -0.190 0.000 1.041 44 T CB 2.694 71.503 68.868 -0.098 0.000 1.287 44 T HN 0.089 nan 8.240 nan 0.000 0.491 45 V N 0.212 119.869 119.914 -0.429 0.000 3.906 45 V HA 0.703 4.823 4.120 0.000 0.000 0.265 45 V C 0.640 176.602 176.094 -0.220 0.000 0.910 45 V CA -0.497 61.524 62.300 -0.466 0.000 0.858 45 V CB 0.834 32.439 31.823 -0.363 0.000 1.199 45 V HN 1.165 nan 8.190 nan 0.000 0.390 46 C N 0.932 120.150 119.300 -0.137 0.000 3.254 46 C HA 0.490 4.950 4.460 0.000 0.000 0.405 46 C C -3.008 171.961 174.990 -0.036 0.000 1.027 46 C CA -0.978 57.998 59.018 -0.070 0.000 1.192 46 C CB 1.323 29.032 27.740 -0.052 0.000 1.567 46 C HN 0.818 nan 8.230 nan 0.000 0.582 47 P HA 0.222 nan 4.420 nan 0.000 0.269 47 P C -0.042 177.257 177.300 -0.002 0.000 1.209 47 P CA 1.102 64.195 63.100 -0.011 0.000 0.776 47 P CB 0.633 32.326 31.700 -0.011 0.000 0.876 48 E N 0.295 120.498 120.200 0.005 0.000 2.586 48 E HA -0.234 4.116 4.350 0.000 0.000 0.259 48 E C -0.428 176.182 176.600 0.016 0.000 1.107 48 E CA 1.083 57.489 56.400 0.010 0.000 0.754 48 E CB -1.616 28.088 29.700 0.007 0.000 1.335 48 E HN 0.545 nan 8.360 nan 0.000 0.411 49 C N -2.904 116.409 119.300 0.022 0.000 3.284 49 C HA 0.721 5.181 4.460 0.000 0.000 0.460 49 C C 1.455 176.482 174.990 0.061 0.000 1.398 49 C CA 0.248 59.288 59.018 0.037 0.000 2.314 49 C CB 0.293 28.050 27.740 0.028 0.000 2.865 49 C HN 1.040 nan 8.230 nan 0.000 0.490 50 G N 0.020 108.856 108.800 0.060 0.000 2.512 50 G HA2 0.117 4.077 3.960 0.000 0.000 0.210 50 G HA3 0.117 4.077 3.960 0.000 0.000 0.210 50 G C -1.096 173.920 174.900 0.194 0.000 1.295 50 G CA 0.372 45.531 45.100 0.098 0.000 0.934 50 G HN 0.822 nan 8.290 nan 0.000 0.554 51 Y N -1.505 118.800 120.300 0.008 0.000 2.963 51 Y HA 0.614 5.164 4.550 0.000 0.000 0.322 51 Y C -1.087 174.845 175.900 0.054 0.000 1.553 51 Y CA -0.822 57.253 58.100 -0.042 0.000 1.098 51 Y CB 0.567 38.929 38.460 -0.164 0.000 2.098 51 Y HN 1.556 nan 8.280 nan 0.000 0.413 52 Y N 0.110 120.168 120.300 -0.404 0.000 2.513 52 Y HA 0.801 5.351 4.550 0.000 0.000 0.340 52 Y C -0.164 175.542 175.900 -0.323 0.000 1.055 52 Y CA -1.475 56.440 58.100 -0.309 0.000 1.020 52 Y CB 1.008 39.291 38.460 -0.295 0.000 1.301 52 Y HN 1.366 nan 8.280 nan 0.000 0.453 53 A N 0.000 122.822 122.820 0.003 0.000 2.254 53 A HA 0.000 4.320 4.320 0.000 0.000 0.244 53 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 53 A CB 0.000 19.025 19.000 0.042 0.000 0.831 53 A HN 0.000 nan 8.150 nan 0.000 0.486