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 3d5b_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 -0.050 0.000 1.274 2 A CA 0.000 52.022 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 -0.233 120.141 120.400 -0.042 0.000 2.646 3 K HA 0.597 4.917 4.320 -0.000 0.000 0.270 3 K C 0.994 177.541 176.600 -0.089 0.000 1.026 3 K CA -0.072 56.155 56.287 -0.099 0.000 1.043 3 K CB -0.256 32.243 32.500 -0.002 0.000 1.383 3 K HN 0.332 nan 8.250 nan 0.000 0.513 4 H N 0.394 119.464 119.070 0.001 0.000 2.297 4 H HA -0.120 4.436 4.556 -0.000 0.000 0.289 4 H C -1.290 174.039 175.328 0.001 0.000 1.105 4 H CA 1.572 57.620 56.048 0.001 0.000 1.219 4 H CB -1.678 28.085 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 -0.902 176.421 177.300 0.040 0.000 1.276 5 P CA 0.560 63.702 63.100 0.070 0.000 0.986 5 P CB 0.460 32.195 31.700 0.057 0.000 1.105 6 V N 6.087 126.020 119.914 0.032 0.000 2.623 6 V HA 0.293 4.413 4.120 -0.000 0.000 0.304 6 V C -2.079 174.024 176.094 0.016 0.000 1.054 6 V CA -1.677 60.633 62.300 0.017 0.000 0.882 6 V CB 1.831 33.658 31.823 0.007 0.000 1.002 6 V HN 0.380 nan 8.190 nan 0.000 0.424 7 P HA 0.251 nan 4.420 nan 0.000 0.268 7 P C 0.356 177.662 177.300 0.010 0.000 1.205 7 P CA -0.311 62.795 63.100 0.012 0.000 0.771 7 P CB 1.023 32.729 31.700 0.010 0.000 0.858 8 K N 1.928 122.334 120.400 0.010 0.000 2.044 8 K HA 0.065 4.385 4.320 -0.000 0.000 0.204 8 K C 0.354 176.958 176.600 0.007 0.000 1.045 8 K CA 1.465 57.757 56.287 0.008 0.000 0.951 8 K CB 0.278 32.783 32.500 0.009 0.000 0.738 8 K HN 0.216 nan 8.250 nan 0.000 0.443 9 K N 0.643 121.047 120.400 0.007 0.000 2.385 9 K HA 0.183 4.503 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 1.662 34.166 32.500 0.006 0.000 1.250 9 K HN -0.031 nan 8.250 nan 0.000 0.434 10 K N 2.230 122.634 120.400 0.006 0.000 2.315 10 K HA 0.005 4.325 4.320 -0.000 0.000 0.281 10 K C -0.318 176.286 176.600 0.007 0.000 1.086 10 K CA 0.153 56.444 56.287 0.006 0.000 1.042 10 K CB -0.187 32.316 32.500 0.005 0.000 0.949 10 K HN 0.640 nan 8.250 nan 0.000 0.450 11 T N 2.000 116.559 114.554 0.009 0.000 2.704 11 T HA -0.068 4.282 4.350 -0.000 0.000 0.271 11 T C 0.343 175.049 174.700 0.009 0.000 1.000 11 T CA -0.131 61.975 62.100 0.011 0.000 1.216 11 T CB -0.126 68.750 68.868 0.014 0.000 0.961 11 T HN 0.589 nan 8.240 nan 0.000 0.515 12 S N 3.041 118.746 115.700 0.008 0.000 2.573 12 S HA -0.005 4.465 4.470 -0.000 0.000 0.297 12 S C 1.375 175.980 174.600 0.007 0.000 1.280 12 S CA -0.233 57.971 58.200 0.007 0.000 1.061 12 S CB 0.403 63.607 63.200 0.006 0.000 0.812 12 S HN 0.948 nan 8.310 nan 0.000 0.500 13 K N 2.014 122.417 120.400 0.005 0.000 2.362 13 K HA -0.137 4.183 4.320 -0.000 0.000 0.202 13 K C 1.868 178.470 176.600 0.004 0.000 1.045 13 K CA 1.348 57.638 56.287 0.004 0.000 0.936 13 K CB -0.613 31.888 32.500 0.002 0.000 0.747 13 K HN 0.661 nan 8.250 nan 0.000 0.467 14 A N 2.135 124.957 122.820 0.004 0.000 1.897 14 A HA -0.092 4.228 4.320 -0.000 0.000 0.215 14 A C 2.266 179.854 177.584 0.007 0.000 1.181 14 A CA 1.177 53.217 52.037 0.004 0.000 0.620 14 A CB -0.466 18.535 19.000 0.003 0.000 0.821 14 A HN 0.396 nan 8.150 nan 0.000 0.443 15 R N -0.201 120.305 120.500 0.010 0.000 2.092 15 R HA -0.123 4.217 4.340 -0.000 0.000 0.231 15 R C 2.381 178.693 176.300 0.020 0.000 1.119 15 R CA 1.416 57.524 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 0.558 nan 8.270 nan 0.000 0.440 16 R N 0.701 121.212 120.500 0.018 0.000 2.132 16 R HA -0.206 4.134 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 2.505 58.620 56.100 0.024 0.000 0.914 16 R CB -0.526 29.784 30.300 0.018 0.000 0.845 16 R HN 0.249 nan 8.270 nan 0.000 0.431 17 D N 0.311 120.721 120.400 0.016 0.000 2.116 17 D HA -0.197 4.443 4.640 -0.000 0.000 0.193 17 D C 1.841 178.149 176.300 0.014 0.000 0.998 17 D CA 1.727 55.733 54.000 0.010 0.000 0.836 17 D CB -0.558 40.241 40.800 -0.002 0.000 0.951 17 D HN 0.500 nan 8.370 nan 0.000 0.449 18 A N 1.164 123.991 122.820 0.012 0.000 1.892 18 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 18 A C 2.183 179.784 177.584 0.028 0.000 1.188 18 A CA 2.141 54.183 52.037 0.008 0.000 0.631 18 A CB -0.692 18.314 19.000 0.011 0.000 0.822 18 A HN 0.199 nan 8.150 nan 0.000 0.447 19 R N -0.036 120.493 120.500 0.048 0.000 2.094 19 R HA -0.167 4.173 4.340 -0.000 0.000 0.239 19 R C 1.505 177.872 176.300 0.112 0.000 1.137 19 R CA 1.895 58.040 56.100 0.076 0.000 0.943 19 R CB -0.277 30.064 30.300 0.067 0.000 0.850 19 R HN 0.487 nan 8.270 nan 0.000 0.433 20 R N 0.619 121.190 120.500 0.118 0.000 2.526 20 R HA 0.013 4.353 4.340 -0.000 0.000 0.223 20 R C 1.837 178.217 176.300 0.133 0.000 1.250 20 R CA 0.283 56.501 56.100 0.196 0.000 1.227 20 R CB -0.043 30.351 30.300 0.157 0.000 1.109 20 R HN 0.225 nan 8.270 nan 0.000 0.499 21 S N 0.956 116.680 115.700 0.040 0.000 2.354 21 S HA -0.216 4.254 4.470 -0.000 0.000 0.219 21 S C 1.266 175.782 174.600 -0.141 0.000 1.035 21 S CA 1.396 59.518 58.200 -0.130 0.000 1.037 21 S CB -0.043 62.948 63.200 -0.347 0.000 0.956 21 S HN 0.566 nan 8.310 nan 0.000 0.428 22 H N -0.570 118.530 119.070 0.049 0.000 2.556 22 H HA 0.191 4.747 4.556 -0.000 0.000 0.268 22 H C 1.690 177.057 175.328 0.066 0.000 0.996 22 H CA 0.803 56.873 56.048 0.037 0.000 1.157 22 H CB -0.337 29.428 29.762 0.006 0.000 1.355 22 H HN 0.427 nan 8.280 nan 0.000 0.597 23 H N 1.243 120.366 119.070 0.089 0.000 2.491 23 H HA 0.169 4.725 4.556 -0.000 0.000 0.290 23 H C 0.920 176.269 175.328 0.035 0.000 1.050 23 H CA 0.583 56.665 56.048 0.057 0.000 1.309 23 H CB -0.344 29.440 29.762 0.037 0.000 1.392 23 H HN 0.434 nan 8.280 nan 0.000 0.554 24 A N 0.816 123.742 122.820 0.177 0.000 2.547 24 A HA 0.179 4.499 4.320 -0.000 0.000 0.233 24 A C 0.707 178.349 177.584 0.096 0.000 1.067 24 A CA -0.181 51.912 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 0.102 121.363 121.223 0.064 0.000 2.540 25 L HA 0.481 4.821 4.340 -0.000 0.000 0.215 25 L C 0.825 177.719 176.870 0.040 0.000 1.204 25 L CA 0.110 54.983 54.840 0.054 0.000 0.841 25 L CB 0.793 42.875 42.059 0.038 0.000 1.420 25 L HN 0.903 nan 8.230 nan 0.000 0.519 26 T N -1.548 113.026 114.554 0.032 0.000 3.031 26 T HA 0.435 4.785 4.350 -0.000 0.000 0.305 26 T C -2.430 172.281 174.700 0.020 0.000 0.985 26 T CA -1.446 60.669 62.100 0.025 0.000 1.008 26 T CB 1.006 69.889 68.868 0.026 0.000 1.005 26 T HN 0.326 nan 8.240 nan 0.000 0.444 27 P HA 0.204 nan 4.420 nan 0.000 0.264 27 P C -2.003 175.305 177.300 0.013 0.000 1.179 27 P CA -0.681 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 0.175 nan 4.420 nan 0.000 0.272 28 P C -0.307 177.000 177.300 0.012 0.000 1.248 28 P CA -0.019 63.088 63.100 0.011 0.000 0.799 28 P CB 0.562 32.266 31.700 0.008 0.000 0.997 29 I N 0.895 121.473 120.570 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 -0.530 60.780 61.300 0.017 0.000 1.129 29 I CB 0.755 38.770 38.000 0.024 0.000 1.288 29 I HN 0.270 nan 8.210 nan 0.000 0.444 30 L N 6.600 127.830 121.223 0.011 0.000 2.393 30 L HA 0.818 5.158 4.340 -0.000 0.000 0.260 30 L C -0.599 176.274 176.870 0.004 0.000 1.002 30 L CA -1.054 53.789 54.840 0.006 0.000 0.818 30 L CB 2.566 44.627 42.059 0.003 0.000 1.369 30 L HN 0.391 nan 8.230 nan 0.000 0.412 31 V N -1.059 118.854 119.914 -0.000 0.000 3.114 31 V HA 0.684 4.804 4.120 -0.000 0.000 0.308 31 V C -2.830 173.265 176.094 0.001 0.000 1.168 31 V CA -2.483 59.816 62.300 -0.001 0.000 1.015 31 V CB 1.862 33.680 31.823 -0.008 0.000 1.050 31 V HN 0.470 nan 8.190 nan 0.000 0.433 32 P HA 0.316 nan 4.420 nan 0.000 0.268 32 P C -0.293 177.018 177.300 0.018 0.000 1.208 32 P CA -0.026 63.080 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 1.195 120.512 119.300 0.028 0.000 2.562 33 C HA 0.580 5.040 4.460 -0.000 0.000 0.332 33 C C -1.127 173.903 174.990 0.066 0.000 1.201 33 C CA -2.220 56.829 59.018 0.051 0.000 1.803 33 C CB 1.311 29.080 27.740 0.048 0.000 2.328 33 C HN 0.437 nan 8.230 nan 0.000 0.500 34 P HA -0.113 nan 4.420 nan 0.000 0.216 34 P C 0.815 178.163 177.300 0.079 0.000 1.150 34 P CA 1.714 64.872 63.100 0.097 0.000 0.837 34 P CB 0.387 32.187 31.700 0.167 0.000 0.786 35 E N -0.276 119.983 120.200 0.097 0.000 2.179 35 E HA -0.012 4.338 4.350 -0.000 0.000 0.236 35 E C 1.415 178.044 176.600 0.047 0.000 0.843 35 E CA 0.243 56.688 56.400 0.074 0.000 1.245 35 E CB -1.351 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 0.432 119.757 119.300 0.042 0.000 2.757 36 C HA 0.159 4.619 4.460 -0.000 0.000 0.303 36 C C 1.733 176.738 174.990 0.025 0.000 1.745 36 C CA -0.124 58.910 59.018 0.028 0.000 2.052 36 C CB 0.034 27.788 27.740 0.023 0.000 1.970 36 C HN 0.514 nan 8.230 nan 0.000 0.586 37 K N 0.337 120.748 120.400 0.018 0.000 2.393 37 K HA 0.243 4.563 4.320 -0.000 0.000 0.193 37 K C 0.694 177.302 176.600 0.013 0.000 1.026 37 K CA 0.432 56.728 56.287 0.015 0.000 1.064 37 K CB -0.266 32.241 32.500 0.011 0.000 0.833 37 K HN 0.744 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 0.032 4.352 4.320 -0.000 0.000 0.231 38 A C 0.189 177.777 177.584 0.007 0.000 1.055 38 A CA 0.346 52.388 52.037 0.008 0.000 0.756 38 A CB 0.065 19.070 19.000 0.008 0.000 0.988 38 A HN 0.273 nan 8.150 nan 0.000 0.509 39 M N 2.753 122.354 119.600 0.003 0.000 2.206 39 M HA 0.234 4.714 4.480 -0.000 0.000 0.353 39 M C -0.102 176.195 176.300 -0.006 0.000 1.242 39 M CA 0.216 55.517 55.300 0.000 0.000 1.179 39 M CB -0.075 32.526 32.600 0.001 0.000 1.374 39 M HN 0.558 nan 8.290 nan 0.000 0.427 40 K N 4.143 124.536 120.400 -0.011 0.000 2.185 40 K HA 0.397 4.717 4.320 -0.000 0.000 0.271 40 K C -2.203 174.383 176.600 -0.023 0.000 1.013 40 K CA -1.491 54.781 56.287 -0.026 0.000 0.943 40 K CB 0.377 32.851 32.500 -0.043 0.000 0.998 40 K HN 0.336 nan 8.250 nan 0.000 0.468 41 P HA 0.060 nan 4.420 nan 0.000 0.268 41 P C -2.567 174.729 177.300 -0.006 0.000 1.205 41 P CA -1.251 61.844 63.100 -0.008 0.000 0.771 41 P CB -0.221 31.473 31.700 -0.010 0.000 0.858 42 P HA -0.077 nan 4.420 nan 0.000 0.264 42 P C -0.007 177.367 177.300 0.123 0.000 1.183 42 P CA 0.816 63.937 63.100 0.035 0.000 0.763 42 P CB -0.348 31.443 31.700 0.152 0.000 0.807 43 H N -0.613 118.442 119.070 -0.025 0.000 2.750 43 H HA -0.111 4.445 4.556 -0.000 0.000 0.327 43 H C -0.542 174.729 175.328 -0.095 0.000 1.199 43 H CA 0.843 56.868 56.048 -0.037 0.000 1.149 43 H CB -2.203 27.549 29.762 -0.017 0.000 1.543 43 H HN 0.402 nan 8.280 nan 0.000 0.427 44 T N -0.622 113.868 114.554 -0.107 0.000 2.885 44 T HA 0.409 4.759 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 -0.341 61.646 62.100 -0.190 0.000 1.041 44 T CB 2.688 71.497 68.868 -0.099 0.000 1.287 44 T HN 0.088 nan 8.240 nan 0.000 0.491 45 V N 0.208 119.865 119.914 -0.428 0.000 3.906 45 V HA 0.702 4.822 4.120 -0.000 0.000 0.265 45 V C 0.635 176.597 176.094 -0.220 0.000 0.910 45 V CA -0.496 61.525 62.300 -0.465 0.000 0.858 45 V CB 0.839 32.445 31.823 -0.360 0.000 1.199 45 V HN 1.166 nan 8.190 nan 0.000 0.390 46 C N 0.961 120.178 119.300 -0.137 0.000 3.254 46 C HA 0.489 4.949 4.460 -0.000 0.000 0.405 46 C C -3.008 171.960 174.990 -0.036 0.000 1.027 46 C CA -0.983 57.993 59.018 -0.070 0.000 1.192 46 C CB 1.317 29.026 27.740 -0.052 0.000 1.567 46 C HN 0.816 nan 8.230 nan 0.000 0.582 47 P HA 0.221 nan 4.420 nan 0.000 0.269 47 P C -0.040 177.259 177.300 -0.002 0.000 1.209 47 P CA 1.106 64.199 63.100 -0.011 0.000 0.776 47 P CB 0.632 32.325 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 -0.233 4.117 4.350 -0.000 0.000 0.259 48 E C -0.429 176.181 176.600 0.016 0.000 1.107 48 E CA 1.079 57.485 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 -2.889 116.424 119.300 0.022 0.000 3.284 49 C HA 0.718 5.178 4.460 -0.000 0.000 0.460 49 C C 1.451 176.478 174.990 0.061 0.000 1.398 49 C CA 0.254 59.294 59.018 0.036 0.000 2.314 49 C CB 0.290 28.046 27.740 0.027 0.000 2.865 49 C HN 1.045 nan 8.230 nan 0.000 0.490 50 G N 0.025 108.861 108.800 0.060 0.000 2.512 50 G HA2 0.115 4.075 3.960 -0.000 0.000 0.210 50 G HA3 0.115 4.075 3.960 -0.000 0.000 0.210 50 G C -1.096 173.921 174.900 0.194 0.000 1.295 50 G CA 0.372 45.531 45.100 0.098 0.000 0.934 50 G HN 0.826 nan 8.290 nan 0.000 0.554 51 Y N -1.511 118.794 120.300 0.008 0.000 2.963 51 Y HA 0.615 5.165 4.550 -0.000 0.000 0.322 51 Y C -1.080 174.852 175.900 0.053 0.000 1.553 51 Y CA -0.819 57.256 58.100 -0.042 0.000 1.098 51 Y CB 0.574 38.935 38.460 -0.165 0.000 2.098 51 Y HN 1.561 nan 8.280 nan 0.000 0.413 52 Y N 0.106 120.165 120.300 -0.402 0.000 2.513 52 Y HA 0.800 5.350 4.550 -0.000 0.000 0.340 52 Y C -0.171 175.536 175.900 -0.322 0.000 1.055 52 Y CA -1.472 56.443 58.100 -0.308 0.000 1.020 52 Y CB 1.003 39.287 38.460 -0.294 0.000 1.301 52 Y HN 1.369 nan 8.280 nan 0.000 0.453 53 A N 0.000 122.822 122.820 0.004 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