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 3kit_1_5 DATA FIRST_RESID 2 DATA SEQUENCE AKHPVPKKKT SKARRDARRS HHALTPPTLV PCPECKAMKP PHTVCPECGY DATA SEQUENCE YAGRK 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 0.000 177.588 177.584 0.007 0.000 1.274 2 A CA 0.000 52.040 52.037 0.006 0.000 0.836 2 A CB 0.000 19.000 19.000 0.000 0.000 0.831 3 K N -1.375 119.037 120.400 0.021 0.000 2.263 3 K HA 0.701 5.021 4.320 0.000 0.000 0.249 3 K C 0.600 177.248 176.600 0.079 0.000 1.076 3 K CA -0.520 55.791 56.287 0.039 0.000 0.884 3 K CB 0.726 33.258 32.500 0.053 0.000 1.394 3 K HN 0.170 nan 8.250 nan 0.000 0.476 4 H N 0.077 119.148 119.070 0.001 0.000 2.524 4 H HA 0.055 4.611 4.556 0.000 0.000 0.301 4 H C -1.333 173.996 175.328 0.001 0.000 1.033 4 H CA 0.383 56.431 56.048 0.001 0.000 1.179 4 H CB -0.520 29.243 29.762 0.001 0.000 1.446 4 H HN 0.410 nan 8.280 nan 0.000 0.617 5 P HA 0.058 nan 4.420 nan 0.000 0.271 5 P C -1.451 175.873 177.300 0.040 0.000 1.216 5 P CA 0.370 63.487 63.100 0.028 0.000 0.776 5 P CB 1.431 33.123 31.700 -0.013 0.000 0.881 6 V N 4.011 123.942 119.914 0.027 0.000 2.971 6 V HA 0.374 4.494 4.120 0.000 0.000 0.309 6 V C -2.189 173.913 176.094 0.014 0.000 1.130 6 V CA -1.487 60.827 62.300 0.024 0.000 0.964 6 V CB 2.090 33.930 31.823 0.029 0.000 1.029 6 V HN 0.619 nan 8.190 nan 0.000 0.427 7 P HA 0.188 nan 4.420 nan 0.000 0.267 7 P C -0.028 177.277 177.300 0.008 0.000 1.209 7 P CA -0.189 62.916 63.100 0.008 0.000 0.763 7 P CB 1.185 32.890 31.700 0.008 0.000 0.816 8 K N 2.106 122.510 120.400 0.005 0.000 2.296 8 K HA 0.023 4.343 4.320 0.000 0.000 0.200 8 K C 0.432 177.035 176.600 0.005 0.000 1.048 8 K CA 1.058 57.348 56.287 0.005 0.000 0.966 8 K CB 0.246 32.748 32.500 0.003 0.000 0.754 8 K HN 0.266 nan 8.250 nan 0.000 0.466 9 K N 0.558 120.960 120.400 0.004 0.000 2.542 9 K HA 0.122 4.442 4.320 0.000 0.000 0.259 9 K C -1.518 175.084 176.600 0.003 0.000 0.932 9 K CA -0.746 55.543 56.287 0.003 0.000 0.820 9 K CB 1.743 34.244 32.500 0.002 0.000 1.345 9 K HN -0.034 nan 8.250 nan 0.000 0.432 10 K N 1.427 121.828 120.400 0.003 0.000 2.489 10 K HA 0.061 4.381 4.320 0.000 0.000 0.278 10 K C -0.570 176.030 176.600 0.001 0.000 1.000 10 K CA 0.454 56.742 56.287 0.002 0.000 1.012 10 K CB 0.376 32.877 32.500 0.002 0.000 0.903 10 K HN 0.443 nan 8.250 nan 0.000 0.485 11 T N 3.180 117.734 114.554 0.000 0.000 2.834 11 T HA 0.027 4.377 4.350 0.000 0.000 0.298 11 T C 0.138 174.836 174.700 -0.004 0.000 0.966 11 T CA -0.416 61.683 62.100 -0.002 0.000 1.141 11 T CB 0.673 69.540 68.868 -0.002 0.000 0.905 11 T HN 0.702 nan 8.240 nan 0.000 0.535 12 S N 3.059 118.756 115.700 -0.005 0.000 2.573 12 S HA 0.101 4.571 4.470 0.000 0.000 0.277 12 S C 1.248 175.842 174.600 -0.010 0.000 1.346 12 S CA -0.649 57.548 58.200 -0.006 0.000 1.034 12 S CB 0.694 63.890 63.200 -0.006 0.000 0.879 12 S HN 0.685 nan 8.310 nan 0.000 0.528 13 K N 1.867 122.261 120.400 -0.010 0.000 2.103 13 K HA -0.145 4.175 4.320 0.000 0.000 0.207 13 K C 2.424 179.013 176.600 -0.018 0.000 1.048 13 K CA 1.498 57.777 56.287 -0.013 0.000 0.930 13 K CB -0.695 31.798 32.500 -0.011 0.000 0.716 13 K HN 0.755 nan 8.250 nan 0.000 0.444 14 A N 1.367 124.178 122.820 -0.016 0.000 1.877 14 A HA -0.187 4.133 4.320 0.000 0.000 0.216 14 A C 2.122 179.694 177.584 -0.021 0.000 1.186 14 A CA 1.561 53.587 52.037 -0.018 0.000 0.620 14 A CB -0.426 18.566 19.000 -0.014 0.000 0.822 14 A HN 0.216 nan 8.150 nan 0.000 0.443 15 R N -0.653 119.837 120.500 -0.016 0.000 2.148 15 R HA -0.062 4.278 4.340 0.000 0.000 0.223 15 R C 2.417 178.704 176.300 -0.023 0.000 1.088 15 R CA 1.165 57.256 56.100 -0.015 0.000 0.985 15 R CB -0.190 30.105 30.300 -0.008 0.000 0.880 15 R HN 0.626 nan 8.270 nan 0.000 0.451 16 R N 0.489 120.973 120.500 -0.025 0.000 2.062 16 R HA -0.124 4.216 4.340 0.000 0.000 0.231 16 R C 1.189 177.451 176.300 -0.063 0.000 1.136 16 R CA 2.098 58.177 56.100 -0.035 0.000 0.948 16 R CB -0.229 30.055 30.300 -0.026 0.000 0.845 16 R HN 0.137 nan 8.270 nan 0.000 0.430 17 D N 0.653 121.019 120.400 -0.057 0.000 2.144 17 D HA -0.122 4.518 4.640 0.000 0.000 0.199 17 D C 1.789 178.036 176.300 -0.088 0.000 0.984 17 D CA 1.532 55.488 54.000 -0.074 0.000 0.834 17 D CB -0.286 40.483 40.800 -0.051 0.000 0.955 17 D HN 0.461 nan 8.370 nan 0.000 0.465 18 A N 0.973 123.756 122.820 -0.062 0.000 2.019 18 A HA -0.189 4.131 4.320 0.000 0.000 0.219 18 A C 2.156 179.708 177.584 -0.054 0.000 1.164 18 A CA 1.276 53.280 52.037 -0.056 0.000 0.644 18 A CB -0.505 18.478 19.000 -0.029 0.000 0.805 18 A HN 0.124 nan 8.150 nan 0.000 0.449 19 R N -0.139 120.325 120.500 -0.060 0.000 2.148 19 R HA -0.028 4.312 4.340 0.000 0.000 0.223 19 R C 1.455 177.668 176.300 -0.145 0.000 1.088 19 R CA 1.103 57.179 56.100 -0.041 0.000 0.985 19 R CB -0.151 30.121 30.300 -0.046 0.000 0.880 19 R HN 0.490 nan 8.270 nan 0.000 0.451 20 R N 0.391 120.700 120.500 -0.319 0.000 2.320 20 R HA 0.037 4.377 4.340 0.000 0.000 0.211 20 R C 1.928 178.090 176.300 -0.230 0.000 0.931 20 R CA 0.588 56.301 56.100 -0.645 0.000 1.071 20 R CB 0.273 30.210 30.300 -0.604 0.000 1.025 20 R HN 0.269 nan 8.270 nan 0.000 0.495 21 S N 0.341 115.940 115.700 -0.169 0.000 2.419 21 S HA -0.188 4.282 4.470 0.000 0.000 0.235 21 S C 1.348 175.788 174.600 -0.266 0.000 1.019 21 S CA 0.944 59.002 58.200 -0.236 0.000 0.982 21 S CB -0.293 62.699 63.200 -0.347 0.000 0.789 21 S HN 0.466 nan 8.310 nan 0.000 0.490 22 H N -0.751 118.368 119.070 0.081 0.000 2.551 22 H HA 0.197 4.753 4.556 0.000 0.000 0.271 22 H C 1.107 176.557 175.328 0.204 0.000 0.984 22 H CA 0.555 56.679 56.048 0.126 0.000 1.164 22 H CB -0.197 29.636 29.762 0.118 0.000 1.437 22 H HN 0.505 nan 8.280 nan 0.000 0.550 23 H N 1.407 120.526 119.070 0.082 0.000 2.545 23 H HA 0.151 4.707 4.556 0.000 0.000 0.282 23 H C 1.140 176.486 175.328 0.030 0.000 1.020 23 H CA 0.278 56.357 56.048 0.052 0.000 1.243 23 H CB -0.241 29.542 29.762 0.035 0.000 1.377 23 H HN 0.296 nan 8.280 nan 0.000 0.581 24 A N 0.933 123.833 122.820 0.134 0.000 2.603 24 A HA 0.013 4.333 4.320 0.000 0.000 0.235 24 A C 0.386 177.999 177.584 0.048 0.000 1.035 24 A CA 0.074 52.152 52.037 0.068 0.000 0.755 24 A CB -0.260 18.764 19.000 0.040 0.000 0.954 24 A HN 0.404 nan 8.150 nan 0.000 0.511 25 L N 1.821 123.064 121.223 0.033 0.000 2.334 25 L HA 0.346 4.686 4.340 0.000 0.000 0.277 25 L C 0.799 177.679 176.870 0.017 0.000 1.075 25 L CA -0.195 54.657 54.840 0.020 0.000 0.804 25 L CB 1.559 43.627 42.059 0.015 0.000 1.174 25 L HN 0.788 nan 8.230 nan 0.000 0.438 26 T N 4.566 119.128 114.554 0.013 0.000 2.744 26 T HA 0.411 4.761 4.350 0.000 0.000 0.291 26 T C -2.159 172.547 174.700 0.010 0.000 0.957 26 T CA -1.194 60.913 62.100 0.012 0.000 1.002 26 T CB 0.903 69.778 68.868 0.012 0.000 0.919 26 T HN 0.354 nan 8.240 nan 0.000 0.468 27 P HA 0.193 nan 4.420 nan 0.000 0.266 27 P C -2.341 174.965 177.300 0.009 0.000 1.193 27 P CA -0.887 62.218 63.100 0.009 0.000 0.770 27 P CB -0.044 31.662 31.700 0.009 0.000 0.836 28 P HA 0.045 nan 4.420 nan 0.000 0.271 28 P C -0.464 176.843 177.300 0.012 0.000 1.216 28 P CA -0.192 62.914 63.100 0.010 0.000 0.771 28 P CB 0.421 32.127 31.700 0.009 0.000 0.864 29 T N 2.341 116.904 114.554 0.016 0.000 2.779 29 T HA 0.490 4.840 4.350 0.000 0.000 0.296 29 T C -0.063 174.649 174.700 0.020 0.000 0.938 29 T CA -0.446 61.665 62.100 0.019 0.000 1.119 29 T CB -0.177 68.706 68.868 0.025 0.000 0.891 29 T HN 0.269 nan 8.240 nan 0.000 0.526 30 L N 3.690 124.922 121.223 0.016 0.000 2.354 30 L HA 0.847 5.187 4.340 0.000 0.000 0.264 30 L C -0.357 176.518 176.870 0.008 0.000 1.008 30 L CA -1.506 53.341 54.840 0.012 0.000 0.819 30 L CB 2.450 44.515 42.059 0.010 0.000 1.339 30 L HN 0.735 nan 8.230 nan 0.000 0.420 31 V N -0.928 118.987 119.914 0.003 0.000 3.007 31 V HA 0.686 4.806 4.120 0.000 0.000 0.311 31 V C -2.839 173.255 176.094 -0.001 0.000 1.120 31 V CA -2.530 59.768 62.300 -0.002 0.000 0.980 31 V CB 1.904 33.718 31.823 -0.015 0.000 1.033 31 V HN 0.475 nan 8.190 nan 0.000 0.429 32 P HA 0.231 nan 4.420 nan 0.000 0.271 32 P C -0.381 176.923 177.300 0.007 0.000 1.216 32 P CA -0.090 63.013 63.100 0.004 0.000 0.771 32 P CB 0.542 32.244 31.700 0.004 0.000 0.864 33 C N 7.242 126.549 119.300 0.012 0.000 2.520 33 C HA 0.230 4.690 4.460 0.000 0.000 0.369 33 C C -1.875 173.131 174.990 0.026 0.000 1.244 33 C CA -2.143 56.890 59.018 0.025 0.000 1.677 33 C CB -1.108 26.649 27.740 0.029 0.000 2.324 33 C HN 0.447 nan 8.230 nan 0.000 0.557 34 P HA 0.146 nan 4.420 nan 0.000 0.263 34 P C -0.377 176.930 177.300 0.010 0.000 1.247 34 P CA 1.245 64.361 63.100 0.026 0.000 0.876 34 P CB 0.218 31.946 31.700 0.045 0.000 0.928 35 E N 1.428 121.621 120.200 -0.011 0.000 3.860 35 E HA -0.010 4.340 4.350 0.000 0.000 0.271 35 E C -0.360 176.227 176.600 -0.022 0.000 1.124 35 E CA 0.216 56.594 56.400 -0.036 0.000 1.090 35 E CB -1.670 27.986 29.700 -0.073 0.000 1.094 35 E HN 0.952 nan 8.360 nan 0.000 0.432 36 C N -1.224 118.066 119.300 -0.016 0.000 0.262 36 C HA 0.005 4.465 4.460 0.000 0.000 0.026 36 C C 1.722 176.711 174.990 -0.003 0.000 0.179 36 C CA -0.230 58.782 59.018 -0.010 0.000 0.502 36 C CB -0.536 27.199 27.740 -0.008 0.000 3.207 36 C HN 0.765 nan 8.230 nan 0.000 1.113 37 K N 2.819 123.217 120.400 -0.003 0.000 2.009 37 K HA 0.201 4.521 4.320 0.000 0.000 0.210 37 K C 1.157 177.758 176.600 0.003 0.000 1.049 37 K CA 1.733 58.019 56.287 -0.000 0.000 0.929 37 K CB -0.626 31.873 32.500 -0.001 0.000 0.714 37 K HN 2.326 nan 8.250 nan 0.000 0.440 38 A N 1.958 124.781 122.820 0.004 0.000 2.632 38 A HA -0.039 4.281 4.320 0.000 0.000 0.231 38 A C 0.198 177.787 177.584 0.009 0.000 1.027 38 A CA 0.623 52.663 52.037 0.006 0.000 0.759 38 A CB -0.241 18.764 19.000 0.008 0.000 0.939 38 A HN 0.436 nan 8.150 nan 0.000 0.505 39 M N 1.835 121.440 119.600 0.008 0.000 2.598 39 M HA 0.543 5.023 4.480 0.000 0.000 0.317 39 M C 0.185 176.491 176.300 0.010 0.000 1.201 39 M CA -0.407 54.898 55.300 0.008 0.000 0.971 39 M CB 1.993 34.597 32.600 0.007 0.000 1.657 39 M HN 0.871 nan 8.290 nan 0.000 0.470 40 K N 0.806 121.211 120.400 0.008 0.000 2.555 40 K HA 0.667 4.987 4.320 0.000 0.000 0.279 40 K C -3.239 173.364 176.600 0.005 0.000 0.986 40 K CA -1.693 54.599 56.287 0.008 0.000 0.880 40 K CB 1.950 34.456 32.500 0.011 0.000 1.474 40 K HN 0.231 nan 8.250 nan 0.000 0.433 41 P HA 0.148 nan 4.420 nan 0.000 0.274 41 P C -2.421 174.886 177.300 0.011 0.000 1.231 41 P CA -1.091 62.020 63.100 0.018 0.000 0.790 41 P CB 0.147 31.863 31.700 0.025 0.000 0.951 42 P HA -0.071 nan 4.420 nan 0.000 0.271 42 P C 0.326 177.632 177.300 0.010 0.000 1.233 42 P CA 0.569 63.640 63.100 -0.049 0.000 0.789 42 P CB -0.078 31.628 31.700 0.010 0.000 0.951 43 H N -3.127 115.908 119.070 -0.059 0.000 3.047 43 H HA -0.115 4.441 4.556 0.000 0.000 0.263 43 H C 0.049 175.323 175.328 -0.089 0.000 1.168 43 H CA 1.413 57.412 56.048 -0.081 0.000 1.152 43 H CB -2.514 27.214 29.762 -0.057 0.000 1.278 43 H HN 0.582 nan 8.280 nan 0.000 0.339 44 T N -2.161 112.373 114.554 -0.033 0.000 2.887 44 T HA 0.591 4.941 4.350 0.000 0.000 0.288 44 T C 0.359 175.023 174.700 -0.061 0.000 1.021 44 T CA -0.872 61.210 62.100 -0.030 0.000 1.000 44 T CB 3.112 71.981 68.868 0.003 0.000 1.034 44 T HN 0.002 nan 8.240 nan 0.000 0.467 45 V N 1.988 121.881 119.914 -0.036 0.000 2.339 45 V HA 0.284 4.404 4.120 0.000 0.000 0.261 45 V C 0.506 176.628 176.094 0.046 0.000 1.058 45 V CA -0.788 61.521 62.300 0.016 0.000 0.897 45 V CB 0.107 31.962 31.823 0.052 0.000 1.052 45 V HN 1.174 nan 8.190 nan 0.000 0.480 46 C N 9.243 128.577 119.300 0.056 0.000 2.307 46 C HA 0.491 4.951 4.460 0.000 0.000 0.340 46 C C -0.081 174.939 174.990 0.049 0.000 1.275 46 C CA -1.859 57.185 59.018 0.044 0.000 1.811 46 C CB 1.264 29.023 27.740 0.031 0.000 2.372 46 C HN 0.783 nan 8.230 nan 0.000 0.531 47 P HA -0.196 nan 4.420 nan 0.000 0.219 47 P C 0.276 177.591 177.300 0.026 0.000 1.145 47 P CA 1.525 64.644 63.100 0.032 0.000 0.813 47 P CB -0.029 31.685 31.700 0.024 0.000 0.771 48 E N -0.250 119.964 120.200 0.024 0.000 2.676 48 E HA 0.159 4.509 4.350 0.000 0.000 0.318 48 E C 0.490 177.100 176.600 0.018 0.000 1.514 48 E CA 0.190 56.600 56.400 0.017 0.000 1.667 48 E CB -1.079 28.630 29.700 0.014 0.000 1.336 48 E HN 0.455 nan 8.360 nan 0.000 0.492 49 C N -3.089 116.222 119.300 0.018 0.000 5.844 49 C HA 0.031 4.491 4.460 0.000 0.000 0.213 49 C C 1.120 176.123 174.990 0.023 0.000 1.062 49 C CA -0.678 58.347 59.018 0.011 0.000 1.335 49 C CB -1.778 25.966 27.740 0.006 0.000 2.172 49 C HN 0.797 nan 8.230 nan 0.000 0.670 50 G N 1.402 110.228 108.800 0.043 0.000 2.574 50 G HA2 -0.003 3.957 3.960 0.000 0.000 0.295 50 G HA3 -0.003 3.957 3.960 0.000 0.000 0.295 50 G C -0.247 174.731 174.900 0.130 0.000 1.300 50 G CA 1.239 46.382 45.100 0.071 0.000 0.944 50 G HN 2.170 nan 8.290 nan 0.000 0.551 51 Y N -1.198 119.124 120.300 0.036 0.000 2.502 51 Y HA 0.630 5.180 4.550 -0.000 0.000 0.106 51 Y C 0.943 176.896 175.900 0.088 0.000 0.968 51 Y CA 0.349 58.483 58.100 0.057 0.000 1.766 51 Y CB -0.095 38.408 38.460 0.072 0.000 1.112 51 Y HN 0.700 nan 8.280 nan 0.000 0.272 52 Y N 2.604 122.111 120.300 -1.322 0.000 2.685 52 Y HA 0.735 5.285 4.550 0.000 0.000 0.339 52 Y C -0.159 175.484 175.900 -0.429 0.000 0.961 52 Y CA -0.403 57.100 58.100 -0.996 0.000 1.330 52 Y CB -0.041 37.544 38.460 -1.459 0.000 1.269 52 Y HN 0.663 nan 8.280 nan 0.000 0.566 53 A N -0.568 122.238 122.820 -0.023 0.000 4.246 53 A HA 0.575 4.895 4.320 0.000 0.000 0.085 53 A C -0.338 177.265 177.584 0.033 0.000 1.338 53 A CA -0.164 51.902 52.037 0.048 0.000 2.088 53 A CB -0.537 18.511 19.000 0.080 0.000 2.420 53 A HN 0.443 nan 8.150 nan 0.000 1.073 54 G N -0.507 108.323 108.800 0.050 0.000 2.468 54 G HA2 0.558 4.518 3.960 0.000 0.000 0.315 54 G HA3 0.558 4.518 3.960 0.000 0.000 0.315 54 G C -0.240 174.689 174.900 0.050 0.000 1.203 54 G CA -0.079 45.045 45.100 0.040 0.000 0.962 54 G HN 0.602 nan 8.290 nan 0.000 0.476 55 R N 0.979 121.504 120.500 0.043 0.000 4.528 55 R HA 0.436 4.776 4.340 0.000 0.000 0.121 55 R C 0.260 176.577 176.300 0.029 0.000 0.727 55 R CA -0.002 56.125 56.100 0.044 0.000 0.977 55 R CB -0.346 29.990 30.300 0.061 0.000 1.506 55 R HN 0.598 nan 8.270 nan 0.000 0.428 56 K N 0.000 120.414 120.400 0.024 0.000 2.780 56 K HA 0.000 4.320 4.320 0.000 0.000 0.191 56 K CA 0.000 56.296 56.287 0.015 0.000 0.838 56 K CB 0.000 32.507 32.500 0.011 0.000 1.064 56 K HN 0.000 nan 8.250 nan 0.000 0.543