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 2qqc_1_G DATA FIRST_RESID 13 DATA SEQUENCE KLPNTVSLVA GSSEGETPLN AFDGALLNAG IGNVNLIRIS 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 13 K HA 0.000 nan 4.320 nan 0.000 0.191 13 K C 0.000 176.601 176.600 0.002 0.000 0.988 13 K CA 0.000 56.288 56.287 0.002 0.000 0.838 13 K CB 0.000 32.501 32.500 0.002 0.000 1.064 14 L N 2.698 123.922 121.223 0.002 0.000 2.436 14 L HA 0.405 4.745 4.340 -0.001 0.000 0.265 14 L C -1.707 175.164 176.870 0.002 0.000 1.168 14 L CA -2.033 52.808 54.840 0.003 0.000 0.815 14 L CB -0.044 42.016 42.059 0.002 0.000 1.109 14 L HN 0.490 nan 8.230 nan 0.000 0.462 15 P HA 0.051 nan 4.420 nan 0.000 0.267 15 P C -0.581 176.721 177.300 0.002 0.000 1.200 15 P CA -0.048 63.054 63.100 0.003 0.000 0.772 15 P CB 0.366 32.069 31.700 0.003 0.000 0.855 16 N N -1.268 117.433 118.700 0.002 0.000 2.170 16 N HA 0.100 4.840 4.740 -0.001 0.000 0.222 16 N C -0.574 174.936 175.510 0.001 0.000 1.218 16 N CA -0.346 52.705 53.050 0.001 0.000 0.889 16 N CB 0.157 38.645 38.487 0.001 0.000 1.083 16 N HN 0.387 nan 8.380 nan 0.000 0.520 17 T N -2.693 111.862 114.554 0.001 0.000 2.900 17 T HA 0.714 5.064 4.350 -0.001 0.000 0.303 17 T C -1.156 173.544 174.700 0.001 0.000 1.142 17 T CA -0.746 61.355 62.100 0.001 0.000 1.007 17 T CB 1.912 70.779 68.868 0.000 0.000 1.156 17 T HN -0.158 nan 8.240 nan 0.000 0.490 18 V N 1.805 121.719 119.914 0.001 0.000 2.709 18 V HA 0.737 4.857 4.120 -0.001 0.000 0.308 18 V C -0.446 175.648 176.094 -0.001 0.000 1.062 18 V CA -0.744 61.557 62.300 0.001 0.000 0.901 18 V CB 2.259 34.083 31.823 0.001 0.000 1.003 18 V HN 1.121 nan 8.190 nan 0.000 0.425 19 S N 5.007 120.707 115.700 -0.001 0.000 2.561 19 S HA 0.653 5.122 4.470 -0.001 0.000 0.303 19 S C -0.665 173.933 174.600 -0.004 0.000 1.110 19 S CA -0.541 57.657 58.200 -0.003 0.000 1.034 19 S CB 1.272 64.469 63.200 -0.005 0.000 1.010 19 S HN 0.532 nan 8.310 nan 0.000 0.482 20 L N 4.031 125.251 121.223 -0.005 0.000 2.276 20 L HA 0.677 5.017 4.340 -0.001 0.000 0.286 20 L C -0.065 176.799 176.870 -0.009 0.000 1.061 20 L CA -0.661 54.176 54.840 -0.005 0.000 0.807 20 L CB 0.782 42.838 42.059 -0.004 0.000 1.177 20 L HN 0.476 nan 8.230 nan 0.000 0.429 21 V N 0.600 120.506 119.914 -0.013 0.000 3.078 21 V HA 1.046 5.165 4.120 -0.001 0.000 0.311 21 V C -0.619 175.461 176.094 -0.023 0.000 1.138 21 V CA -0.603 61.685 62.300 -0.019 0.000 1.007 21 V CB 1.886 33.694 31.823 -0.025 0.000 1.045 21 V HN 0.873 nan 8.190 nan 0.000 0.432 22 A N 0.739 123.542 122.820 -0.028 0.000 2.604 22 A HA 1.061 5.380 4.320 -0.001 0.000 0.295 22 A C -0.251 177.310 177.584 -0.039 0.000 1.067 22 A CA -0.071 51.947 52.037 -0.031 0.000 0.683 22 A CB 1.524 20.513 19.000 -0.019 0.000 1.281 22 A HN 2.531 nan 8.150 nan 0.000 0.407 23 G N -0.513 108.259 108.800 -0.047 0.000 2.576 23 G HA2 0.813 4.773 3.960 -0.001 0.000 0.290 23 G HA3 0.813 4.773 3.960 -0.001 0.000 0.290 23 G C -0.805 174.066 174.900 -0.048 0.000 1.442 23 G CA 0.337 45.407 45.100 -0.050 0.000 0.792 23 G HN 2.095 nan 8.290 nan 0.000 0.491 24 S N -1.592 114.084 115.700 -0.040 0.000 2.579 24 S HA 0.908 5.377 4.470 -0.001 0.000 0.272 24 S C -0.743 173.841 174.600 -0.027 0.000 1.141 24 S CA -0.056 58.126 58.200 -0.029 0.000 0.843 24 S CB 1.865 65.056 63.200 -0.014 0.000 1.122 24 S HN 2.137 nan 8.310 nan 0.000 0.468 25 S N 0.109 115.799 115.700 -0.017 0.000 2.578 25 S HA 0.473 4.942 4.470 -0.001 0.000 0.272 25 S C -1.901 172.700 174.600 0.002 0.000 1.145 25 S CA -0.624 57.569 58.200 -0.012 0.000 0.835 25 S CB 1.459 64.645 63.200 -0.023 0.000 1.104 25 S HN 0.752 nan 8.310 nan 0.000 0.458 26 E N 0.454 120.657 120.200 0.004 0.000 2.280 26 E HA 0.703 5.053 4.350 -0.001 0.000 0.261 26 E C 0.219 176.828 176.600 0.015 0.000 1.088 26 E CA -0.366 56.040 56.400 0.011 0.000 0.915 26 E CB 1.492 31.197 29.700 0.007 0.000 1.141 26 E HN 0.901 nan 8.360 nan 0.000 0.433 27 G N 0.265 109.077 108.800 0.020 0.000 2.667 27 G HA2 0.141 4.101 3.960 -0.001 0.000 0.294 27 G HA3 0.141 4.101 3.960 -0.001 0.000 0.294 27 G C 0.073 174.986 174.900 0.021 0.000 1.467 27 G CA -0.467 44.647 45.100 0.024 0.000 0.852 27 G HN 0.266 nan 8.290 nan 0.000 0.521 28 E N -0.526 119.686 120.200 0.020 0.000 2.268 28 E HA -0.000 4.349 4.350 -0.001 0.000 0.195 28 E C 1.348 177.959 176.600 0.018 0.000 0.995 28 E CA 1.609 58.018 56.400 0.016 0.000 0.836 28 E CB 0.226 29.935 29.700 0.014 0.000 0.763 28 E HN 0.711 nan 8.360 nan 0.000 0.491 29 T N -3.920 110.648 114.554 0.024 0.000 2.864 29 T HA 0.335 4.684 4.350 -0.001 0.000 0.299 29 T C -2.498 172.222 174.700 0.035 0.000 1.166 29 T CA -1.845 60.269 62.100 0.023 0.000 1.007 29 T CB 2.193 71.073 68.868 0.020 0.000 1.219 29 T HN -0.389 nan 8.240 nan 0.000 0.506 30 P HA -0.045 nan 4.420 nan 0.000 0.215 30 P C 1.655 178.999 177.300 0.072 0.000 1.157 30 P CA 0.418 63.542 63.100 0.040 0.000 0.874 30 P CB 0.016 31.724 31.700 0.012 0.000 0.790 31 L N -0.400 120.855 121.223 0.052 0.000 2.056 31 L HA -0.092 4.248 4.340 -0.001 0.000 0.207 31 L C 1.774 178.727 176.870 0.138 0.000 1.078 31 L CA 1.901 56.791 54.840 0.085 0.000 0.749 31 L CB -1.302 40.778 42.059 0.036 0.000 0.901 31 L HN -0.076 nan 8.230 nan 0.000 0.433 32 N N -0.285 118.467 118.700 0.086 0.000 2.309 32 N HA -0.097 4.642 4.740 -0.001 0.000 0.182 32 N C 1.736 177.290 175.510 0.074 0.000 1.018 32 N CA 1.254 54.346 53.050 0.071 0.000 0.876 32 N CB -0.098 38.415 38.487 0.043 0.000 0.972 32 N HN 0.499 nan 8.380 nan 0.000 0.434 33 A N 0.656 123.528 122.820 0.087 0.000 1.897 33 A HA -0.082 4.237 4.320 -0.001 0.000 0.215 33 A C 2.030 179.673 177.584 0.098 0.000 1.181 33 A CA 0.613 52.695 52.037 0.075 0.000 0.620 33 A CB -0.805 18.238 19.000 0.072 0.000 0.821 33 A HN 0.249 nan 8.150 nan 0.000 0.443 34 F N 1.326 121.276 119.950 -0.000 0.000 2.095 34 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 34 F C 1.893 177.693 175.800 -0.000 0.000 1.104 34 F CA 2.210 60.210 58.000 -0.000 0.000 1.232 34 F CB -0.375 38.625 39.000 -0.000 0.000 0.987 34 F HN 0.352 nan 8.300 nan 0.000 0.475 35 D N -0.250 120.202 120.400 0.087 0.000 2.123 35 D HA -0.142 4.498 4.640 -0.001 0.000 0.196 35 D C 2.450 178.702 176.300 -0.080 0.000 0.992 35 D CA 1.700 55.693 54.000 -0.012 0.000 0.833 35 D CB -0.874 39.967 40.800 0.069 0.000 0.954 35 D HN 0.357 nan 8.370 nan 0.000 0.455 36 G N -0.185 108.590 108.800 -0.041 0.000 2.432 36 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.219 36 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.219 36 G C 1.673 176.523 174.900 -0.083 0.000 1.135 36 G CA 1.028 46.101 45.100 -0.046 0.000 0.767 36 G HN 0.432 nan 8.290 nan 0.000 0.550 37 A N 0.565 123.310 122.820 -0.126 0.000 1.929 37 A HA 0.177 4.496 4.320 -0.001 0.000 0.216 37 A C 2.399 179.863 177.584 -0.199 0.000 1.176 37 A CA 0.964 52.911 52.037 -0.150 0.000 0.628 37 A CB -0.304 18.599 19.000 -0.163 0.000 0.816 37 A HN 0.335 nan 8.150 nan 0.000 0.444 38 L N -0.696 120.347 121.223 -0.301 0.000 2.056 38 L HA -0.167 4.173 4.340 -0.001 0.000 0.207 38 L C 2.574 179.358 176.870 -0.144 0.000 1.078 38 L CA 1.076 55.757 54.840 -0.265 0.000 0.749 38 L CB -0.732 41.133 42.059 -0.324 0.000 0.901 38 L HN 0.364 nan 8.230 nan 0.000 0.433 39 L N 0.012 121.167 121.223 -0.114 0.000 2.046 39 L HA -0.256 4.084 4.340 -0.001 0.000 0.208 39 L C 2.539 179.373 176.870 -0.060 0.000 1.077 39 L CA 1.457 56.256 54.840 -0.069 0.000 0.747 39 L CB -0.693 41.335 42.059 -0.050 0.000 0.896 39 L HN 0.443 nan 8.230 nan 0.000 0.432 40 N N 0.353 119.014 118.700 -0.065 0.000 2.309 40 N HA -0.154 4.586 4.740 -0.001 0.000 0.182 40 N C 1.674 177.153 175.510 -0.051 0.000 1.018 40 N CA 1.234 54.253 53.050 -0.051 0.000 0.876 40 N CB 0.236 38.694 38.487 -0.048 0.000 0.972 40 N HN 0.333 nan 8.380 nan 0.000 0.434 41 A N -0.220 122.559 122.820 -0.068 0.000 2.072 41 A HA 0.275 4.595 4.320 -0.001 0.000 0.216 41 A C 1.572 179.127 177.584 -0.048 0.000 1.156 41 A CA 1.302 53.302 52.037 -0.061 0.000 0.701 41 A CB -0.302 18.648 19.000 -0.082 0.000 0.816 41 A HN 0.460 nan 8.150 nan 0.000 0.458 42 G N -0.785 107.986 108.800 -0.049 0.000 2.184 42 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.206 42 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.206 42 G C 0.442 175.320 174.900 -0.036 0.000 0.995 42 G CA 0.154 45.232 45.100 -0.036 0.000 0.651 42 G HN 1.216 nan 8.290 nan 0.000 0.511 43 I N -2.290 118.251 120.570 -0.049 0.000 3.491 43 I HA 0.589 4.759 4.170 -0.001 0.000 0.332 43 I C 1.343 177.430 176.117 -0.050 0.000 1.565 43 I CA 0.128 61.402 61.300 -0.042 0.000 1.050 43 I CB 0.318 38.293 38.000 -0.041 0.000 1.348 43 I HN 0.016 nan 8.210 nan 0.000 0.506 44 G N 1.533 110.302 108.800 -0.052 0.000 2.534 44 G HA2 -0.076 3.883 3.960 -0.001 0.000 0.217 44 G HA3 -0.076 3.883 3.960 -0.001 0.000 0.217 44 G C 0.798 175.684 174.900 -0.023 0.000 1.128 44 G CA 0.230 45.299 45.100 -0.051 0.000 0.784 44 G HN 0.427 nan 8.290 nan 0.000 0.542 45 N N 0.296 118.986 118.700 -0.016 0.000 2.389 45 N HA 0.191 4.930 4.740 -0.001 0.000 0.260 45 N C -0.215 175.295 175.510 0.000 0.000 1.191 45 N CA 0.031 53.078 53.050 -0.005 0.000 0.885 45 N CB 1.523 40.007 38.487 -0.005 0.000 1.162 45 N HN 0.286 nan 8.380 nan 0.000 0.512 46 V N -2.492 117.423 119.914 0.002 0.000 3.040 46 V HA 0.559 4.679 4.120 -0.001 0.000 0.312 46 V C -0.336 175.768 176.094 0.018 0.000 1.115 46 V CA -1.176 61.128 62.300 0.007 0.000 0.998 46 V CB 2.322 34.146 31.823 0.003 0.000 1.042 46 V HN -0.079 nan 8.190 nan 0.000 0.433 47 N N 2.714 121.427 118.700 0.021 0.000 2.408 47 N HA 0.431 5.171 4.740 -0.001 0.000 0.257 47 N C -0.712 174.819 175.510 0.034 0.000 1.064 47 N CA -0.146 52.922 53.050 0.031 0.000 0.952 47 N CB 1.477 39.979 38.487 0.025 0.000 1.093 47 N HN 0.659 nan 8.380 nan 0.000 0.490 48 L N 3.529 124.783 121.223 0.052 0.000 2.313 48 L HA 0.328 4.668 4.340 -0.001 0.000 0.282 48 L C 0.232 177.132 176.870 0.049 0.000 1.092 48 L CA -0.373 54.500 54.840 0.055 0.000 0.831 48 L CB 0.742 42.853 42.059 0.088 0.000 1.159 48 L HN 0.263 nan 8.230 nan 0.000 0.442 49 I N 4.640 125.231 120.570 0.035 0.000 2.307 49 I HA 0.234 4.404 4.170 -0.001 0.000 0.287 49 I C 0.553 176.687 176.117 0.028 0.000 1.054 49 I CA -0.280 61.036 61.300 0.027 0.000 1.218 49 I CB 0.944 38.956 38.000 0.019 0.000 1.398 49 I HN 0.634 nan 8.210 nan 0.000 0.475 50 R N 7.157 127.676 120.500 0.031 0.000 2.421 50 R HA 0.281 4.621 4.340 -0.001 0.000 0.305 50 R C -0.211 176.101 176.300 0.020 0.000 1.039 50 R CA -0.064 56.055 56.100 0.031 0.000 1.003 50 R CB 0.415 30.733 30.300 0.031 0.000 0.959 50 R HN 0.624 nan 8.270 nan 0.000 0.427 51 I N 1.479 122.060 120.570 0.020 0.000 2.412 51 I HA 0.484 4.653 4.170 -0.001 0.000 0.296 51 I C -0.270 175.855 176.117 0.013 0.000 0.987 51 I CA -0.701 60.607 61.300 0.014 0.000 1.180 51 I CB 2.078 40.086 38.000 0.013 0.000 1.340 51 I HN 0.572 nan 8.210 nan 0.000 0.455 52 S N 0.000 115.706 115.700 0.010 0.000 2.498 52 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 52 S CA 0.000 58.205 58.200 0.009 0.000 1.107 52 S CB 0.000 63.204 63.200 0.007 0.000 0.593 52 S HN 0.000 nan 8.310 nan 0.000 0.517