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_E DATA FIRST_RESID 3 DATA SEQUENCE AEINPLHAYF 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.586 177.584 0.003 0.000 1.274 3 A CA 0.000 52.041 52.037 0.006 0.000 0.836 3 A CB 0.000 19.002 19.000 0.003 0.000 0.831 4 E N -0.293 119.909 120.200 0.004 0.000 2.349 4 E HA 0.658 5.018 4.350 0.018 0.000 0.262 4 E C -0.711 175.888 176.600 -0.002 0.000 1.088 4 E CA -0.204 56.196 56.400 -0.001 0.000 0.899 4 E CB 1.821 31.521 29.700 0.001 0.000 1.044 4 E HN 0.491 nan 8.360 nan 0.000 0.420 5 I N 1.499 122.061 120.570 -0.014 0.000 2.710 5 I HA 0.175 4.355 4.170 0.018 0.000 0.290 5 I C -1.817 174.273 176.117 -0.044 0.000 1.318 5 I CA -0.676 60.610 61.300 -0.025 0.000 1.045 5 I CB 1.928 39.908 38.000 -0.034 0.000 1.307 5 I HN 0.376 nan 8.210 nan 0.000 0.424 6 N N 8.645 127.312 118.700 -0.054 0.000 2.546 6 N HA 0.439 5.189 4.740 0.018 0.000 0.238 6 N C -2.215 173.234 175.510 -0.102 0.000 0.984 6 N CA -2.388 50.602 53.050 -0.101 0.000 0.935 6 N CB 1.626 40.012 38.487 -0.168 0.000 1.122 6 N HN 0.321 nan 8.380 nan 0.000 0.510 7 P HA -0.083 nan 4.420 nan 0.000 0.220 7 P C 1.238 178.501 177.300 -0.062 0.000 1.144 7 P CA 0.983 64.030 63.100 -0.088 0.000 0.800 7 P CB 0.381 32.043 31.700 -0.063 0.000 0.772 8 L N -2.495 118.685 121.223 -0.073 0.000 2.291 8 L HA -0.112 4.239 4.340 0.018 0.000 0.214 8 L C 2.204 179.156 176.870 0.136 0.000 1.120 8 L CA 1.252 56.081 54.840 -0.017 0.000 0.799 8 L CB -0.714 41.288 42.059 -0.095 0.000 0.925 8 L HN 0.212 nan 8.230 nan 0.000 0.446 9 H N -0.842 118.219 119.070 -0.016 0.000 2.506 9 H HA 0.244 4.816 4.556 0.027 0.000 0.289 9 H C 1.283 176.565 175.328 -0.077 0.000 1.009 9 H CA 0.281 56.337 56.048 0.013 0.000 1.303 9 H CB 0.540 30.309 29.762 0.012 0.000 1.453 9 H HN 0.229 nan 8.280 nan 0.000 0.526 10 A N 1.726 124.447 122.820 -0.166 0.000 3.126 10 A HA 0.061 4.391 4.320 0.018 0.000 0.268 10 A C 0.733 177.808 177.584 -0.848 0.000 1.605 10 A CA -0.511 51.037 52.037 -0.816 0.000 1.305 10 A CB -1.397 17.234 19.000 -0.614 0.000 1.160 10 A HN 0.590 nan 8.150 nan 0.000 0.609 11 Y N -0.830 119.163 120.300 -0.512 0.000 2.403 11 Y HA -0.140 4.419 4.550 0.015 0.000 0.291 11 Y C 1.138 176.924 175.900 -0.191 0.000 1.143 11 Y CA 1.101 59.059 58.100 -0.237 0.000 1.257 11 Y CB -0.960 37.464 38.460 -0.060 0.000 0.984 11 Y HN 0.522 nan 8.280 nan 0.000 0.550 12 F N 0.525 120.096 119.950 -0.631 0.000 2.797 12 F HA 0.360 4.901 4.527 0.023 0.000 0.302 12 F C 0.539 176.234 175.800 -0.175 0.000 1.130 12 F CA -0.972 56.788 58.000 -0.401 0.000 1.387 12 F CB -0.314 38.350 39.000 -0.559 0.000 1.107 12 F HN -0.069 nan 8.300 nan 0.000 0.577 13 K N 1.690 121.910 120.400 -0.300 0.000 2.527 13 K HA 0.419 4.749 4.320 0.018 0.000 0.240 13 K C -1.323 175.221 176.600 -0.094 0.000 0.989 13 K CA -0.660 55.562 56.287 -0.108 0.000 0.985 13 K CB 0.551 32.970 32.500 -0.136 0.000 1.221 13 K HN 0.069 nan 8.250 nan 0.000 0.458 14 L N 4.526 125.731 121.223 -0.029 0.000 2.395 14 L HA 0.416 4.766 4.340 0.018 0.000 0.269 14 L C -1.919 174.942 176.870 -0.014 0.000 1.133 14 L CA -1.744 53.085 54.840 -0.017 0.000 0.812 14 L CB 0.166 42.230 42.059 0.007 0.000 1.125 14 L HN 0.572 nan 8.230 nan 0.000 0.452 15 P HA 0.137 nan 4.420 nan 0.000 0.267 15 P C -0.539 176.759 177.300 -0.004 0.000 1.200 15 P CA 0.011 63.104 63.100 -0.011 0.000 0.772 15 P CB 0.389 32.082 31.700 -0.011 0.000 0.855 16 N N -1.275 117.423 118.700 -0.003 0.000 2.170 16 N HA 0.098 4.849 4.740 0.018 0.000 0.222 16 N C -0.501 175.009 175.510 0.000 0.000 1.218 16 N CA -0.339 52.711 53.050 0.001 0.000 0.889 16 N CB 0.117 38.606 38.487 0.003 0.000 1.083 16 N HN 0.391 nan 8.380 nan 0.000 0.520 17 T N -2.784 111.769 114.554 -0.002 0.000 2.896 17 T HA 0.747 5.107 4.350 0.018 0.000 0.297 17 T C -1.097 173.601 174.700 -0.003 0.000 1.108 17 T CA -0.758 61.340 62.100 -0.002 0.000 1.004 17 T CB 1.956 70.822 68.868 -0.003 0.000 1.159 17 T HN -0.158 nan 8.240 nan 0.000 0.499 18 V N 1.468 121.380 119.914 -0.003 0.000 2.760 18 V HA 0.734 4.864 4.120 0.018 0.000 0.309 18 V C -0.557 175.535 176.094 -0.004 0.000 1.077 18 V CA -0.787 61.512 62.300 -0.003 0.000 0.910 18 V CB 2.265 34.087 31.823 -0.001 0.000 1.008 18 V HN 1.137 nan 8.190 nan 0.000 0.424 19 S N 4.845 120.542 115.700 -0.006 0.000 2.557 19 S HA 0.684 5.165 4.470 0.018 0.000 0.291 19 S C -0.735 173.860 174.600 -0.008 0.000 1.116 19 S CA -0.587 57.609 58.200 -0.007 0.000 0.992 19 S CB 1.463 64.657 63.200 -0.009 0.000 1.028 19 S HN 0.538 nan 8.310 nan 0.000 0.484 20 L N 3.757 124.976 121.223 -0.008 0.000 2.276 20 L HA 0.704 5.055 4.340 0.018 0.000 0.286 20 L C -0.158 176.705 176.870 -0.012 0.000 1.061 20 L CA -0.729 54.106 54.840 -0.008 0.000 0.807 20 L CB 0.953 43.008 42.059 -0.006 0.000 1.177 20 L HN 0.507 nan 8.230 nan 0.000 0.429 21 V N 0.595 120.500 119.914 -0.016 0.000 3.078 21 V HA 1.040 5.171 4.120 0.018 0.000 0.311 21 V C -0.626 175.453 176.094 -0.025 0.000 1.138 21 V CA -0.599 61.688 62.300 -0.022 0.000 1.007 21 V CB 1.894 33.700 31.823 -0.029 0.000 1.045 21 V HN 0.863 nan 8.190 nan 0.000 0.432 22 A N 0.947 123.749 122.820 -0.029 0.000 2.604 22 A HA 1.062 5.393 4.320 0.018 0.000 0.295 22 A C -0.235 177.326 177.584 -0.038 0.000 1.067 22 A CA -0.058 51.960 52.037 -0.031 0.000 0.683 22 A CB 1.580 20.569 19.000 -0.019 0.000 1.281 22 A HN 2.491 nan 8.150 nan 0.000 0.407 23 G N -0.469 108.304 108.800 -0.045 0.000 2.559 23 G HA2 0.824 4.795 3.960 0.018 0.000 0.291 23 G HA3 0.824 4.795 3.960 0.018 0.000 0.291 23 G C -0.756 174.117 174.900 -0.045 0.000 1.424 23 G CA 0.333 45.404 45.100 -0.048 0.000 0.786 23 G HN 2.096 nan 8.290 nan 0.000 0.485 24 S N -1.653 114.024 115.700 -0.038 0.000 2.607 24 S HA 0.915 5.395 4.470 0.018 0.000 0.273 24 S C -0.734 173.850 174.600 -0.025 0.000 1.148 24 S CA -0.010 58.174 58.200 -0.027 0.000 0.833 24 S CB 1.823 65.016 63.200 -0.012 0.000 1.130 24 S HN 2.168 nan 8.310 nan 0.000 0.470 25 S N -0.160 115.532 115.700 -0.014 0.000 2.597 25 S HA 0.441 4.921 4.470 0.018 0.000 0.274 25 S C -2.003 172.600 174.600 0.004 0.000 1.132 25 S CA -0.618 57.577 58.200 -0.009 0.000 0.835 25 S CB 1.367 64.555 63.200 -0.020 0.000 1.092 25 S HN 0.757 nan 8.310 nan 0.000 0.457 26 E N 0.419 120.623 120.200 0.005 0.000 2.280 26 E HA 0.712 5.073 4.350 0.018 0.000 0.261 26 E C 0.237 176.846 176.600 0.015 0.000 1.088 26 E CA -0.396 56.011 56.400 0.011 0.000 0.915 26 E CB 1.531 31.236 29.700 0.008 0.000 1.141 26 E HN 0.889 nan 8.360 nan 0.000 0.433 27 G N -0.074 108.738 108.800 0.020 0.000 2.673 27 G HA2 0.196 4.167 3.960 0.018 0.000 0.292 27 G HA3 0.196 4.167 3.960 0.018 0.000 0.292 27 G C -0.160 174.753 174.900 0.020 0.000 1.450 27 G CA -0.500 44.614 45.100 0.023 0.000 0.837 27 G HN 0.369 nan 8.290 nan 0.000 0.505 28 E N -0.844 119.367 120.200 0.019 0.000 2.358 28 E HA 0.063 4.424 4.350 0.018 0.000 0.195 28 E C 1.113 177.723 176.600 0.016 0.000 1.010 28 E CA 1.176 57.585 56.400 0.015 0.000 0.856 28 E CB 0.328 30.035 29.700 0.012 0.000 0.795 28 E HN 0.596 nan 8.360 nan 0.000 0.504 29 T N -3.566 111.002 114.554 0.022 0.000 2.864 29 T HA 0.256 4.617 4.350 0.018 0.000 0.299 29 T C -2.551 172.168 174.700 0.032 0.000 1.166 29 T CA -1.977 60.136 62.100 0.021 0.000 1.007 29 T CB 2.041 70.920 68.868 0.019 0.000 1.219 29 T HN -0.378 nan 8.240 nan 0.000 0.506 30 P HA -0.022 nan 4.420 nan 0.000 0.215 30 P C 1.684 179.025 177.300 0.068 0.000 1.157 30 P CA 0.342 63.464 63.100 0.036 0.000 0.868 30 P CB 0.009 31.712 31.700 0.005 0.000 0.788 31 L N -0.342 120.909 121.223 0.048 0.000 2.083 31 L HA -0.112 4.238 4.340 0.018 0.000 0.209 31 L C 1.786 178.740 176.870 0.140 0.000 1.083 31 L CA 1.917 56.807 54.840 0.084 0.000 0.752 31 L CB -1.311 40.770 42.059 0.037 0.000 0.899 31 L HN -0.074 nan 8.230 nan 0.000 0.433 32 N N -0.271 118.481 118.700 0.086 0.000 2.244 32 N HA -0.100 4.651 4.740 0.018 0.000 0.183 32 N C 1.776 177.331 175.510 0.075 0.000 1.016 32 N CA 1.311 54.403 53.050 0.071 0.000 0.866 32 N CB -0.154 38.358 38.487 0.042 0.000 0.980 32 N HN 0.496 nan 8.380 nan 0.000 0.430 33 A N 0.843 123.715 122.820 0.086 0.000 1.898 33 A HA -0.123 4.208 4.320 0.018 0.000 0.216 33 A C 2.061 179.707 177.584 0.103 0.000 1.181 33 A CA 0.807 52.889 52.037 0.076 0.000 0.620 33 A CB -0.895 18.149 19.000 0.073 0.000 0.819 33 A HN 0.261 nan 8.150 nan 0.000 0.442 34 F N 1.269 121.217 119.950 -0.003 0.000 2.095 34 F HA -0.213 4.307 4.527 -0.012 0.000 0.298 34 F C 1.915 177.713 175.800 -0.004 0.000 1.104 34 F CA 2.242 60.240 58.000 -0.003 0.000 1.232 34 F CB -0.425 38.573 39.000 -0.004 0.000 0.987 34 F HN 0.361 nan 8.300 nan 0.000 0.475 35 D N -0.269 120.177 120.400 0.077 0.000 2.123 35 D HA -0.145 4.505 4.640 0.018 0.000 0.196 35 D C 2.454 178.699 176.300 -0.090 0.000 0.992 35 D CA 1.703 55.687 54.000 -0.028 0.000 0.833 35 D CB -0.882 39.951 40.800 0.055 0.000 0.954 35 D HN 0.361 nan 8.370 nan 0.000 0.455 36 G N -0.098 108.674 108.800 -0.047 0.000 2.422 36 G HA2 -0.154 3.817 3.960 0.018 0.000 0.218 36 G HA3 -0.154 3.817 3.960 0.018 0.000 0.218 36 G C 1.705 176.554 174.900 -0.087 0.000 1.146 36 G CA 1.109 46.179 45.100 -0.050 0.000 0.769 36 G HN 0.437 nan 8.290 nan 0.000 0.547 37 A N 0.621 123.366 122.820 -0.124 0.000 1.898 37 A HA 0.125 4.456 4.320 0.018 0.000 0.216 37 A C 2.417 179.882 177.584 -0.198 0.000 1.181 37 A CA 1.114 53.063 52.037 -0.147 0.000 0.620 37 A CB -0.344 18.562 19.000 -0.156 0.000 0.819 37 A HN 0.341 nan 8.150 nan 0.000 0.442 38 L N -0.719 120.321 121.223 -0.304 0.000 2.046 38 L HA -0.180 4.171 4.340 0.018 0.000 0.208 38 L C 2.600 179.379 176.870 -0.151 0.000 1.077 38 L CA 1.171 55.848 54.840 -0.273 0.000 0.747 38 L CB -0.757 41.099 42.059 -0.338 0.000 0.896 38 L HN 0.376 nan 8.230 nan 0.000 0.432 39 L N -0.123 121.027 121.223 -0.121 0.000 2.042 39 L HA -0.262 4.088 4.340 0.018 0.000 0.210 39 L C 2.501 179.333 176.870 -0.064 0.000 1.076 39 L CA 1.511 56.306 54.840 -0.075 0.000 0.749 39 L CB -0.690 41.335 42.059 -0.056 0.000 0.893 39 L HN 0.455 nan 8.230 nan 0.000 0.432 40 N N 0.251 118.910 118.700 -0.068 0.000 2.223 40 N HA -0.165 4.585 4.740 0.018 0.000 0.185 40 N C 1.707 177.184 175.510 -0.054 0.000 1.016 40 N CA 1.178 54.196 53.050 -0.053 0.000 0.863 40 N CB 0.170 38.627 38.487 -0.050 0.000 0.983 40 N HN 0.323 nan 8.380 nan 0.000 0.429 41 A N 0.013 122.791 122.820 -0.071 0.000 2.119 41 A HA 0.235 4.565 4.320 0.018 0.000 0.216 41 A C 1.466 179.018 177.584 -0.053 0.000 1.152 41 A CA 1.119 53.117 52.037 -0.064 0.000 0.708 41 A CB -0.402 18.547 19.000 -0.084 0.000 0.805 41 A HN 0.468 nan 8.150 nan 0.000 0.460 42 G N -1.479 107.289 108.800 -0.054 0.000 2.132 42 G HA2 -0.205 3.766 3.960 0.018 0.000 0.234 42 G HA3 -0.205 3.766 3.960 0.018 0.000 0.234 42 G C 0.318 175.192 174.900 -0.044 0.000 0.989 42 G CA 0.272 45.347 45.100 -0.042 0.000 0.676 42 G HN 0.925 nan 8.290 nan 0.000 0.522 43 I N 0.416 120.950 120.570 -0.059 0.000 3.171 43 I HA 0.420 4.601 4.170 0.018 0.000 0.329 43 I C 1.543 177.620 176.117 -0.066 0.000 1.522 43 I CA 0.351 61.618 61.300 -0.054 0.000 0.948 43 I CB -0.156 37.812 38.000 -0.053 0.000 1.527 43 I HN 0.081 nan 8.210 nan 0.000 0.547 44 G N 0.309 109.070 108.800 -0.066 0.000 2.777 44 G HA2 -0.042 3.928 3.960 0.018 0.000 0.211 44 G HA3 -0.042 3.928 3.960 0.018 0.000 0.211 44 G C 0.681 175.559 174.900 -0.036 0.000 1.149 44 G CA 0.117 45.178 45.100 -0.066 0.000 0.785 44 G HN 0.481 nan 8.290 nan 0.000 0.536 45 N N -0.248 118.436 118.700 -0.027 0.000 2.273 45 N HA 0.294 5.045 4.740 0.018 0.000 0.231 45 N C -0.436 175.067 175.510 -0.012 0.000 1.134 45 N CA -0.361 52.679 53.050 -0.016 0.000 0.856 45 N CB 1.497 39.976 38.487 -0.014 0.000 1.068 45 N HN 0.234 nan 8.380 nan 0.000 0.510 46 V N -2.951 116.956 119.914 -0.012 0.000 3.074 46 V HA 0.518 4.649 4.120 0.018 0.000 0.314 46 V C -0.779 175.315 176.094 0.001 0.000 1.117 46 V CA -1.202 61.093 62.300 -0.008 0.000 1.014 46 V CB 2.015 33.831 31.823 -0.013 0.000 1.057 46 V HN -0.012 nan 8.190 nan 0.000 0.438 47 N N 2.606 121.307 118.700 0.001 0.000 2.420 47 N HA 0.448 5.198 4.740 0.018 0.000 0.249 47 N C -0.690 174.827 175.510 0.011 0.000 1.033 47 N CA -0.123 52.932 53.050 0.010 0.000 0.944 47 N CB 1.335 39.822 38.487 -0.000 0.000 1.113 47 N HN 0.659 nan 8.380 nan 0.000 0.502 48 L N 3.489 124.731 121.223 0.031 0.000 2.319 48 L HA 0.393 4.744 4.340 0.018 0.000 0.280 48 L C 0.539 177.426 176.870 0.030 0.000 1.099 48 L CA -0.261 54.599 54.840 0.034 0.000 0.828 48 L CB 0.647 42.745 42.059 0.065 0.000 1.150 48 L HN 0.298 nan 8.230 nan 0.000 0.442 49 I N 4.384 124.962 120.570 0.013 0.000 2.306 49 I HA 0.255 4.435 4.170 0.018 0.000 0.288 49 I C 0.513 176.638 176.117 0.013 0.000 1.036 49 I CA -0.419 60.885 61.300 0.006 0.000 1.221 49 I CB 0.996 38.990 38.000 -0.009 0.000 1.385 49 I HN 0.597 nan 8.210 nan 0.000 0.472 50 R N 7.527 128.039 120.500 0.019 0.000 2.449 50 R HA 0.309 4.660 4.340 0.018 0.000 0.296 50 R C -0.386 175.922 176.300 0.012 0.000 1.047 50 R CA -0.149 55.964 56.100 0.022 0.000 1.018 50 R CB 0.428 30.742 30.300 0.024 0.000 0.962 50 R HN 0.632 nan 8.270 nan 0.000 0.428 51 I N 1.433 122.011 120.570 0.013 0.000 2.437 51 I HA 0.474 4.654 4.170 0.018 0.000 0.298 51 I C -0.212 175.910 176.117 0.009 0.000 0.984 51 I CA -0.710 60.596 61.300 0.009 0.000 1.214 51 I CB 2.049 40.054 38.000 0.008 0.000 1.365 51 I HN 0.584 nan 8.210 nan 0.000 0.469 52 S N 0.000 115.704 115.700 0.007 0.000 0.000 52 S HA 0.000 4.481 4.470 0.018 0.000 0.000 52 S CA 0.000 58.204 58.200 0.006 0.000 0.000 52 S CB 0.000 63.202 63.200 0.004 0.000 0.000 52 S HN 0.000 nan 8.310 nan 0.000 0.000