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 1kd9_1_F DATA FIRST_RESID 1 DATA SEQUENCE EVKQLEAEVE ELESELWHLE NEVARLEKEN AECEA 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.601 176.600 0.002 0.000 1.382 1 E CA 0.000 56.401 56.400 0.002 0.000 0.976 1 E CB 0.000 29.701 29.700 0.002 0.000 0.812 2 V N 1.921 121.836 119.914 0.002 0.000 2.270 2 V HA -0.182 3.938 4.120 0.000 0.000 0.245 2 V C 2.392 178.487 176.094 0.002 0.000 1.043 2 V CA 2.297 64.598 62.300 0.002 0.000 1.014 2 V CB -0.500 31.323 31.823 0.001 0.000 0.645 2 V HN 0.123 nan 8.190 nan 0.000 0.447 3 K N 0.092 120.493 120.400 0.002 0.000 2.044 3 K HA -0.276 4.044 4.320 0.000 0.000 0.210 3 K C 2.293 178.895 176.600 0.003 0.000 1.049 3 K CA 1.909 58.197 56.287 0.002 0.000 0.927 3 K CB -0.353 32.148 32.500 0.002 0.000 0.713 3 K HN 0.382 nan 8.250 nan 0.000 0.443 4 Q N 0.549 120.351 119.800 0.003 0.000 2.046 4 Q HA -0.054 4.286 4.340 0.000 0.000 0.200 4 Q C 1.956 177.959 176.000 0.005 0.000 0.975 4 Q CA 1.696 57.502 55.803 0.004 0.000 0.836 4 Q CB -0.346 28.394 28.738 0.004 0.000 0.896 4 Q HN 0.428 nan 8.270 nan 0.000 0.428 5 L N 0.278 121.504 121.223 0.005 0.000 2.079 5 L HA -0.213 4.127 4.340 0.000 0.000 0.210 5 L C 2.324 179.198 176.870 0.006 0.000 1.081 5 L CA 1.672 56.515 54.840 0.005 0.000 0.752 5 L CB -0.408 41.653 42.059 0.004 0.000 0.896 5 L HN 0.332 nan 8.230 nan 0.000 0.433 6 E N -0.141 120.062 120.200 0.005 0.000 2.110 6 E HA -0.212 4.138 4.350 0.000 0.000 0.193 6 E C 2.288 178.892 176.600 0.006 0.000 0.988 6 E CA 1.086 57.488 56.400 0.005 0.000 0.804 6 E CB -0.153 29.548 29.700 0.003 0.000 0.745 6 E HN 0.519 nan 8.360 nan 0.000 0.458 7 A N 1.286 124.110 122.820 0.007 0.000 1.930 7 A HA -0.224 4.096 4.320 0.000 0.000 0.217 7 A C 2.014 179.605 177.584 0.011 0.000 1.175 7 A CA 1.260 53.302 52.037 0.008 0.000 0.627 7 A CB -0.314 18.690 19.000 0.007 0.000 0.815 7 A HN 0.162 nan 8.150 nan 0.000 0.443 8 E N -0.305 119.901 120.200 0.011 0.000 2.077 8 E HA -0.126 4.224 4.350 0.000 0.000 0.193 8 E C 1.995 178.605 176.600 0.016 0.000 0.989 8 E CA 1.322 57.730 56.400 0.013 0.000 0.800 8 E CB -0.118 29.589 29.700 0.011 0.000 0.746 8 E HN 0.357 nan 8.360 nan 0.000 0.452 9 V N 1.252 121.174 119.914 0.014 0.000 2.287 9 V HA -0.278 3.842 4.120 0.000 0.000 0.248 9 V C 2.022 178.128 176.094 0.020 0.000 1.053 9 V CA 2.057 64.366 62.300 0.015 0.000 1.027 9 V CB -0.433 31.396 31.823 0.010 0.000 0.646 9 V HN 0.277 nan 8.190 nan 0.000 0.447 10 E N -0.422 119.788 120.200 0.018 0.000 2.110 10 E HA -0.268 4.082 4.350 0.000 0.000 0.193 10 E C 2.268 178.888 176.600 0.033 0.000 0.988 10 E CA 1.385 57.798 56.400 0.021 0.000 0.804 10 E CB -0.100 29.610 29.700 0.015 0.000 0.745 10 E HN 0.704 nan 8.360 nan 0.000 0.458 11 E N 0.700 120.918 120.200 0.030 0.000 2.072 11 E HA -0.179 4.171 4.350 0.000 0.000 0.191 11 E C 2.040 178.668 176.600 0.046 0.000 0.985 11 E CA 0.663 57.084 56.400 0.035 0.000 0.801 11 E CB 0.050 29.765 29.700 0.025 0.000 0.750 11 E HN 0.196 nan 8.360 nan 0.000 0.452 12 L N 0.655 121.903 121.223 0.042 0.000 2.056 12 L HA -0.161 4.179 4.340 0.000 0.000 0.207 12 L C 2.455 179.365 176.870 0.066 0.000 1.078 12 L CA 1.342 56.211 54.840 0.048 0.000 0.749 12 L CB -0.316 41.765 42.059 0.037 0.000 0.901 12 L HN 0.180 nan 8.230 nan 0.000 0.433 13 E N -0.455 119.781 120.200 0.061 0.000 2.085 13 E HA -0.202 4.148 4.350 0.000 0.000 0.194 13 E C 2.310 178.986 176.600 0.127 0.000 0.994 13 E CA 1.529 57.975 56.400 0.076 0.000 0.801 13 E CB -0.057 29.669 29.700 0.044 0.000 0.743 13 E HN 0.337 nan 8.360 nan 0.000 0.453 14 S N 0.531 116.305 115.700 0.123 0.000 2.383 14 S HA -0.177 4.293 4.470 0.000 0.000 0.227 14 S C 1.895 176.619 174.600 0.206 0.000 1.026 14 S CA 0.915 59.226 58.200 0.185 0.000 0.981 14 S CB -0.094 63.186 63.200 0.134 0.000 0.818 14 S HN 0.277 nan 8.310 nan 0.000 0.472 15 E N 0.490 120.779 120.200 0.149 0.000 2.106 15 E HA -0.117 4.233 4.350 0.000 0.000 0.192 15 E C 1.975 178.676 176.600 0.168 0.000 0.984 15 E CA 0.632 57.130 56.400 0.164 0.000 0.806 15 E CB -0.087 29.681 29.700 0.114 0.000 0.750 15 E HN 0.226 nan 8.360 nan 0.000 0.458 16 L N 1.067 122.377 121.223 0.145 0.000 2.013 16 L HA -0.206 4.134 4.340 0.000 0.000 0.212 16 L C 2.065 179.046 176.870 0.185 0.000 1.073 16 L CA 1.943 56.860 54.840 0.129 0.000 0.753 16 L CB -0.794 41.336 42.059 0.118 0.000 0.890 16 L HN 0.453 nan 8.230 nan 0.000 0.432 17 W N -0.786 120.537 121.300 0.039 0.000 2.388 17 W HA -0.306 4.354 4.660 -0.000 0.000 0.294 17 W C 2.578 179.129 176.519 0.053 0.000 1.212 17 W CA 1.478 58.844 57.345 0.036 0.000 1.271 17 W CB -0.262 29.223 29.460 0.040 0.000 1.126 17 W HN 0.475 nan 8.180 nan 0.000 0.535 18 H N 0.924 119.955 119.070 -0.065 0.000 2.321 18 H HA -0.186 4.370 4.556 0.000 0.000 0.300 18 H C 2.241 177.463 175.328 -0.177 0.000 1.087 18 H CA 2.987 58.901 56.048 -0.223 0.000 1.319 18 H CB -0.804 28.900 29.762 -0.096 0.000 1.379 18 H HN 0.167 nan 8.280 nan 0.000 0.501 19 L N 0.054 121.071 121.223 -0.343 0.000 2.093 19 L HA -0.091 4.249 4.340 0.000 0.000 0.208 19 L C 2.484 179.220 176.870 -0.222 0.000 1.085 19 L CA 1.442 56.077 54.840 -0.341 0.000 0.755 19 L CB -0.403 41.572 42.059 -0.141 0.000 0.904 19 L HN 0.408 nan 8.230 nan 0.000 0.435 20 E N 0.139 120.266 120.200 -0.122 0.000 2.110 20 E HA -0.200 4.150 4.350 0.000 0.000 0.193 20 E C 1.883 178.384 176.600 -0.165 0.000 0.988 20 E CA 1.053 57.414 56.400 -0.065 0.000 0.804 20 E CB -0.085 29.670 29.700 0.091 0.000 0.745 20 E HN 0.477 nan 8.360 nan 0.000 0.458 21 N N 0.705 119.201 118.700 -0.341 0.000 2.188 21 N HA -0.129 4.611 4.740 0.000 0.000 0.184 21 N C 1.661 177.004 175.510 -0.278 0.000 1.018 21 N CA 0.729 53.542 53.050 -0.395 0.000 0.858 21 N CB -0.044 38.054 38.487 -0.648 0.000 0.989 21 N HN 0.142 nan 8.380 nan 0.000 0.426 22 E N 0.878 120.882 120.200 -0.326 0.000 2.110 22 E HA -0.071 4.279 4.350 0.000 0.000 0.193 22 E C 2.095 178.599 176.600 -0.160 0.000 0.988 22 E CA 0.367 56.613 56.400 -0.256 0.000 0.804 22 E CB -0.181 29.307 29.700 -0.354 0.000 0.745 22 E HN 0.086 nan 8.360 nan 0.000 0.458 23 V N 1.404 121.232 119.914 -0.144 0.000 2.295 23 V HA -0.283 3.837 4.120 0.000 0.000 0.246 23 V C 2.453 178.504 176.094 -0.072 0.000 1.049 23 V CA 1.887 64.134 62.300 -0.088 0.000 1.024 23 V CB -0.832 30.952 31.823 -0.066 0.000 0.648 23 V HN 0.265 nan 8.190 nan 0.000 0.447 24 A N -0.227 122.545 122.820 -0.079 0.000 1.883 24 A HA -0.294 4.026 4.320 0.000 0.000 0.217 24 A C 2.389 179.939 177.584 -0.058 0.000 1.186 24 A CA 2.294 54.295 52.037 -0.058 0.000 0.624 24 A CB -0.617 18.347 19.000 -0.060 0.000 0.822 24 A HN 0.495 nan 8.150 nan 0.000 0.444 25 R N -0.481 119.972 120.500 -0.077 0.000 2.080 25 R HA -0.087 4.253 4.340 0.000 0.000 0.236 25 R C 2.009 178.280 176.300 -0.049 0.000 1.137 25 R CA 1.767 57.830 56.100 -0.063 0.000 0.943 25 R CB -0.444 29.811 30.300 -0.074 0.000 0.846 25 R HN 0.513 nan 8.270 nan 0.000 0.431 26 L N 0.434 121.624 121.223 -0.054 0.000 2.191 26 L HA -0.132 4.208 4.340 0.000 0.000 0.212 26 L C 2.179 179.030 176.870 -0.031 0.000 1.103 26 L CA 1.311 56.126 54.840 -0.041 0.000 0.769 26 L CB -0.276 41.757 42.059 -0.044 0.000 0.908 26 L HN 0.300 nan 8.230 nan 0.000 0.438 27 E N -0.092 120.089 120.200 -0.032 0.000 2.152 27 E HA -0.211 4.139 4.350 0.000 0.000 0.192 27 E C 2.063 178.652 176.600 -0.019 0.000 0.983 27 E CA 0.700 57.087 56.400 -0.023 0.000 0.818 27 E CB 0.116 29.803 29.700 -0.021 0.000 0.758 27 E HN 0.342 nan 8.360 nan 0.000 0.467 28 K N 1.094 121.482 120.400 -0.021 0.000 2.001 28 K HA -0.189 4.131 4.320 0.000 0.000 0.208 28 K C 2.460 179.051 176.600 -0.015 0.000 1.048 28 K CA 1.753 58.030 56.287 -0.017 0.000 0.932 28 K CB -0.043 32.446 32.500 -0.018 0.000 0.715 28 K HN 0.084 nan 8.250 nan 0.000 0.437 29 E N 1.610 121.799 120.200 -0.018 0.000 2.118 29 E HA -0.271 4.079 4.350 0.000 0.000 0.195 29 E C 1.649 178.241 176.600 -0.013 0.000 0.992 29 E CA 1.775 58.165 56.400 -0.016 0.000 0.804 29 E CB -1.123 28.566 29.700 -0.018 0.000 0.741 29 E HN 0.518 nan 8.360 nan 0.000 0.458 30 N N 0.167 118.858 118.700 -0.015 0.000 2.106 30 N HA -0.089 4.651 4.740 0.000 0.000 0.188 30 N C 2.293 177.798 175.510 -0.010 0.000 1.029 30 N CA 1.728 54.771 53.050 -0.012 0.000 0.848 30 N CB -0.284 38.196 38.487 -0.013 0.000 1.007 30 N HN 0.417 nan 8.380 nan 0.000 0.423 31 A N 1.041 123.855 122.820 -0.009 0.000 1.892 31 A HA -0.210 4.110 4.320 0.000 0.000 0.218 31 A C 2.142 179.722 177.584 -0.006 0.000 1.188 31 A CA 1.865 53.897 52.037 -0.007 0.000 0.631 31 A CB -0.804 18.192 19.000 -0.007 0.000 0.822 31 A HN 0.446 nan 8.150 nan 0.000 0.447 32 E N -0.402 119.793 120.200 -0.007 0.000 2.038 32 E HA -0.197 4.153 4.350 0.000 0.000 0.195 32 E C 2.087 178.684 176.600 -0.006 0.000 1.000 32 E CA 1.461 57.857 56.400 -0.006 0.000 0.803 32 E CB -0.933 28.763 29.700 -0.007 0.000 0.750 32 E HN 0.553 nan 8.360 nan 0.000 0.448 33 C N 0.599 119.895 119.300 -0.007 0.000 2.422 33 C HA -0.101 4.359 4.460 0.000 0.000 0.279 33 C C 2.694 177.681 174.990 -0.005 0.000 1.305 33 C CA 2.179 61.194 59.018 -0.006 0.000 1.757 33 C CB -1.331 26.405 27.740 -0.007 0.000 1.962 33 C HN 0.599 nan 8.230 nan 0.000 0.499 34 E N 0.752 120.949 120.200 -0.005 0.000 2.028 34 E HA 0.198 4.548 4.350 0.000 0.000 0.191 34 E C 1.460 178.057 176.600 -0.004 0.000 0.988 34 E CA 1.320 57.717 56.400 -0.005 0.000 0.799 34 E CB -1.085 28.612 29.700 -0.005 0.000 0.755 34 E HN 1.014 nan 8.360 nan 0.000 0.447 35 A N 0.000 122.818 122.820 -0.004 0.000 0.000 35 A HA 0.000 4.320 4.320 0.000 0.000 0.000 35 A CA 0.000 52.035 52.037 -0.003 0.000 0.000 35 A CB 0.000 18.998 19.000 -0.003 0.000 0.000 35 A HN 0.000 nan 8.150 nan 0.000 0.000