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 1kd8_1_E DATA FIRST_RESID 1 DATA SEQUENCE KVKQLKAKVE ELKSKLWHLK NKVARLKKKN AECK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.601 176.600 0.002 0.000 0.988 1 K CA 0.000 56.288 56.287 0.002 0.000 0.838 1 K CB 0.000 32.501 32.500 0.002 0.000 1.064 2 V N 2.419 122.334 119.914 0.001 0.000 2.332 2 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 2 V C 1.955 178.049 176.094 0.001 0.000 1.055 2 V CA 2.330 64.630 62.300 0.001 0.000 1.038 2 V CB -0.349 31.474 31.823 0.000 0.000 0.651 2 V HN 0.272 nan 8.190 nan 0.000 0.450 3 K N -0.339 120.061 120.400 0.001 0.000 2.057 3 K HA -0.204 4.116 4.320 -0.000 0.000 0.206 3 K C 2.608 179.210 176.600 0.002 0.000 1.050 3 K CA 1.744 58.031 56.287 0.001 0.000 0.935 3 K CB -0.367 32.133 32.500 0.001 0.000 0.715 3 K HN 0.613 nan 8.250 nan 0.000 0.439 4 Q N 1.235 121.037 119.800 0.003 0.000 2.084 4 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 4 Q C 2.055 178.058 176.000 0.005 0.000 0.978 4 Q CA 1.550 57.356 55.803 0.005 0.000 0.844 4 Q CB -0.940 27.801 28.738 0.005 0.000 0.898 4 Q HN 0.327 nan 8.270 nan 0.000 0.426 5 L N -0.227 120.998 121.223 0.004 0.000 2.083 5 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 5 L C 2.772 179.645 176.870 0.004 0.000 1.083 5 L CA 1.710 56.552 54.840 0.005 0.000 0.752 5 L CB -0.235 41.826 42.059 0.004 0.000 0.899 5 L HN 0.392 nan 8.230 nan 0.000 0.433 6 K N -0.107 120.294 120.400 0.002 0.000 2.097 6 K HA -0.113 4.207 4.320 -0.000 0.000 0.205 6 K C 2.220 178.821 176.600 0.002 0.000 1.050 6 K CA 1.234 57.521 56.287 0.000 0.000 0.938 6 K CB -0.179 32.320 32.500 -0.002 0.000 0.718 6 K HN 0.277 nan 8.250 nan 0.000 0.442 7 A N 1.665 124.488 122.820 0.004 0.000 1.930 7 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 7 A C 2.023 179.613 177.584 0.011 0.000 1.175 7 A CA 1.639 53.680 52.037 0.007 0.000 0.627 7 A CB -0.280 18.725 19.000 0.007 0.000 0.815 7 A HN 0.104 nan 8.150 nan 0.000 0.443 8 K N 0.128 120.534 120.400 0.011 0.000 2.057 8 K HA -0.065 4.255 4.320 -0.000 0.000 0.207 8 K C 1.630 178.239 176.600 0.015 0.000 1.049 8 K CA 1.904 58.200 56.287 0.014 0.000 0.931 8 K CB -0.822 31.685 32.500 0.012 0.000 0.714 8 K HN 0.165 nan 8.250 nan 0.000 0.440 9 V N 1.655 121.575 119.914 0.011 0.000 2.332 9 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 9 V C 2.242 178.342 176.094 0.010 0.000 1.055 9 V CA 2.112 64.418 62.300 0.009 0.000 1.038 9 V CB -0.498 31.327 31.823 0.003 0.000 0.651 9 V HN 0.387 nan 8.190 nan 0.000 0.450 10 E N -0.228 119.977 120.200 0.007 0.000 2.106 10 E HA -0.232 4.118 4.350 -0.000 0.000 0.192 10 E C 2.176 178.790 176.600 0.023 0.000 0.984 10 E CA 1.210 57.614 56.400 0.005 0.000 0.806 10 E CB -0.249 29.451 29.700 -0.001 0.000 0.750 10 E HN 0.749 nan 8.360 nan 0.000 0.458 11 E N 0.757 120.976 120.200 0.031 0.000 2.051 11 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 11 E C 2.249 178.885 176.600 0.060 0.000 0.991 11 E CA 0.733 57.161 56.400 0.048 0.000 0.799 11 E CB -0.027 29.696 29.700 0.039 0.000 0.748 11 E HN 0.183 nan 8.360 nan 0.000 0.449 12 L N 0.382 121.632 121.223 0.045 0.000 2.093 12 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 12 L C 2.572 179.475 176.870 0.055 0.000 1.085 12 L CA 1.084 55.953 54.840 0.048 0.000 0.755 12 L CB -0.207 41.872 42.059 0.034 0.000 0.904 12 L HN 0.056 nan 8.230 nan 0.000 0.435 13 K N -0.570 119.855 120.400 0.042 0.000 2.097 13 K HA -0.095 4.225 4.320 -0.000 0.000 0.205 13 K C 2.298 178.941 176.600 0.071 0.000 1.050 13 K CA 1.318 57.628 56.287 0.038 0.000 0.938 13 K CB -0.073 32.428 32.500 0.002 0.000 0.718 13 K HN 0.133 nan 8.250 nan 0.000 0.442 14 S N 1.190 116.941 115.700 0.085 0.000 2.368 14 S HA -0.149 4.321 4.470 -0.000 0.000 0.225 14 S C 1.875 176.585 174.600 0.183 0.000 1.030 14 S CA 1.208 59.498 58.200 0.148 0.000 0.999 14 S CB -0.070 63.238 63.200 0.180 0.000 0.844 14 S HN 0.281 nan 8.310 nan 0.000 0.459 15 K N 0.623 121.130 120.400 0.178 0.000 2.057 15 K HA -0.081 4.239 4.320 -0.000 0.000 0.207 15 K C 2.102 178.780 176.600 0.130 0.000 1.049 15 K CA 1.002 57.398 56.287 0.182 0.000 0.931 15 K CB -0.244 32.327 32.500 0.118 0.000 0.714 15 K HN 0.182 nan 8.250 nan 0.000 0.440 16 L N 0.442 121.727 121.223 0.104 0.000 2.046 16 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 16 L C 2.022 178.959 176.870 0.110 0.000 1.077 16 L CA 1.742 56.635 54.840 0.088 0.000 0.747 16 L CB -0.671 41.433 42.059 0.075 0.000 0.896 16 L HN 0.422 nan 8.230 nan 0.000 0.432 17 W N 0.027 121.261 121.300 -0.110 0.000 2.335 17 W HA -0.253 4.407 4.660 -0.000 0.000 0.311 17 W C 2.658 179.079 176.519 -0.165 0.000 1.213 17 W CA 2.251 59.492 57.345 -0.174 0.000 1.274 17 W CB -0.611 28.680 29.460 -0.281 0.000 1.148 17 W HN 0.322 nan 8.180 nan 0.000 0.498 18 H N -0.128 118.846 119.070 -0.159 0.000 2.387 18 H HA -0.104 4.452 4.556 -0.000 0.000 0.299 18 H C 2.377 177.584 175.328 -0.203 0.000 1.090 18 H CA 2.010 57.849 56.048 -0.348 0.000 1.332 18 H CB -0.903 28.729 29.762 -0.216 0.000 1.386 18 H HN 0.254 nan 8.280 nan 0.000 0.516 19 L N 0.599 121.831 121.223 0.014 0.000 2.056 19 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 19 L C 2.544 179.401 176.870 -0.022 0.000 1.078 19 L CA 1.151 55.992 54.840 0.001 0.000 0.749 19 L CB -0.196 41.876 42.059 0.022 0.000 0.901 19 L HN 0.137 nan 8.230 nan 0.000 0.433 20 K N -0.249 120.140 120.400 -0.019 0.000 2.097 20 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 20 K C 1.868 178.442 176.600 -0.044 0.000 1.049 20 K CA 1.251 57.534 56.287 -0.007 0.000 0.933 20 K CB -0.193 32.334 32.500 0.045 0.000 0.717 20 K HN 0.301 nan 8.250 nan 0.000 0.442 21 N N 1.167 119.790 118.700 -0.128 0.000 2.188 21 N HA -0.156 4.583 4.740 -0.000 0.000 0.184 21 N C 1.612 177.067 175.510 -0.092 0.000 1.018 21 N CA 1.100 54.063 53.050 -0.145 0.000 0.858 21 N CB -0.050 38.259 38.487 -0.297 0.000 0.989 21 N HN 0.194 nan 8.380 nan 0.000 0.426 22 K N 0.835 121.185 120.400 -0.082 0.000 2.057 22 K HA -0.000 4.320 4.320 -0.000 0.000 0.206 22 K C 1.823 178.402 176.600 -0.036 0.000 1.050 22 K CA 0.656 56.910 56.287 -0.056 0.000 0.935 22 K CB 0.038 32.510 32.500 -0.047 0.000 0.715 22 K HN -0.136 nan 8.250 nan 0.000 0.439 23 V N 1.181 121.079 119.914 -0.027 0.000 2.343 23 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 23 V C 2.353 178.439 176.094 -0.013 0.000 1.051 23 V CA 2.000 64.291 62.300 -0.015 0.000 1.036 23 V CB -0.621 31.198 31.823 -0.007 0.000 0.654 23 V HN 0.504 nan 8.190 nan 0.000 0.451 24 A N 0.003 122.814 122.820 -0.015 0.000 1.933 24 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 24 A C 2.405 179.982 177.584 -0.012 0.000 1.175 24 A CA 2.136 54.167 52.037 -0.009 0.000 0.628 24 A CB -0.578 18.419 19.000 -0.006 0.000 0.814 24 A HN 0.518 nan 8.150 nan 0.000 0.444 25 R N -0.350 120.137 120.500 -0.021 0.000 2.075 25 R HA -0.032 4.308 4.340 -0.000 0.000 0.232 25 R C 1.881 178.171 176.300 -0.016 0.000 1.126 25 R CA 1.495 57.582 56.100 -0.021 0.000 0.963 25 R CB -0.377 29.905 30.300 -0.031 0.000 0.858 25 R HN 0.505 nan 8.270 nan 0.000 0.435 26 L N 0.537 121.750 121.223 -0.016 0.000 2.141 26 L HA -0.109 4.231 4.340 -0.000 0.000 0.209 26 L C 2.395 179.260 176.870 -0.008 0.000 1.094 26 L CA 1.341 56.174 54.840 -0.013 0.000 0.763 26 L CB -0.216 41.835 42.059 -0.013 0.000 0.908 26 L HN 0.163 nan 8.230 nan 0.000 0.437 27 K N 0.019 120.415 120.400 -0.007 0.000 2.155 27 K HA -0.184 4.136 4.320 -0.000 0.000 0.203 27 K C 2.146 178.744 176.600 -0.003 0.000 1.052 27 K CA 0.951 57.236 56.287 -0.004 0.000 0.948 27 K CB 0.019 32.518 32.500 -0.002 0.000 0.728 27 K HN 0.162 nan 8.250 nan 0.000 0.448 28 K N 1.114 121.512 120.400 -0.004 0.000 2.062 28 K HA -0.120 4.200 4.320 -0.000 0.000 0.205 28 K C 1.835 178.432 176.600 -0.004 0.000 1.051 28 K CA 1.106 57.391 56.287 -0.003 0.000 0.941 28 K CB 0.213 32.711 32.500 -0.004 0.000 0.719 28 K HN -0.140 nan 8.250 nan 0.000 0.440 29 K N 1.151 121.548 120.400 -0.006 0.000 2.026 29 K HA -0.111 4.209 4.320 -0.000 0.000 0.208 29 K C 1.897 178.494 176.600 -0.005 0.000 1.048 29 K CA 1.152 57.435 56.287 -0.006 0.000 0.929 29 K CB -0.497 31.998 32.500 -0.008 0.000 0.713 29 K HN 0.296 nan 8.250 nan 0.000 0.439 30 N N 0.761 119.459 118.700 -0.005 0.000 2.120 30 N HA -0.142 4.598 4.740 -0.000 0.000 0.188 30 N C 1.749 177.258 175.510 -0.002 0.000 1.024 30 N CA 1.385 54.433 53.050 -0.003 0.000 0.852 30 N CB -0.054 38.431 38.487 -0.003 0.000 1.003 30 N HN 0.171 nan 8.380 nan 0.000 0.424 31 A N 1.446 124.265 122.820 -0.002 0.000 1.933 31 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 31 A C 2.040 179.623 177.584 -0.001 0.000 1.175 31 A CA 1.263 53.300 52.037 -0.001 0.000 0.628 31 A CB -0.396 18.604 19.000 -0.000 0.000 0.814 31 A HN 0.354 nan 8.150 nan 0.000 0.444 32 E N -1.109 119.090 120.200 -0.002 0.000 2.106 32 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 32 E C 2.014 178.613 176.600 -0.002 0.000 0.984 32 E CA 1.040 57.439 56.400 -0.002 0.000 0.806 32 E CB -0.386 29.313 29.700 -0.002 0.000 0.750 32 E HN 0.677 nan 8.360 nan 0.000 0.458 33 C N 1.631 120.929 119.300 -0.002 0.000 2.419 33 C HA -0.032 4.428 4.460 -0.000 0.000 0.281 33 C C 1.368 176.357 174.990 -0.002 0.000 1.336 33 C CA 0.234 59.251 59.018 -0.002 0.000 1.770 33 C CB -0.692 27.046 27.740 -0.003 0.000 1.929 33 C HN 0.148 nan 8.230 nan 0.000 0.509 34 K N 0.000 120.399 120.400 -0.001 0.000 2.780 34 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 34 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 34 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 34 K HN 0.000 nan 8.250 nan 0.000 0.543