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_A DATA FIRST_RESID 1 DATA SEQUENCE EVKQLEAEVE EIESEVWHLE 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 0.000 176.598 176.600 -0.004 0.000 1.382 1 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 1 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 2 V N 1.380 121.292 119.914 -0.003 0.000 2.685 2 V HA 0.032 4.152 4.120 0.000 0.000 0.244 2 V C 2.582 178.673 176.094 -0.004 0.000 1.054 2 V CA 2.124 64.422 62.300 -0.004 0.000 1.076 2 V CB -0.175 31.647 31.823 -0.002 0.000 0.725 2 V HN 0.570 nan 8.190 nan 0.000 0.467 3 K N 0.282 120.680 120.400 -0.003 0.000 2.113 3 K HA -0.288 4.032 4.320 0.000 0.000 0.208 3 K C 2.171 178.768 176.600 -0.006 0.000 1.047 3 K CA 2.466 58.751 56.287 -0.003 0.000 0.928 3 K CB -1.391 31.108 32.500 -0.002 0.000 0.716 3 K HN 0.655 nan 8.250 nan 0.000 0.446 4 Q N 0.306 120.102 119.800 -0.007 0.000 2.119 4 Q HA 0.133 4.473 4.340 0.000 0.000 0.201 4 Q C 2.315 178.307 176.000 -0.012 0.000 0.972 4 Q CA 1.477 57.274 55.803 -0.009 0.000 0.847 4 Q CB -0.337 28.396 28.738 -0.008 0.000 0.903 4 Q HN 0.483 nan 8.270 nan 0.000 0.433 5 L N 0.433 121.649 121.223 -0.012 0.000 2.072 5 L HA -0.077 4.263 4.340 0.000 0.000 0.205 5 L C 2.351 179.210 176.870 -0.018 0.000 1.079 5 L CA 1.983 56.814 54.840 -0.015 0.000 0.752 5 L CB -1.088 40.964 42.059 -0.012 0.000 0.906 5 L HN 0.591 nan 8.230 nan 0.000 0.436 6 E N -0.101 120.090 120.200 -0.014 0.000 2.153 6 E HA -0.164 4.186 4.350 0.000 0.000 0.194 6 E C 2.206 178.794 176.600 -0.020 0.000 0.988 6 E CA 1.074 57.466 56.400 -0.014 0.000 0.811 6 E CB 0.029 29.726 29.700 -0.006 0.000 0.746 6 E HN 0.453 nan 8.360 nan 0.000 0.466 7 A N 1.412 124.222 122.820 -0.018 0.000 1.897 7 A HA -0.225 4.095 4.320 0.000 0.000 0.215 7 A C 2.064 179.628 177.584 -0.033 0.000 1.181 7 A CA 1.501 53.526 52.037 -0.020 0.000 0.620 7 A CB -0.375 18.617 19.000 -0.014 0.000 0.821 7 A HN 0.250 nan 8.150 nan 0.000 0.443 8 E N -0.156 120.025 120.200 -0.033 0.000 2.110 8 E HA -0.132 4.218 4.350 0.000 0.000 0.193 8 E C 1.792 178.356 176.600 -0.061 0.000 0.988 8 E CA 1.393 57.768 56.400 -0.041 0.000 0.804 8 E CB -0.155 29.526 29.700 -0.033 0.000 0.745 8 E HN 0.267 nan 8.360 nan 0.000 0.458 9 V N 1.359 121.237 119.914 -0.059 0.000 2.343 9 V HA -0.265 3.855 4.120 0.000 0.000 0.247 9 V C 2.195 178.214 176.094 -0.124 0.000 1.051 9 V CA 2.229 64.480 62.300 -0.081 0.000 1.036 9 V CB -0.502 31.286 31.823 -0.058 0.000 0.654 9 V HN 0.331 nan 8.190 nan 0.000 0.451 10 E N -0.223 119.917 120.200 -0.100 0.000 2.058 10 E HA -0.258 4.092 4.350 0.000 0.000 0.194 10 E C 2.250 178.753 176.600 -0.162 0.000 0.997 10 E CA 1.637 57.960 56.400 -0.127 0.000 0.801 10 E CB -0.141 29.525 29.700 -0.057 0.000 0.746 10 E HN 0.709 nan 8.360 nan 0.000 0.450 11 E N 0.421 120.558 120.200 -0.105 0.000 2.077 11 E HA -0.178 4.172 4.350 0.000 0.000 0.193 11 E C 2.166 178.693 176.600 -0.121 0.000 0.989 11 E CA 0.947 57.293 56.400 -0.089 0.000 0.800 11 E CB -0.106 29.562 29.700 -0.054 0.000 0.746 11 E HN 0.308 nan 8.360 nan 0.000 0.452 12 I N 0.925 121.414 120.570 -0.136 0.000 2.286 12 I HA -0.213 3.957 4.170 0.000 0.000 0.245 12 I C 2.615 178.586 176.117 -0.243 0.000 1.104 12 I CA 1.027 62.241 61.300 -0.142 0.000 1.397 12 I CB -0.186 37.746 38.000 -0.113 0.000 1.072 12 I HN 0.075 nan 8.210 nan 0.000 0.417 13 E N 0.733 120.714 120.200 -0.365 0.000 2.160 13 E HA -0.258 4.092 4.350 0.000 0.000 0.195 13 E C 2.262 178.240 176.600 -1.036 0.000 0.991 13 E CA 1.498 57.486 56.400 -0.687 0.000 0.810 13 E CB 0.019 29.263 29.700 -0.760 0.000 0.742 13 E HN 0.339 nan 8.360 nan 0.000 0.466 14 S N -0.025 115.270 115.700 -0.674 0.000 2.368 14 S HA -0.177 4.294 4.470 0.000 0.000 0.225 14 S C 1.796 176.378 174.600 -0.030 0.000 1.030 14 S CA 1.226 59.221 58.200 -0.342 0.000 0.999 14 S CB -0.255 62.914 63.200 -0.053 0.000 0.844 14 S HN 0.278 nan 8.310 nan 0.000 0.459 15 E N 0.761 120.941 120.200 -0.033 0.000 2.077 15 E HA -0.076 4.274 4.350 0.000 0.000 0.193 15 E C 2.315 178.943 176.600 0.047 0.000 0.989 15 E CA 1.113 57.551 56.400 0.063 0.000 0.800 15 E CB -0.765 28.934 29.700 -0.002 0.000 0.746 15 E HN 0.456 nan 8.360 nan 0.000 0.452 16 V N 0.582 120.448 119.914 -0.080 0.000 2.295 16 V HA -0.239 3.881 4.120 0.000 0.000 0.246 16 V C 2.210 178.351 176.094 0.079 0.000 1.049 16 V CA 1.692 63.965 62.300 -0.045 0.000 1.024 16 V CB -0.641 31.101 31.823 -0.135 0.000 0.648 16 V HN 0.295 nan 8.190 nan 0.000 0.447 17 W N 0.078 121.347 121.300 -0.052 0.000 2.338 17 W HA -0.140 4.520 4.660 -0.000 0.000 0.304 17 W C 2.677 179.106 176.519 -0.151 0.000 1.212 17 W CA 1.457 58.724 57.345 -0.132 0.000 1.264 17 W CB -1.487 27.835 29.460 -0.229 0.000 1.142 17 W HN 0.422 nan 8.180 nan 0.000 0.512 18 H N -0.502 118.708 119.070 0.232 0.000 2.389 18 H HA -0.040 4.516 4.556 0.000 0.000 0.299 18 H C 2.347 177.728 175.328 0.089 0.000 1.081 18 H CA 1.418 57.545 56.048 0.132 0.000 1.345 18 H CB -0.559 29.259 29.762 0.093 0.000 1.393 18 H HN 0.157 nan 8.280 nan 0.000 0.520 19 L N 0.503 121.836 121.223 0.183 0.000 2.109 19 L HA -0.118 4.222 4.340 0.000 0.000 0.207 19 L C 2.369 179.295 176.870 0.093 0.000 1.086 19 L CA 0.947 55.854 54.840 0.112 0.000 0.760 19 L CB -0.291 41.815 42.059 0.078 0.000 0.910 19 L HN 0.257 nan 8.230 nan 0.000 0.437 20 E N 0.199 120.460 120.200 0.103 0.000 2.077 20 E HA -0.203 4.147 4.350 0.000 0.000 0.193 20 E C 1.868 178.505 176.600 0.063 0.000 0.989 20 E CA 1.117 57.566 56.400 0.082 0.000 0.800 20 E CB -0.095 29.667 29.700 0.105 0.000 0.746 20 E HN 0.485 nan 8.360 nan 0.000 0.452 21 N N 1.033 119.775 118.700 0.071 0.000 2.120 21 N HA -0.195 4.545 4.740 0.000 0.000 0.188 21 N C 1.739 177.283 175.510 0.056 0.000 1.024 21 N CA 1.075 54.157 53.050 0.054 0.000 0.852 21 N CB -0.280 38.248 38.487 0.067 0.000 1.003 21 N HN 0.292 nan 8.380 nan 0.000 0.424 22 E N 0.727 120.971 120.200 0.072 0.000 2.077 22 E HA -0.097 4.253 4.350 0.000 0.000 0.193 22 E C 1.772 178.397 176.600 0.041 0.000 0.989 22 E CA 0.798 57.232 56.400 0.057 0.000 0.800 22 E CB 0.076 29.812 29.700 0.061 0.000 0.746 22 E HN -0.016 nan 8.360 nan 0.000 0.452 23 V N 1.262 121.201 119.914 0.041 0.000 2.287 23 V HA -0.317 3.804 4.120 0.000 0.000 0.248 23 V C 2.460 178.569 176.094 0.025 0.000 1.053 23 V CA 1.952 64.270 62.300 0.031 0.000 1.027 23 V CB -0.847 30.995 31.823 0.032 0.000 0.646 23 V HN 0.505 nan 8.190 nan 0.000 0.447 24 A N -0.489 122.346 122.820 0.025 0.000 1.908 24 A HA -0.250 4.070 4.320 0.000 0.000 0.218 24 A C 2.382 179.976 177.584 0.016 0.000 1.181 24 A CA 1.996 54.044 52.037 0.017 0.000 0.627 24 A CB -0.510 18.498 19.000 0.014 0.000 0.818 24 A HN 0.503 nan 8.150 nan 0.000 0.445 25 R N -0.851 119.661 120.500 0.020 0.000 2.075 25 R HA 0.030 4.370 4.340 0.000 0.000 0.232 25 R C 2.077 178.386 176.300 0.016 0.000 1.126 25 R CA 1.320 57.430 56.100 0.017 0.000 0.963 25 R CB -0.417 29.896 30.300 0.022 0.000 0.858 25 R HN 0.516 nan 8.270 nan 0.000 0.435 26 L N 0.520 121.753 121.223 0.018 0.000 2.141 26 L HA -0.162 4.178 4.340 0.000 0.000 0.209 26 L C 2.127 179.004 176.870 0.012 0.000 1.094 26 L CA 1.328 56.177 54.840 0.015 0.000 0.763 26 L CB -0.287 41.782 42.059 0.017 0.000 0.908 26 L HN 0.246 nan 8.230 nan 0.000 0.437 27 E N -0.058 120.150 120.200 0.013 0.000 2.106 27 E HA -0.246 4.105 4.350 0.000 0.000 0.192 27 E C 2.090 178.695 176.600 0.008 0.000 0.984 27 E CA 0.861 57.267 56.400 0.010 0.000 0.806 27 E CB 0.048 29.754 29.700 0.011 0.000 0.750 27 E HN 0.344 nan 8.360 nan 0.000 0.458 28 K N 1.352 121.757 120.400 0.008 0.000 2.002 28 K HA -0.199 4.121 4.320 0.000 0.000 0.209 28 K C 1.896 178.500 176.600 0.006 0.000 1.048 28 K CA 1.450 57.740 56.287 0.007 0.000 0.930 28 K CB 0.077 32.581 32.500 0.007 0.000 0.714 28 K HN 0.045 nan 8.250 nan 0.000 0.438 29 E N 0.421 120.626 120.200 0.008 0.000 2.085 29 E HA -0.224 4.126 4.350 0.000 0.000 0.194 29 E C 2.013 178.617 176.600 0.006 0.000 0.994 29 E CA 1.124 57.528 56.400 0.007 0.000 0.801 29 E CB -0.198 29.507 29.700 0.008 0.000 0.743 29 E HN 0.398 nan 8.360 nan 0.000 0.453 30 N N 0.719 119.423 118.700 0.007 0.000 2.120 30 N HA -0.161 4.579 4.740 0.000 0.000 0.188 30 N C 1.902 177.415 175.510 0.005 0.000 1.024 30 N CA 1.279 54.333 53.050 0.006 0.000 0.852 30 N CB 0.008 38.499 38.487 0.007 0.000 1.003 30 N HN 0.097 nan 8.380 nan 0.000 0.424 31 A N 1.187 124.010 122.820 0.005 0.000 1.883 31 A HA -0.170 4.150 4.320 0.000 0.000 0.217 31 A C 2.061 179.647 177.584 0.004 0.000 1.186 31 A CA 1.502 53.541 52.037 0.004 0.000 0.624 31 A CB -0.630 18.373 19.000 0.004 0.000 0.822 31 A HN 0.493 nan 8.150 nan 0.000 0.444 32 E N -1.070 119.132 120.200 0.004 0.000 2.023 32 E HA -0.241 4.109 4.350 0.000 0.000 0.196 32 E C 2.162 178.764 176.600 0.003 0.000 1.003 32 E CA 1.372 57.774 56.400 0.003 0.000 0.809 32 E CB -0.477 29.226 29.700 0.003 0.000 0.755 32 E HN 0.675 nan 8.360 nan 0.000 0.449 33 C N 1.281 120.583 119.300 0.004 0.000 2.413 33 C HA -0.158 4.302 4.460 0.000 0.000 0.276 33 C C 2.433 177.425 174.990 0.003 0.000 1.236 33 C CA 1.125 60.145 59.018 0.003 0.000 1.735 33 C CB -0.794 26.948 27.740 0.004 0.000 2.031 33 C HN 0.407 nan 8.230 nan 0.000 0.474 34 E N 0.171 120.373 120.200 0.003 0.000 2.274 34 E HA 0.062 4.412 4.350 0.000 0.000 0.194 34 E C 1.084 177.685 176.600 0.002 0.000 0.996 34 E CA 0.660 57.062 56.400 0.003 0.000 0.840 34 E CB -0.004 29.698 29.700 0.003 0.000 0.772 34 E HN 0.754 nan 8.360 nan 0.000 0.491 35 A N 0.000 122.821 122.820 0.002 0.000 0.000 35 A HA 0.000 4.320 4.320 0.000 0.000 0.000 35 A CA 0.000 52.038 52.037 0.002 0.000 0.000 35 A CB 0.000 19.001 19.000 0.002 0.000 0.000 35 A HN 0.000 nan 8.150 nan 0.000 0.000