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_B DATA FIRST_RESID 1 DATA SEQUENCE KVKQLKAKVE ELKSKLWHLK NKVARLKKKN AECKA 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 4.320 4.320 0.000 0.000 0.191 1 K C 0.000 176.600 176.600 0.000 0.000 0.988 1 K CA 0.000 56.287 56.287 0.000 0.000 0.838 1 K CB 0.000 32.500 32.500 0.000 0.000 1.064 2 V N 2.599 122.513 119.914 -0.000 0.000 2.357 2 V HA -0.361 3.759 4.120 0.000 0.000 0.257 2 V C 2.580 178.674 176.094 -0.000 0.000 1.082 2 V CA 3.087 65.387 62.300 -0.000 0.000 1.078 2 V CB -1.127 30.696 31.823 -0.000 0.000 0.663 2 V HN 0.603 8.793 8.190 0.000 0.000 0.455 3 K N -0.737 119.662 120.400 -0.000 0.000 1.985 3 K HA -0.233 4.087 4.320 0.000 0.000 0.210 3 K C 2.337 178.937 176.600 0.000 0.000 1.047 3 K CA 2.508 58.795 56.287 -0.000 0.000 0.932 3 K CB -1.491 31.009 32.500 -0.000 0.000 0.716 3 K HN 0.627 8.877 8.250 0.000 0.000 0.439 4 Q N 0.822 120.622 119.800 0.000 0.000 2.133 4 Q HA -0.103 4.237 4.340 0.000 0.000 0.208 4 Q C 2.429 178.430 176.000 0.001 0.000 0.991 4 Q CA 2.075 57.878 55.803 0.000 0.000 0.867 4 Q CB -0.918 27.820 28.738 0.000 0.000 0.911 4 Q HN 0.647 8.917 8.270 0.000 0.000 0.417 5 L N -0.204 121.019 121.223 0.001 0.000 1.988 5 L HA -0.216 4.124 4.340 0.000 0.000 0.207 5 L C 2.928 179.799 176.870 0.002 0.000 1.071 5 L CA 1.786 56.627 54.840 0.001 0.000 0.744 5 L CB -0.555 41.505 42.059 0.001 0.000 0.893 5 L HN 0.366 8.596 8.230 0.000 0.000 0.433 6 K N -0.160 120.241 120.400 0.001 0.000 2.107 6 K HA -0.258 4.062 4.320 0.000 0.000 0.211 6 K C 2.146 178.747 176.600 0.002 0.000 1.049 6 K CA 1.334 57.622 56.287 0.001 0.000 0.927 6 K CB -1.027 31.473 32.500 -0.000 0.000 0.714 6 K HN 0.551 8.801 8.250 0.000 0.000 0.452 7 A N 0.687 123.508 122.820 0.001 0.000 1.883 7 A HA -0.228 4.092 4.320 0.000 0.000 0.217 7 A C 2.195 179.781 177.584 0.003 0.000 1.186 7 A CA 2.287 54.325 52.037 0.002 0.000 0.624 7 A CB -0.585 18.416 19.000 0.001 0.000 0.822 7 A HN 0.378 8.528 8.150 0.000 0.000 0.444 8 K N -0.107 120.295 120.400 0.003 0.000 2.026 8 K HA -0.063 4.257 4.320 0.000 0.000 0.208 8 K C 1.742 178.346 176.600 0.006 0.000 1.048 8 K CA 1.743 58.032 56.287 0.004 0.000 0.929 8 K CB -0.897 31.605 32.500 0.003 0.000 0.713 8 K HN 0.188 8.438 8.250 0.000 0.000 0.439 9 V N 1.606 121.524 119.914 0.006 0.000 2.282 9 V HA -0.262 3.858 4.120 0.000 0.000 0.249 9 V C 2.302 178.403 176.094 0.012 0.000 1.057 9 V CA 2.149 64.454 62.300 0.009 0.000 1.032 9 V CB -0.490 31.337 31.823 0.006 0.000 0.645 9 V HN 0.374 8.564 8.190 0.000 0.000 0.447 10 E N -0.200 120.006 120.200 0.009 0.000 2.072 10 E HA -0.225 4.125 4.350 0.000 0.000 0.191 10 E C 2.236 178.848 176.600 0.019 0.000 0.985 10 E CA 1.422 57.830 56.400 0.012 0.000 0.801 10 E CB -0.292 29.412 29.700 0.007 0.000 0.750 10 E HN 0.801 9.161 8.360 0.000 0.000 0.452 11 E N 0.628 120.836 120.200 0.012 0.000 2.153 11 E HA -0.155 4.195 4.350 0.000 0.000 0.194 11 E C 2.176 178.785 176.600 0.014 0.000 0.988 11 E CA 0.645 57.050 56.400 0.008 0.000 0.811 11 E CB -0.032 29.668 29.700 -0.001 0.000 0.746 11 E HN 0.172 8.532 8.360 0.000 0.000 0.466 12 L N 0.399 121.633 121.223 0.019 0.000 2.072 12 L HA -0.120 4.220 4.340 0.000 0.000 0.205 12 L C 2.647 179.547 176.870 0.050 0.000 1.079 12 L CA 1.156 56.012 54.840 0.027 0.000 0.752 12 L CB -0.294 41.778 42.059 0.022 0.000 0.906 12 L HN 0.037 8.267 8.230 0.000 0.000 0.436 13 K N 0.154 120.586 120.400 0.053 0.000 2.063 13 K HA -0.187 4.133 4.320 0.000 0.000 0.208 13 K C 2.482 179.167 176.600 0.142 0.000 1.048 13 K CA 1.708 58.042 56.287 0.078 0.000 0.928 13 K CB -0.324 32.203 32.500 0.046 0.000 0.713 13 K HN 0.401 8.651 8.250 0.000 0.000 0.442 14 S N 1.626 117.407 115.700 0.134 0.000 2.368 14 S HA -0.163 4.307 4.470 0.000 0.000 0.224 14 S C 1.970 176.710 174.600 0.233 0.000 1.029 14 S CA 1.400 59.735 58.200 0.225 0.000 0.988 14 S CB -0.215 63.068 63.200 0.138 0.000 0.838 14 S HN 0.174 8.484 8.310 0.000 0.000 0.462 15 K N 0.027 120.476 120.400 0.081 0.000 2.148 15 K HA 0.029 4.349 4.320 0.000 0.000 0.204 15 K C 1.967 178.636 176.600 0.115 0.000 1.050 15 K CA 0.999 57.304 56.287 0.031 0.000 0.942 15 K CB -0.210 32.283 32.500 -0.011 0.000 0.724 15 K HN 0.412 8.662 8.250 0.000 0.000 0.446 16 L N 0.014 121.321 121.223 0.140 0.000 2.056 16 L HA -0.130 4.210 4.340 0.000 0.000 0.207 16 L C 2.009 179.000 176.870 0.201 0.000 1.078 16 L CA 1.566 56.490 54.840 0.141 0.000 0.749 16 L CB -0.447 41.690 42.059 0.130 0.000 0.901 16 L HN 0.332 8.562 8.230 0.000 0.000 0.433 17 W N -0.035 121.321 121.300 0.092 0.000 2.358 17 W HA -0.188 4.472 4.660 0.000 0.000 0.303 17 W C 2.559 179.125 176.519 0.078 0.000 1.208 17 W CA 2.041 59.431 57.345 0.076 0.000 1.274 17 W CB -0.445 29.057 29.460 0.070 0.000 1.138 17 W HN 0.330 8.510 8.180 0.000 0.000 0.515 18 H N -0.617 118.401 119.070 -0.087 0.000 2.353 18 H HA -0.127 4.429 4.556 0.000 0.000 0.300 18 H C 2.313 177.527 175.328 -0.191 0.000 1.090 18 H CA 2.429 58.351 56.048 -0.210 0.000 1.327 18 H CB -0.680 29.042 29.762 -0.066 0.000 1.383 18 H HN 0.115 8.395 8.280 0.000 0.000 0.508 19 L N 0.049 121.291 121.223 0.032 0.000 2.109 19 L HA -0.138 4.202 4.340 0.000 0.000 0.207 19 L C 2.101 178.937 176.870 -0.056 0.000 1.086 19 L CA 1.188 56.023 54.840 -0.008 0.000 0.760 19 L CB -0.186 41.884 42.059 0.019 0.000 0.910 19 L HN 0.231 8.461 8.230 0.000 0.000 0.437 20 K N -0.332 120.025 120.400 -0.072 0.000 2.148 20 K HA -0.100 4.220 4.320 0.000 0.000 0.204 20 K C 1.837 178.341 176.600 -0.159 0.000 1.050 20 K CA 0.904 57.145 56.287 -0.077 0.000 0.942 20 K CB -0.118 32.370 32.500 -0.020 0.000 0.724 20 K HN 0.281 8.531 8.250 0.000 0.000 0.446 21 N N 1.319 119.831 118.700 -0.313 0.000 2.188 21 N HA -0.158 4.582 4.740 0.000 0.000 0.184 21 N C 1.674 177.057 175.510 -0.211 0.000 1.018 21 N CA 1.081 53.920 53.050 -0.351 0.000 0.858 21 N CB 0.017 38.128 38.487 -0.627 0.000 0.989 21 N HN 0.212 8.592 8.380 0.000 0.000 0.426 22 K N 1.024 121.324 120.400 -0.166 0.000 2.097 22 K HA -0.022 4.298 4.320 0.000 0.000 0.205 22 K C 1.859 178.417 176.600 -0.071 0.000 1.050 22 K CA 0.725 56.951 56.287 -0.100 0.000 0.938 22 K CB 0.068 32.529 32.500 -0.065 0.000 0.718 22 K HN -0.140 8.110 8.250 0.000 0.000 0.442 23 V N 1.235 121.111 119.914 -0.065 0.000 2.358 23 V HA -0.212 3.908 4.120 0.000 0.000 0.246 23 V C 2.392 178.461 176.094 -0.043 0.000 1.047 23 V CA 1.937 64.211 62.300 -0.043 0.000 1.035 23 V CB -0.528 31.276 31.823 -0.030 0.000 0.658 23 V HN 0.522 8.712 8.190 0.000 0.000 0.452 24 A N -0.023 122.763 122.820 -0.057 0.000 1.940 24 A HA -0.274 4.046 4.320 0.000 0.000 0.219 24 A C 2.389 179.945 177.584 -0.046 0.000 1.176 24 A CA 2.159 54.168 52.037 -0.047 0.000 0.631 24 A CB -0.556 18.411 19.000 -0.055 0.000 0.814 24 A HN 0.528 8.678 8.150 0.000 0.000 0.446 25 R N -0.379 120.085 120.500 -0.059 0.000 2.073 25 R HA 0.024 4.364 4.340 0.000 0.000 0.229 25 R C 1.865 178.143 176.300 -0.036 0.000 1.120 25 R CA 1.272 57.342 56.100 -0.051 0.000 0.967 25 R CB -0.350 29.913 30.300 -0.062 0.000 0.862 25 R HN 0.497 8.767 8.270 0.000 0.000 0.436 26 L N 0.613 121.815 121.223 -0.035 0.000 2.093 26 L HA -0.111 4.229 4.340 0.000 0.000 0.208 26 L C 2.476 179.334 176.870 -0.020 0.000 1.085 26 L CA 1.389 56.214 54.840 -0.025 0.000 0.755 26 L CB -0.301 41.744 42.059 -0.023 0.000 0.904 26 L HN 0.162 8.392 8.230 0.000 0.000 0.435 27 K N 0.156 120.544 120.400 -0.020 0.000 2.057 27 K HA -0.225 4.095 4.320 0.000 0.000 0.207 27 K C 2.189 178.780 176.600 -0.014 0.000 1.049 27 K CA 1.326 57.604 56.287 -0.015 0.000 0.931 27 K CB -0.042 32.449 32.500 -0.014 0.000 0.714 27 K HN -0.036 8.214 8.250 0.000 0.000 0.440 28 K N 1.738 122.128 120.400 -0.018 0.000 2.057 28 K HA -0.098 4.222 4.320 0.000 0.000 0.206 28 K C 1.633 178.225 176.600 -0.014 0.000 1.050 28 K CA 1.602 57.880 56.287 -0.016 0.000 0.935 28 K CB 0.071 32.560 32.500 -0.018 0.000 0.715 28 K HN -0.027 8.223 8.250 0.000 0.000 0.439 29 K N 0.031 120.421 120.400 -0.017 0.000 2.097 29 K HA -0.063 4.257 4.320 0.000 0.000 0.205 29 K C 1.763 178.356 176.600 -0.012 0.000 1.050 29 K CA 1.450 57.728 56.287 -0.015 0.000 0.938 29 K CB -0.185 32.306 32.500 -0.016 0.000 0.718 29 K HN 0.145 8.395 8.250 0.000 0.000 0.442 30 N N 0.912 119.605 118.700 -0.012 0.000 2.244 30 N HA -0.092 4.648 4.740 0.000 0.000 0.183 30 N C 1.573 177.078 175.510 -0.008 0.000 1.016 30 N CA 1.124 54.169 53.050 -0.009 0.000 0.866 30 N CB -0.244 38.238 38.487 -0.009 0.000 0.980 30 N HN 0.171 8.551 8.380 0.000 0.000 0.430 31 A N 1.432 124.247 122.820 -0.008 0.000 1.858 31 A HA -0.152 4.168 4.320 0.000 0.000 0.216 31 A C 2.010 179.590 177.584 -0.006 0.000 1.190 31 A CA 1.395 53.428 52.037 -0.007 0.000 0.617 31 A CB -0.571 18.425 19.000 -0.007 0.000 0.827 31 A HN 0.323 8.473 8.150 0.000 0.000 0.443 32 E N -0.812 119.384 120.200 -0.007 0.000 2.049 32 E HA -0.281 4.069 4.350 0.000 0.000 0.198 32 E C 2.184 178.781 176.600 -0.006 0.000 1.007 32 E CA 1.485 57.881 56.400 -0.007 0.000 0.809 32 E CB -0.576 29.120 29.700 -0.008 0.000 0.749 32 E HN 0.715 9.075 8.360 0.000 0.000 0.450 33 C N 1.399 120.695 119.300 -0.006 0.000 2.453 33 C HA -0.146 4.314 4.460 0.000 0.000 0.277 33 C C 2.981 177.968 174.990 -0.005 0.000 1.262 33 C CA 2.259 61.273 59.018 -0.006 0.000 1.718 33 C CB -0.973 26.764 27.740 -0.006 0.000 2.031 33 C HN 0.482 8.712 8.230 0.000 0.000 0.480 34 K N 0.477 120.875 120.400 -0.005 0.000 2.015 34 K HA 0.106 4.426 4.320 0.000 0.000 0.220 34 K C 1.269 177.867 176.600 -0.004 0.000 1.055 34 K CA 2.198 58.482 56.287 -0.004 0.000 0.951 34 K CB -1.454 31.043 32.500 -0.004 0.000 0.725 34 K HN 1.034 9.284 8.250 0.000 0.000 0.449 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 8.150 8.150 0.000 0.000 0.000