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_A 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 0.000 176.595 176.600 -0.008 0.000 1.382 1 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 1 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 2 V N 2.501 122.411 119.914 -0.007 0.000 2.250 2 V HA -0.338 3.782 4.120 -0.000 0.000 0.253 2 V C 2.601 178.691 176.094 -0.008 0.000 1.065 2 V CA 3.206 65.502 62.300 -0.007 0.000 1.039 2 V CB -0.800 31.020 31.823 -0.005 0.000 0.647 2 V HN 0.376 nan 8.190 nan 0.000 0.446 3 K N -0.484 119.912 120.400 -0.007 0.000 2.063 3 K HA -0.250 4.070 4.320 -0.000 0.000 0.208 3 K C 2.422 179.016 176.600 -0.011 0.000 1.048 3 K CA 2.434 58.717 56.287 -0.007 0.000 0.928 3 K CB -0.920 31.577 32.500 -0.006 0.000 0.713 3 K HN 0.758 nan 8.250 nan 0.000 0.442 4 Q N 0.795 120.588 119.800 -0.011 0.000 2.096 4 Q HA 0.067 4.407 4.340 -0.000 0.000 0.204 4 Q C 2.457 178.447 176.000 -0.018 0.000 0.982 4 Q CA 2.002 57.797 55.803 -0.013 0.000 0.850 4 Q CB -0.749 27.982 28.738 -0.012 0.000 0.901 4 Q HN 0.670 nan 8.270 nan 0.000 0.422 5 L N -0.239 120.974 121.223 -0.017 0.000 2.217 5 L HA -0.037 4.303 4.340 -0.000 0.000 0.211 5 L C 3.021 179.875 176.870 -0.025 0.000 1.107 5 L CA 1.354 56.182 54.840 -0.021 0.000 0.783 5 L CB -0.754 41.295 42.059 -0.017 0.000 0.919 5 L HN 0.679 nan 8.230 nan 0.000 0.442 6 E N 0.808 120.995 120.200 -0.021 0.000 2.107 6 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 6 E C 2.300 178.881 176.600 -0.032 0.000 0.982 6 E CA 1.222 57.608 56.400 -0.023 0.000 0.809 6 E CB -0.488 29.203 29.700 -0.014 0.000 0.756 6 E HN 0.528 nan 8.360 nan 0.000 0.459 7 A N 0.766 123.569 122.820 -0.028 0.000 1.877 7 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 7 A C 2.251 179.807 177.584 -0.048 0.000 1.186 7 A CA 2.010 54.027 52.037 -0.033 0.000 0.620 7 A CB -0.452 18.534 19.000 -0.024 0.000 0.822 7 A HN 0.591 nan 8.150 nan 0.000 0.443 8 E N -0.204 119.970 120.200 -0.043 0.000 2.049 8 E HA -0.178 4.172 4.350 -0.000 0.000 0.198 8 E C 1.844 178.400 176.600 -0.073 0.000 1.007 8 E CA 1.844 58.214 56.400 -0.051 0.000 0.809 8 E CB -0.244 29.432 29.700 -0.040 0.000 0.749 8 E HN 0.268 nan 8.360 nan 0.000 0.450 9 V N 1.117 120.990 119.914 -0.069 0.000 2.332 9 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 9 V C 2.300 178.313 176.094 -0.136 0.000 1.055 9 V CA 2.278 64.525 62.300 -0.088 0.000 1.038 9 V CB -0.576 31.209 31.823 -0.063 0.000 0.651 9 V HN 0.339 nan 8.190 nan 0.000 0.450 10 E N -0.136 119.992 120.200 -0.119 0.000 2.051 10 E HA -0.237 4.113 4.350 -0.000 0.000 0.192 10 E C 2.459 178.926 176.600 -0.221 0.000 0.991 10 E CA 1.593 57.897 56.400 -0.160 0.000 0.799 10 E CB -0.136 29.508 29.700 -0.093 0.000 0.748 10 E HN 0.787 nan 8.360 nan 0.000 0.449 11 E N 0.851 120.959 120.200 -0.154 0.000 2.150 11 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 11 E C 1.883 178.372 176.600 -0.185 0.000 0.985 11 E CA 0.939 57.251 56.400 -0.146 0.000 0.814 11 E CB -0.693 28.957 29.700 -0.084 0.000 0.752 11 E HN 0.194 nan 8.360 nan 0.000 0.466 12 L N -0.141 120.971 121.223 -0.185 0.000 2.072 12 L HA -0.066 4.274 4.340 -0.000 0.000 0.205 12 L C 2.768 179.453 176.870 -0.308 0.000 1.079 12 L CA 1.464 56.192 54.840 -0.186 0.000 0.752 12 L CB -0.261 41.716 42.059 -0.136 0.000 0.906 12 L HN 0.341 nan 8.230 nan 0.000 0.436 13 E N 0.297 120.238 120.200 -0.432 0.000 2.118 13 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 13 E C 2.498 178.316 176.600 -1.302 0.000 0.992 13 E CA 1.332 57.270 56.400 -0.770 0.000 0.804 13 E CB -0.129 29.112 29.700 -0.764 0.000 0.741 13 E HN 0.607 nan 8.360 nan 0.000 0.458 14 S N 1.433 116.551 115.700 -0.970 0.000 2.355 14 S HA -0.223 4.247 4.470 -0.000 0.000 0.222 14 S C 1.954 176.260 174.600 -0.489 0.000 1.031 14 S CA 1.369 59.108 58.200 -0.770 0.000 0.993 14 S CB -0.320 62.670 63.200 -0.350 0.000 0.859 14 S HN 0.162 nan 8.310 nan 0.000 0.453 15 E N 0.251 120.279 120.200 -0.286 0.000 2.153 15 E HA -0.094 4.256 4.350 -0.000 0.000 0.194 15 E C 1.863 178.411 176.600 -0.086 0.000 0.988 15 E CA 0.694 57.036 56.400 -0.096 0.000 0.811 15 E CB -0.178 29.490 29.700 -0.053 0.000 0.746 15 E HN 0.679 nan 8.360 nan 0.000 0.466 16 L N -0.354 120.759 121.223 -0.183 0.000 2.056 16 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 16 L C 2.322 179.231 176.870 0.064 0.000 1.078 16 L CA 0.732 55.529 54.840 -0.071 0.000 0.749 16 L CB -0.435 41.559 42.059 -0.108 0.000 0.901 16 L HN 0.310 nan 8.230 nan 0.000 0.433 17 W N 0.307 121.529 121.300 -0.130 0.000 2.338 17 W HA -0.177 4.483 4.660 -0.000 0.000 0.304 17 W C 2.655 179.120 176.519 -0.089 0.000 1.212 17 W CA 1.234 58.492 57.345 -0.145 0.000 1.264 17 W CB -1.380 27.936 29.460 -0.239 0.000 1.142 17 W HN 0.339 nan 8.180 nan 0.000 0.512 18 H N -0.679 118.524 119.070 0.221 0.000 2.353 18 H HA -0.100 4.456 4.556 -0.000 0.000 0.300 18 H C 2.342 177.722 175.328 0.087 0.000 1.090 18 H CA 1.501 57.625 56.048 0.127 0.000 1.327 18 H CB -0.436 29.378 29.762 0.087 0.000 1.383 18 H HN 0.004 nan 8.280 nan 0.000 0.508 19 L N 0.522 121.852 121.223 0.180 0.000 2.056 19 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 19 L C 2.229 179.157 176.870 0.097 0.000 1.078 19 L CA 1.249 56.156 54.840 0.111 0.000 0.749 19 L CB -0.232 41.871 42.059 0.074 0.000 0.901 19 L HN 0.357 nan 8.230 nan 0.000 0.433 20 E N -0.038 120.228 120.200 0.110 0.000 2.110 20 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 20 E C 1.850 178.498 176.600 0.080 0.000 0.988 20 E CA 1.031 57.486 56.400 0.091 0.000 0.804 20 E CB -0.128 29.637 29.700 0.109 0.000 0.745 20 E HN 0.495 nan 8.360 nan 0.000 0.458 21 N N 1.032 119.793 118.700 0.102 0.000 2.142 21 N HA -0.167 4.573 4.740 -0.000 0.000 0.186 21 N C 1.728 177.277 175.510 0.066 0.000 1.023 21 N CA 0.888 53.987 53.050 0.081 0.000 0.852 21 N CB -0.218 38.333 38.487 0.108 0.000 0.998 21 N HN 0.267 nan 8.380 nan 0.000 0.424 22 E N 0.757 121.003 120.200 0.077 0.000 2.077 22 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 22 E C 1.798 178.423 176.600 0.041 0.000 0.989 22 E CA 0.738 57.171 56.400 0.054 0.000 0.800 22 E CB 0.147 29.881 29.700 0.056 0.000 0.746 22 E HN -0.025 nan 8.360 nan 0.000 0.452 23 V N 1.230 121.170 119.914 0.044 0.000 2.255 23 V HA -0.324 3.796 4.120 -0.000 0.000 0.247 23 V C 2.451 178.562 176.094 0.028 0.000 1.051 23 V CA 1.995 64.315 62.300 0.034 0.000 1.018 23 V CB -0.878 30.965 31.823 0.035 0.000 0.641 23 V HN 0.485 nan 8.190 nan 0.000 0.445 24 A N 0.013 122.851 122.820 0.030 0.000 1.917 24 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 24 A C 2.489 180.084 177.584 0.019 0.000 1.182 24 A CA 3.023 55.073 52.037 0.022 0.000 0.633 24 A CB -0.762 18.251 19.000 0.021 0.000 0.819 24 A HN 0.553 nan 8.150 nan 0.000 0.448 25 R N -0.273 120.240 120.500 0.021 0.000 2.062 25 R HA 0.080 4.420 4.340 -0.000 0.000 0.231 25 R C 2.216 178.525 176.300 0.015 0.000 1.136 25 R CA 1.603 57.713 56.100 0.017 0.000 0.948 25 R CB -1.566 28.746 30.300 0.019 0.000 0.845 25 R HN 0.560 nan 8.270 nan 0.000 0.430 26 L N 0.480 121.713 121.223 0.017 0.000 2.042 26 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 26 L C 2.800 179.677 176.870 0.012 0.000 1.076 26 L CA 1.983 56.831 54.840 0.014 0.000 0.749 26 L CB -0.431 41.637 42.059 0.016 0.000 0.893 26 L HN 0.531 nan 8.230 nan 0.000 0.432 27 E N 0.013 120.221 120.200 0.013 0.000 2.110 27 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 27 E C 2.185 178.790 176.600 0.009 0.000 0.988 27 E CA 1.147 57.553 56.400 0.011 0.000 0.804 27 E CB 0.012 29.718 29.700 0.011 0.000 0.745 27 E HN 0.458 nan 8.360 nan 0.000 0.458 28 K N 0.639 121.044 120.400 0.009 0.000 2.103 28 K HA -0.137 4.183 4.320 -0.000 0.000 0.204 28 K C 2.148 178.752 176.600 0.006 0.000 1.052 28 K CA 0.853 57.144 56.287 0.007 0.000 0.945 28 K CB 0.009 32.513 32.500 0.007 0.000 0.722 28 K HN 0.100 nan 8.250 nan 0.000 0.443 29 E N 1.416 121.620 120.200 0.007 0.000 2.077 29 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 29 E C 1.992 178.596 176.600 0.005 0.000 0.989 29 E CA 0.985 57.389 56.400 0.006 0.000 0.800 29 E CB 0.032 29.736 29.700 0.007 0.000 0.746 29 E HN 0.222 nan 8.360 nan 0.000 0.452 30 N N 0.222 118.926 118.700 0.006 0.000 2.084 30 N HA -0.174 4.566 4.740 -0.000 0.000 0.190 30 N C 1.864 177.376 175.510 0.005 0.000 1.030 30 N CA 1.426 54.479 53.050 0.006 0.000 0.849 30 N CB -0.146 38.344 38.487 0.006 0.000 1.012 30 N HN 0.221 nan 8.380 nan 0.000 0.423 31 A N 1.193 124.016 122.820 0.005 0.000 1.940 31 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 31 A C 2.044 179.630 177.584 0.003 0.000 1.176 31 A CA 1.554 53.594 52.037 0.004 0.000 0.631 31 A CB -0.516 18.487 19.000 0.004 0.000 0.814 31 A HN 0.533 nan 8.150 nan 0.000 0.446 32 E N -1.208 118.994 120.200 0.003 0.000 2.028 32 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 32 E C 2.097 178.698 176.600 0.003 0.000 0.988 32 E CA 1.115 57.516 56.400 0.003 0.000 0.799 32 E CB -0.489 29.213 29.700 0.003 0.000 0.755 32 E HN 0.650 nan 8.360 nan 0.000 0.447 33 C N 1.327 120.629 119.300 0.003 0.000 2.410 33 C HA -0.141 4.319 4.460 -0.000 0.000 0.281 33 C C 2.294 177.286 174.990 0.003 0.000 1.318 33 C CA 1.082 60.102 59.018 0.003 0.000 1.776 33 C CB -0.725 27.017 27.740 0.003 0.000 1.942 33 C HN 0.376 nan 8.230 nan 0.000 0.508 34 E N -0.097 120.104 120.200 0.003 0.000 2.276 34 E HA 0.216 4.566 4.350 -0.000 0.000 0.193 34 E C 1.198 177.800 176.600 0.002 0.000 0.983 34 E CA 0.368 56.770 56.400 0.003 0.000 0.861 34 E CB 0.135 29.837 29.700 0.003 0.000 0.817 34 E HN 0.703 nan 8.360 nan 0.000 0.485 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