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_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 0.000 176.602 176.600 0.003 0.000 0.988 1 K CA 0.000 56.289 56.287 0.003 0.000 0.838 1 K CB 0.000 32.502 32.500 0.002 0.000 1.064 2 V N 2.255 122.170 119.914 0.002 0.000 2.332 2 V HA -0.207 3.913 4.120 0.000 0.000 0.248 2 V C 2.647 178.742 176.094 0.002 0.000 1.055 2 V CA 2.901 65.202 62.300 0.002 0.000 1.038 2 V CB -0.773 31.051 31.823 0.001 0.000 0.651 2 V HN 0.558 nan 8.190 nan 0.000 0.450 3 K N -0.482 119.919 120.400 0.002 0.000 2.057 3 K HA -0.212 4.108 4.320 0.000 0.000 0.207 3 K C 2.212 178.814 176.600 0.003 0.000 1.049 3 K CA 2.168 58.457 56.287 0.002 0.000 0.931 3 K CB -1.355 31.145 32.500 0.002 0.000 0.714 3 K HN 0.644 nan 8.250 nan 0.000 0.440 4 Q N 0.613 120.415 119.800 0.004 0.000 2.119 4 Q HA 0.141 4.481 4.340 0.000 0.000 0.201 4 Q C 2.391 178.395 176.000 0.006 0.000 0.972 4 Q CA 1.568 57.374 55.803 0.005 0.000 0.847 4 Q CB -0.655 28.086 28.738 0.005 0.000 0.903 4 Q HN 0.654 nan 8.270 nan 0.000 0.433 5 L N -0.296 120.930 121.223 0.005 0.000 2.093 5 L HA -0.155 4.185 4.340 0.000 0.000 0.208 5 L C 2.744 179.617 176.870 0.006 0.000 1.085 5 L CA 1.572 56.416 54.840 0.006 0.000 0.755 5 L CB -0.215 41.847 42.059 0.005 0.000 0.904 5 L HN 0.364 nan 8.230 nan 0.000 0.435 6 K N 0.112 120.514 120.400 0.004 0.000 2.063 6 K HA -0.172 4.148 4.320 0.000 0.000 0.208 6 K C 2.241 178.844 176.600 0.004 0.000 1.048 6 K CA 1.418 57.706 56.287 0.003 0.000 0.928 6 K CB -0.279 32.221 32.500 0.001 0.000 0.713 6 K HN 0.294 nan 8.250 nan 0.000 0.442 7 A N 1.729 124.552 122.820 0.006 0.000 1.877 7 A HA -0.229 4.091 4.320 0.000 0.000 0.216 7 A C 2.061 179.653 177.584 0.012 0.000 1.186 7 A CA 1.865 53.907 52.037 0.008 0.000 0.620 7 A CB -0.383 18.622 19.000 0.009 0.000 0.822 7 A HN 0.132 nan 8.150 nan 0.000 0.443 8 K N -0.091 120.316 120.400 0.012 0.000 2.063 8 K HA -0.085 4.235 4.320 0.000 0.000 0.208 8 K C 1.660 178.270 176.600 0.017 0.000 1.048 8 K CA 1.838 58.134 56.287 0.015 0.000 0.928 8 K CB -0.704 31.804 32.500 0.013 0.000 0.713 8 K HN 0.186 nan 8.250 nan 0.000 0.442 9 V N 1.470 121.392 119.914 0.013 0.000 2.332 9 V HA -0.226 3.894 4.120 0.000 0.000 0.248 9 V C 2.247 178.350 176.094 0.015 0.000 1.055 9 V CA 2.020 64.327 62.300 0.012 0.000 1.038 9 V CB -0.501 31.326 31.823 0.007 0.000 0.651 9 V HN 0.372 nan 8.190 nan 0.000 0.450 10 E N -0.024 120.183 120.200 0.012 0.000 2.051 10 E HA -0.245 4.105 4.350 0.000 0.000 0.192 10 E C 2.221 178.837 176.600 0.027 0.000 0.991 10 E CA 1.469 57.876 56.400 0.011 0.000 0.799 10 E CB -0.372 29.331 29.700 0.006 0.000 0.748 10 E HN 0.754 nan 8.360 nan 0.000 0.449 11 E N 0.645 120.865 120.200 0.033 0.000 2.110 11 E HA -0.163 4.187 4.350 0.000 0.000 0.193 11 E C 2.191 178.827 176.600 0.060 0.000 0.988 11 E CA 0.726 57.155 56.400 0.049 0.000 0.804 11 E CB -0.030 29.695 29.700 0.041 0.000 0.745 11 E HN 0.194 nan 8.360 nan 0.000 0.458 12 L N 0.294 121.545 121.223 0.046 0.000 2.240 12 L HA -0.074 4.266 4.340 0.000 0.000 0.211 12 L C 2.562 179.467 176.870 0.058 0.000 1.106 12 L CA 0.798 55.668 54.840 0.050 0.000 0.793 12 L CB -0.152 41.929 42.059 0.036 0.000 0.927 12 L HN -0.004 nan 8.230 nan 0.000 0.446 13 K N -0.420 120.008 120.400 0.047 0.000 2.148 13 K HA -0.089 4.231 4.320 0.000 0.000 0.204 13 K C 2.283 178.930 176.600 0.078 0.000 1.050 13 K CA 1.317 57.632 56.287 0.046 0.000 0.942 13 K CB -0.012 32.498 32.500 0.016 0.000 0.724 13 K HN 0.143 nan 8.250 nan 0.000 0.446 14 S N 0.878 116.631 115.700 0.089 0.000 2.395 14 S HA -0.089 4.381 4.470 0.000 0.000 0.225 14 S C 1.801 176.512 174.600 0.185 0.000 1.027 14 S CA 0.944 59.225 58.200 0.135 0.000 0.965 14 S CB 0.011 63.303 63.200 0.153 0.000 0.812 14 S HN 0.259 nan 8.310 nan 0.000 0.482 15 K N 0.804 121.310 120.400 0.178 0.000 2.097 15 K HA -0.052 4.268 4.320 0.000 0.000 0.206 15 K C 2.042 178.723 176.600 0.135 0.000 1.049 15 K CA 0.883 57.282 56.287 0.188 0.000 0.933 15 K CB -0.211 32.361 32.500 0.120 0.000 0.717 15 K HN 0.166 nan 8.250 nan 0.000 0.442 16 L N 0.267 121.555 121.223 0.107 0.000 2.017 16 L HA -0.147 4.193 4.340 0.000 0.000 0.208 16 L C 2.016 178.947 176.870 0.101 0.000 1.073 16 L CA 1.739 56.631 54.840 0.087 0.000 0.745 16 L CB -0.637 41.469 42.059 0.079 0.000 0.894 16 L HN 0.415 nan 8.230 nan 0.000 0.432 17 W N -0.098 121.149 121.300 -0.089 0.000 2.321 17 W HA -0.255 4.405 4.660 -0.000 0.000 0.306 17 W C 2.653 179.088 176.519 -0.140 0.000 1.217 17 W CA 2.234 59.493 57.345 -0.144 0.000 1.257 17 W CB -0.487 28.831 29.460 -0.236 0.000 1.145 17 W HN 0.314 nan 8.180 nan 0.000 0.509 18 H N -0.174 118.795 119.070 -0.168 0.000 2.321 18 H HA -0.125 4.431 4.556 0.000 0.000 0.300 18 H C 2.413 177.587 175.328 -0.256 0.000 1.087 18 H CA 2.127 57.951 56.048 -0.374 0.000 1.319 18 H CB -0.989 28.658 29.762 -0.192 0.000 1.379 18 H HN 0.219 nan 8.280 nan 0.000 0.501 19 L N 0.753 121.970 121.223 -0.011 0.000 2.079 19 L HA -0.200 4.140 4.340 0.000 0.000 0.210 19 L C 2.521 179.360 176.870 -0.052 0.000 1.081 19 L CA 1.286 56.112 54.840 -0.024 0.000 0.752 19 L CB -0.216 41.847 42.059 0.006 0.000 0.896 19 L HN 0.198 nan 8.230 nan 0.000 0.433 20 K N -0.211 120.151 120.400 -0.063 0.000 2.097 20 K HA -0.127 4.193 4.320 0.000 0.000 0.205 20 K C 1.770 178.312 176.600 -0.098 0.000 1.050 20 K CA 1.504 57.761 56.287 -0.050 0.000 0.938 20 K CB -0.272 32.228 32.500 -0.000 0.000 0.718 20 K HN 0.447 nan 8.250 nan 0.000 0.442 21 N N 0.994 119.567 118.700 -0.212 0.000 2.120 21 N HA -0.182 4.558 4.740 0.000 0.000 0.188 21 N C 1.816 177.250 175.510 -0.127 0.000 1.024 21 N CA 1.024 53.942 53.050 -0.219 0.000 0.852 21 N CB 0.011 38.265 38.487 -0.389 0.000 1.003 21 N HN 0.117 nan 8.380 nan 0.000 0.424 22 K N 1.025 121.358 120.400 -0.112 0.000 2.057 22 K HA -0.088 4.232 4.320 0.000 0.000 0.207 22 K C 1.814 178.384 176.600 -0.050 0.000 1.049 22 K CA 0.873 57.117 56.287 -0.072 0.000 0.931 22 K CB -0.055 32.408 32.500 -0.061 0.000 0.714 22 K HN -0.047 nan 8.250 nan 0.000 0.440 23 V N 1.134 121.022 119.914 -0.044 0.000 2.295 23 V HA -0.239 3.881 4.120 0.000 0.000 0.246 23 V C 2.373 178.452 176.094 -0.025 0.000 1.049 23 V CA 1.969 64.252 62.300 -0.028 0.000 1.024 23 V CB -0.581 31.231 31.823 -0.019 0.000 0.648 23 V HN 0.532 nan 8.190 nan 0.000 0.447 24 A N -0.085 122.718 122.820 -0.030 0.000 1.908 24 A HA -0.293 4.027 4.320 0.000 0.000 0.218 24 A C 2.396 179.967 177.584 -0.022 0.000 1.181 24 A CA 2.261 54.286 52.037 -0.021 0.000 0.627 24 A CB -0.597 18.391 19.000 -0.020 0.000 0.818 24 A HN 0.518 nan 8.150 nan 0.000 0.445 25 R N -0.342 120.139 120.500 -0.032 0.000 2.070 25 R HA -0.076 4.264 4.340 0.000 0.000 0.233 25 R C 2.044 178.331 176.300 -0.021 0.000 1.137 25 R CA 1.693 57.776 56.100 -0.028 0.000 0.945 25 R CB -0.474 29.803 30.300 -0.037 0.000 0.845 25 R HN 0.495 nan 8.270 nan 0.000 0.430 26 L N 0.864 122.073 121.223 -0.022 0.000 2.079 26 L HA -0.201 4.139 4.340 0.000 0.000 0.210 26 L C 2.530 179.393 176.870 -0.012 0.000 1.081 26 L CA 1.705 56.535 54.840 -0.017 0.000 0.752 26 L CB -0.324 41.724 42.059 -0.017 0.000 0.896 26 L HN 0.208 nan 8.230 nan 0.000 0.433 27 K N 0.200 120.593 120.400 -0.012 0.000 2.097 27 K HA -0.163 4.157 4.320 0.000 0.000 0.205 27 K C 2.597 179.193 176.600 -0.007 0.000 1.050 27 K CA 1.576 57.859 56.287 -0.008 0.000 0.938 27 K CB -0.246 32.250 32.500 -0.006 0.000 0.718 27 K HN 0.304 nan 8.250 nan 0.000 0.442 28 K N 2.101 122.496 120.400 -0.008 0.000 2.026 28 K HA -0.150 4.170 4.320 0.000 0.000 0.208 28 K C 1.873 178.470 176.600 -0.006 0.000 1.048 28 K CA 1.601 57.885 56.287 -0.006 0.000 0.929 28 K CB -0.525 31.971 32.500 -0.007 0.000 0.713 28 K HN 0.105 nan 8.250 nan 0.000 0.439 29 K N 0.291 120.686 120.400 -0.008 0.000 2.044 29 K HA -0.134 4.186 4.320 0.000 0.000 0.210 29 K C 2.194 178.790 176.600 -0.007 0.000 1.049 29 K CA 1.558 57.840 56.287 -0.008 0.000 0.927 29 K CB -0.220 32.273 32.500 -0.010 0.000 0.713 29 K HN 0.441 nan 8.250 nan 0.000 0.443 30 N N 0.313 119.009 118.700 -0.007 0.000 2.120 30 N HA -0.144 4.596 4.740 0.000 0.000 0.188 30 N C 1.823 177.330 175.510 -0.004 0.000 1.024 30 N CA 1.114 54.161 53.050 -0.005 0.000 0.852 30 N CB -0.018 38.466 38.487 -0.005 0.000 1.003 30 N HN 0.169 nan 8.380 nan 0.000 0.424 31 A N 1.290 124.108 122.820 -0.004 0.000 1.865 31 A HA -0.193 4.127 4.320 0.000 0.000 0.217 31 A C 2.286 179.869 177.584 -0.002 0.000 1.191 31 A CA 2.464 54.499 52.037 -0.002 0.000 0.623 31 A CB -1.206 17.793 19.000 -0.002 0.000 0.826 31 A HN 0.510 nan 8.150 nan 0.000 0.444 32 E N -0.894 119.304 120.200 -0.003 0.000 2.097 32 E HA -0.285 4.065 4.350 0.000 0.000 0.196 32 E C 2.330 178.928 176.600 -0.003 0.000 1.000 32 E CA 1.782 58.180 56.400 -0.002 0.000 0.804 32 E CB -1.651 28.047 29.700 -0.003 0.000 0.740 32 E HN 0.781 nan 8.360 nan 0.000 0.454 33 C N 0.453 119.751 119.300 -0.003 0.000 2.455 33 C HA 0.284 4.744 4.460 0.000 0.000 0.281 33 C C 2.300 177.289 174.990 -0.002 0.000 1.237 33 C CA 2.025 61.041 59.018 -0.003 0.000 1.726 33 C CB -0.979 26.759 27.740 -0.004 0.000 2.068 33 C HN 0.842 nan 8.230 nan 0.000 0.466 34 K N 0.000 120.399 120.400 -0.002 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 -0.002 0.000 0.838 34 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 34 K HN 0.000 nan 8.250 nan 0.000 0.543