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_D 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 56.288 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 2.364 122.279 119.914 0.003 0.000 2.255 2 V HA -0.223 3.897 4.120 0.000 0.000 0.247 2 V C 2.609 178.705 176.094 0.003 0.000 1.051 2 V CA 3.003 65.305 62.300 0.003 0.000 1.018 2 V CB -0.955 30.870 31.823 0.003 0.000 0.641 2 V HN 0.538 nan 8.190 nan 0.000 0.445 3 K N -0.248 120.154 120.400 0.003 0.000 2.113 3 K HA -0.286 4.034 4.320 0.000 0.000 0.208 3 K C 2.118 178.720 176.600 0.003 0.000 1.047 3 K CA 2.206 58.494 56.287 0.003 0.000 0.928 3 K CB -0.795 31.706 32.500 0.002 0.000 0.716 3 K HN 0.644 nan 8.250 nan 0.000 0.446 4 Q N -0.229 119.573 119.800 0.003 0.000 1.994 4 Q HA -0.021 4.319 4.340 0.000 0.000 0.198 4 Q C 2.354 178.357 176.000 0.004 0.000 0.976 4 Q CA 1.400 57.205 55.803 0.003 0.000 0.828 4 Q CB -0.159 28.581 28.738 0.003 0.000 0.894 4 Q HN 0.606 nan 8.270 nan 0.000 0.432 5 L N 0.767 121.992 121.223 0.004 0.000 2.127 5 L HA -0.219 4.121 4.340 0.000 0.000 0.211 5 L C 2.641 179.514 176.870 0.006 0.000 1.089 5 L CA 1.310 56.153 54.840 0.005 0.000 0.757 5 L CB -0.380 41.681 42.059 0.005 0.000 0.899 5 L HN 0.218 nan 8.230 nan 0.000 0.434 6 K N -0.058 120.346 120.400 0.006 0.000 2.057 6 K HA -0.154 4.167 4.320 0.000 0.000 0.207 6 K C 2.213 178.818 176.600 0.007 0.000 1.049 6 K CA 1.403 57.694 56.287 0.006 0.000 0.931 6 K CB -0.183 32.320 32.500 0.005 0.000 0.714 6 K HN 0.299 nan 8.250 nan 0.000 0.440 7 A N 1.418 124.242 122.820 0.006 0.000 1.969 7 A HA -0.172 4.148 4.320 0.000 0.000 0.218 7 A C 1.972 179.561 177.584 0.008 0.000 1.169 7 A CA 1.510 53.551 52.037 0.007 0.000 0.635 7 A CB -0.242 18.761 19.000 0.005 0.000 0.810 7 A HN 0.089 nan 8.150 nan 0.000 0.445 8 K N 0.126 120.531 120.400 0.008 0.000 2.026 8 K HA -0.062 4.258 4.320 0.000 0.000 0.208 8 K C 1.685 178.292 176.600 0.012 0.000 1.048 8 K CA 1.928 58.221 56.287 0.009 0.000 0.929 8 K CB -0.851 31.653 32.500 0.008 0.000 0.713 8 K HN 0.163 nan 8.250 nan 0.000 0.439 9 V N 1.548 121.469 119.914 0.012 0.000 2.295 9 V HA -0.214 3.906 4.120 0.000 0.000 0.246 9 V C 2.273 178.378 176.094 0.018 0.000 1.049 9 V CA 2.040 64.349 62.300 0.015 0.000 1.024 9 V CB -0.479 31.352 31.823 0.013 0.000 0.648 9 V HN 0.374 nan 8.190 nan 0.000 0.447 10 E N -0.106 120.103 120.200 0.016 0.000 2.058 10 E HA -0.270 4.080 4.350 0.000 0.000 0.194 10 E C 2.174 178.788 176.600 0.023 0.000 0.997 10 E CA 1.596 58.007 56.400 0.018 0.000 0.801 10 E CB -0.309 29.399 29.700 0.013 0.000 0.746 10 E HN 0.751 nan 8.360 nan 0.000 0.450 11 E N 0.450 120.661 120.200 0.019 0.000 2.110 11 E HA -0.146 4.204 4.350 0.000 0.000 0.193 11 E C 2.243 178.861 176.600 0.030 0.000 0.988 11 E CA 0.698 57.111 56.400 0.022 0.000 0.804 11 E CB -0.033 29.677 29.700 0.016 0.000 0.745 11 E HN 0.158 nan 8.360 nan 0.000 0.458 12 L N 0.281 121.521 121.223 0.028 0.000 2.109 12 L HA -0.141 4.199 4.340 0.000 0.000 0.207 12 L C 2.503 179.399 176.870 0.043 0.000 1.086 12 L CA 1.119 55.978 54.840 0.032 0.000 0.760 12 L CB -0.231 41.843 42.059 0.024 0.000 0.910 12 L HN 0.027 nan 8.230 nan 0.000 0.437 13 K N 0.091 120.516 120.400 0.042 0.000 2.032 13 K HA -0.189 4.131 4.320 0.000 0.000 0.209 13 K C 2.372 179.019 176.600 0.078 0.000 1.048 13 K CA 1.817 58.135 56.287 0.053 0.000 0.927 13 K CB -0.290 32.236 32.500 0.044 0.000 0.712 13 K HN 0.372 nan 8.250 nan 0.000 0.441 14 S N 1.488 117.232 115.700 0.073 0.000 2.374 14 S HA -0.207 4.263 4.470 0.000 0.000 0.227 14 S C 1.686 176.375 174.600 0.147 0.000 1.037 14 S CA 1.291 59.551 58.200 0.101 0.000 1.024 14 S CB -0.304 62.937 63.200 0.067 0.000 0.861 14 S HN 0.228 nan 8.310 nan 0.000 0.456 15 K N 0.973 121.439 120.400 0.110 0.000 2.442 15 K HA 0.112 4.432 4.320 0.000 0.000 0.198 15 K C 1.876 178.555 176.600 0.133 0.000 1.044 15 K CA 0.822 57.180 56.287 0.118 0.000 0.948 15 K CB -0.479 32.062 32.500 0.068 0.000 0.762 15 K HN 0.446 nan 8.250 nan 0.000 0.472 16 L N -0.786 120.513 121.223 0.127 0.000 2.027 16 L HA -0.163 4.177 4.340 0.000 0.000 0.206 16 L C 2.366 179.296 176.870 0.100 0.000 1.074 16 L CA 1.157 56.054 54.840 0.095 0.000 0.745 16 L CB -0.475 41.636 42.059 0.087 0.000 0.898 16 L HN 0.341 nan 8.230 nan 0.000 0.433 17 W N 0.425 121.752 121.300 0.044 0.000 2.317 17 W HA -0.282 4.378 4.660 0.000 0.000 0.318 17 W C 2.816 179.356 176.519 0.034 0.000 1.227 17 W CA 2.111 59.476 57.345 0.034 0.000 1.269 17 W CB -0.486 28.997 29.460 0.038 0.000 1.155 17 W HN 0.167 nan 8.180 nan 0.000 0.484 18 H N 0.143 119.189 119.070 -0.041 0.000 2.319 18 H HA -0.192 4.364 4.556 0.000 0.000 0.299 18 H C 2.239 177.353 175.328 -0.357 0.000 1.092 18 H CA 2.568 58.422 56.048 -0.323 0.000 1.302 18 H CB -0.449 29.352 29.762 0.064 0.000 1.373 18 H HN 0.222 nan 8.280 nan 0.000 0.497 19 L N 0.440 121.613 121.223 -0.084 0.000 2.017 19 L HA -0.194 4.146 4.340 0.000 0.000 0.208 19 L C 2.826 179.572 176.870 -0.207 0.000 1.073 19 L CA 1.365 56.144 54.840 -0.103 0.000 0.745 19 L CB -0.276 41.769 42.059 -0.023 0.000 0.894 19 L HN 0.189 nan 8.230 nan 0.000 0.432 20 K N -0.179 120.081 120.400 -0.233 0.000 2.057 20 K HA -0.193 4.127 4.320 0.000 0.000 0.206 20 K C 1.881 178.278 176.600 -0.340 0.000 1.050 20 K CA 1.655 57.804 56.287 -0.230 0.000 0.935 20 K CB -0.224 32.175 32.500 -0.169 0.000 0.715 20 K HN 0.176 nan 8.250 nan 0.000 0.439 21 N N 1.342 119.675 118.700 -0.612 0.000 2.309 21 N HA -0.167 4.574 4.740 0.000 0.000 0.182 21 N C 1.574 176.801 175.510 -0.471 0.000 1.018 21 N CA 1.218 53.879 53.050 -0.648 0.000 0.876 21 N CB 0.140 37.905 38.487 -1.203 0.000 0.972 21 N HN 0.078 nan 8.380 nan 0.000 0.434 22 K N -0.386 119.727 120.400 -0.479 0.000 2.031 22 K HA -0.008 4.312 4.320 0.000 0.000 0.205 22 K C 1.625 178.107 176.600 -0.197 0.000 1.049 22 K CA 0.913 57.005 56.287 -0.325 0.000 0.939 22 K CB -0.073 32.258 32.500 -0.281 0.000 0.717 22 K HN -0.017 nan 8.250 nan 0.000 0.438 23 V N 1.450 121.258 119.914 -0.177 0.000 2.343 23 V HA -0.242 3.878 4.120 0.000 0.000 0.247 23 V C 2.406 178.434 176.094 -0.109 0.000 1.051 23 V CA 1.980 64.210 62.300 -0.117 0.000 1.036 23 V CB -0.608 31.155 31.823 -0.099 0.000 0.654 23 V HN 0.507 nan 8.190 nan 0.000 0.451 24 A N -0.116 122.623 122.820 -0.135 0.000 1.902 24 A HA -0.229 4.091 4.320 0.000 0.000 0.217 24 A C 2.377 179.907 177.584 -0.089 0.000 1.181 24 A CA 1.825 53.800 52.037 -0.104 0.000 0.623 24 A CB -0.479 18.453 19.000 -0.114 0.000 0.818 24 A HN 0.510 nan 8.150 nan 0.000 0.443 25 R N -0.682 119.751 120.500 -0.112 0.000 2.075 25 R HA -0.001 4.339 4.340 0.000 0.000 0.232 25 R C 2.035 178.295 176.300 -0.066 0.000 1.126 25 R CA 1.352 57.401 56.100 -0.085 0.000 0.963 25 R CB -0.487 29.753 30.300 -0.100 0.000 0.858 25 R HN 0.503 nan 8.270 nan 0.000 0.435 26 L N 0.685 121.865 121.223 -0.072 0.000 2.141 26 L HA -0.165 4.175 4.340 0.000 0.000 0.209 26 L C 2.280 179.125 176.870 -0.042 0.000 1.094 26 L CA 1.375 56.184 54.840 -0.052 0.000 0.763 26 L CB -0.256 41.772 42.059 -0.051 0.000 0.908 26 L HN 0.130 nan 8.230 nan 0.000 0.437 27 K N -0.001 120.372 120.400 -0.045 0.000 2.097 27 K HA -0.190 4.130 4.320 0.000 0.000 0.205 27 K C 2.164 178.747 176.600 -0.029 0.000 1.050 27 K CA 1.005 57.271 56.287 -0.035 0.000 0.938 27 K CB -0.018 32.460 32.500 -0.037 0.000 0.718 27 K HN 0.156 nan 8.250 nan 0.000 0.442 28 K N 1.694 122.075 120.400 -0.032 0.000 2.026 28 K HA -0.171 4.149 4.320 0.000 0.000 0.208 28 K C 1.790 178.378 176.600 -0.021 0.000 1.048 28 K CA 1.524 57.796 56.287 -0.025 0.000 0.929 28 K CB 0.110 32.595 32.500 -0.026 0.000 0.713 28 K HN -0.013 nan 8.250 nan 0.000 0.439 29 K N 0.648 121.034 120.400 -0.023 0.000 2.057 29 K HA -0.160 4.160 4.320 0.000 0.000 0.207 29 K C 2.110 178.700 176.600 -0.016 0.000 1.049 29 K CA 1.379 57.654 56.287 -0.019 0.000 0.931 29 K CB -0.289 32.199 32.500 -0.020 0.000 0.714 29 K HN 0.248 nan 8.250 nan 0.000 0.440 30 N N 1.476 120.165 118.700 -0.019 0.000 2.069 30 N HA -0.188 4.552 4.740 0.000 0.000 0.191 30 N C 1.720 177.222 175.510 -0.014 0.000 1.031 30 N CA 1.782 54.822 53.050 -0.016 0.000 0.852 30 N CB -0.109 38.367 38.487 -0.018 0.000 1.018 30 N HN 0.163 nan 8.380 nan 0.000 0.423 31 A N 0.606 123.418 122.820 -0.014 0.000 1.978 31 A HA -0.161 4.159 4.320 0.000 0.000 0.220 31 A C 2.132 179.710 177.584 -0.010 0.000 1.170 31 A CA 1.580 53.610 52.037 -0.012 0.000 0.636 31 A CB -0.463 18.530 19.000 -0.013 0.000 0.810 31 A HN 0.559 nan 8.150 nan 0.000 0.448 32 E N -1.291 118.902 120.200 -0.010 0.000 2.021 32 E HA -0.134 4.216 4.350 0.000 0.000 0.189 32 E C 2.154 178.750 176.600 -0.007 0.000 0.980 32 E CA 0.952 57.347 56.400 -0.008 0.000 0.803 32 E CB -0.419 29.276 29.700 -0.009 0.000 0.766 32 E HN 0.653 nan 8.360 nan 0.000 0.449 33 C N 1.934 121.230 119.300 -0.008 0.000 2.398 33 C HA -0.129 4.331 4.460 0.000 0.000 0.276 33 C C 1.829 176.815 174.990 -0.006 0.000 1.222 33 C CA 1.661 60.675 59.018 -0.007 0.000 1.746 33 C CB -1.058 26.677 27.740 -0.008 0.000 2.039 33 C HN 0.345 nan 8.230 nan 0.000 0.470 34 K N 0.000 120.396 120.400 -0.007 0.000 2.780 34 K HA 0.000 4.320 4.320 0.000 0.000 0.191 34 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 34 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 34 K HN 0.000 nan 8.250 nan 0.000 0.543