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 2kjo_1_A DATA FIRST_RESID 1 DATA SEQUENCE KKALLALALH HLAHLALHLA LALKKA 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 4.319 4.320 -0.002 0.000 0.191 1 K C 0.000 176.598 176.600 -0.003 0.000 0.988 1 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 1 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 2 K N 1.685 122.085 120.400 -0.001 0.000 2.740 2 K HA 0.207 4.527 4.320 0.000 0.000 0.246 2 K C -1.039 175.564 176.600 0.005 0.000 1.021 2 K CA 0.313 56.601 56.287 0.001 0.000 1.021 2 K CB 1.510 34.011 32.500 0.002 0.000 1.233 2 K HN 0.189 8.439 8.250 -0.000 0.000 0.497 3 A N 6.950 129.773 122.820 0.005 0.000 3.046 3 A HA 0.110 4.433 4.320 0.005 0.000 0.259 3 A C 0.705 178.301 177.584 0.020 0.000 1.843 3 A CA -0.049 51.992 52.037 0.007 0.000 1.451 3 A CB -1.435 17.563 19.000 -0.003 0.000 1.025 3 A HN 0.826 8.977 8.150 0.002 0.000 0.625 4 L N 0.105 121.340 121.223 0.020 0.000 1.978 4 L HA -0.548 3.813 4.340 0.036 0.000 0.218 4 L C 1.249 178.140 176.870 0.036 0.000 1.075 4 L CA 3.057 57.914 54.840 0.029 0.000 0.767 4 L CB -0.988 41.083 42.059 0.019 0.000 0.890 4 L HN 0.544 8.702 8.230 0.014 0.081 0.434 5 L N -2.801 118.437 121.223 0.025 0.000 2.034 5 L HA -0.459 3.896 4.340 0.025 0.000 0.217 5 L C 1.848 178.738 176.870 0.033 0.000 1.077 5 L CA 3.416 58.270 54.840 0.024 0.000 0.769 5 L CB -2.275 39.794 42.059 0.016 0.000 0.890 5 L HN -0.020 8.221 8.230 0.019 0.000 0.435 6 A N -2.317 120.521 122.820 0.030 0.000 1.897 6 A HA -0.153 4.188 4.320 0.035 0.000 0.215 6 A C 2.184 179.810 177.584 0.069 0.000 1.181 6 A CA 2.670 54.727 52.037 0.033 0.000 0.620 6 A CB -0.836 18.164 19.000 -0.001 0.000 0.821 6 A HN -0.783 7.296 8.150 0.022 0.084 0.443 7 L N 0.074 121.354 121.223 0.095 0.000 2.042 7 L HA -0.279 4.287 4.340 0.377 0.000 0.210 7 L C 2.239 179.237 176.870 0.214 0.000 1.076 7 L CA 2.923 57.896 54.840 0.223 0.000 0.749 7 L CB -0.547 41.602 42.059 0.149 0.000 0.893 7 L HN 0.519 8.589 8.230 0.065 0.199 0.432 8 A N -1.454 121.435 122.820 0.114 0.000 1.841 8 A HA -0.334 4.042 4.320 0.092 0.000 0.214 8 A C 1.592 179.220 177.584 0.072 0.000 1.195 8 A CA 2.882 54.970 52.037 0.085 0.000 0.611 8 A CB -0.375 18.656 19.000 0.051 0.000 0.835 8 A HN 0.511 8.581 8.150 0.086 0.131 0.443 9 L N -3.067 118.188 121.223 0.053 0.000 1.961 9 L HA -0.338 4.010 4.340 0.013 0.000 0.210 9 L C 2.116 178.985 176.870 -0.001 0.000 1.072 9 L CA 2.652 57.506 54.840 0.024 0.000 0.749 9 L CB -1.067 41.004 42.059 0.021 0.000 0.889 9 L HN -0.170 8.092 8.230 0.054 0.000 0.432 10 H N -2.164 116.842 119.070 -0.107 0.000 2.287 10 H HA -0.322 4.125 4.556 -0.182 0.000 0.292 10 H C 2.300 177.463 175.328 -0.276 0.000 1.068 10 H CA 2.831 58.737 56.048 -0.237 0.000 1.192 10 H CB 0.398 29.922 29.762 -0.397 0.000 1.360 10 H HN 0.225 8.449 8.280 0.094 0.113 0.516 11 H N -1.028 118.111 119.070 0.116 0.000 4.160 11 H HA -0.129 4.369 4.556 -0.096 0.000 0.191 11 H C -0.210 175.102 175.328 -0.026 0.000 1.546 11 H CA 0.974 57.023 56.048 0.003 0.000 1.415 11 H CB -2.376 27.407 29.762 0.035 0.000 1.703 11 H HN -0.369 7.897 8.280 -0.024 0.000 0.771 12 L N -0.135 121.076 121.223 -0.020 0.000 2.187 12 L HA 0.034 4.398 4.340 0.039 0.000 0.197 12 L C 0.465 177.359 176.870 0.041 0.000 1.090 12 L CA 0.888 55.733 54.840 0.009 0.000 0.781 12 L CB 1.323 43.363 42.059 -0.032 0.000 0.956 12 L HN 0.130 8.197 8.230 -0.153 0.071 0.463 13 A N -3.757 119.079 122.820 0.027 0.000 2.306 13 A HA 0.179 4.552 4.320 0.088 0.000 0.314 13 A C -1.371 176.360 177.584 0.246 0.000 1.164 13 A CA -0.134 51.956 52.037 0.088 0.000 0.822 13 A CB 1.382 20.407 19.000 0.042 0.000 1.130 13 A HN -0.023 8.104 8.150 -0.038 0.000 0.496 14 H N -0.525 118.577 119.070 0.053 0.000 1.796 14 H HA -0.120 4.470 4.556 0.056 0.000 0.115 14 H C 0.969 176.416 175.328 0.198 0.000 0.989 14 H CA 1.133 57.245 56.048 0.107 0.000 0.413 14 H CB 1.185 31.049 29.762 0.170 0.000 0.314 14 H HN 0.306 8.693 8.280 0.178 0.000 0.208 15 L N -0.065 121.326 121.223 0.279 0.000 2.275 15 L HA -0.061 4.489 4.340 0.350 0.000 0.215 15 L C 1.731 178.714 176.870 0.190 0.000 1.119 15 L CA 2.743 57.734 54.840 0.252 0.000 0.790 15 L CB -0.620 41.524 42.059 0.143 0.000 0.919 15 L HN 0.286 8.668 8.230 0.253 0.000 0.443 16 A N 0.425 123.305 122.820 0.100 0.000 1.832 16 A HA -0.219 4.129 4.320 0.047 0.000 0.214 16 A C 1.671 179.241 177.584 -0.023 0.000 1.200 16 A CA 3.162 55.221 52.037 0.036 0.000 0.610 16 A CB -1.110 17.899 19.000 0.015 0.000 0.842 16 A HN 0.013 8.185 8.150 0.105 0.041 0.444 17 L N -3.112 118.035 121.223 -0.128 0.000 2.058 17 L HA -0.575 3.668 4.340 -0.162 0.000 0.226 17 L C 2.463 179.183 176.870 -0.249 0.000 1.089 17 L CA 3.092 57.781 54.840 -0.251 0.000 0.799 17 L CB -1.577 40.215 42.059 -0.447 0.000 0.900 17 L HN 0.063 8.227 8.230 -0.109 0.000 0.442 18 H N -1.968 117.070 119.070 -0.053 0.000 2.256 18 H HA -0.313 4.219 4.556 -0.040 0.000 0.299 18 H C 2.452 177.767 175.328 -0.022 0.000 1.071 18 H CA 3.423 59.448 56.048 -0.038 0.000 1.280 18 H CB -0.242 29.500 29.762 -0.033 0.000 1.370 18 H HN -0.740 7.261 8.280 -0.461 0.002 0.490 19 L N -0.067 121.238 121.223 0.136 0.000 2.081 19 L HA -0.358 4.022 4.340 0.066 0.000 0.212 19 L C 1.911 178.800 176.870 0.032 0.000 1.080 19 L CA 3.207 58.089 54.840 0.069 0.000 0.754 19 L CB -1.063 41.032 42.059 0.060 0.000 0.893 19 L HN -0.472 7.868 8.230 0.184 0.000 0.433 20 A N -0.381 122.445 122.820 0.011 0.000 1.858 20 A HA -0.347 3.972 4.320 -0.002 0.000 0.216 20 A C 1.755 179.333 177.584 -0.010 0.000 1.190 20 A CA 3.152 55.184 52.037 -0.009 0.000 0.617 20 A CB -0.797 18.185 19.000 -0.030 0.000 0.827 20 A HN 0.918 8.854 8.150 0.008 0.219 0.443 21 L N -0.916 120.295 121.223 -0.020 0.000 1.989 21 L HA -0.500 3.828 4.340 -0.020 0.000 0.211 21 L C 2.493 179.366 176.870 0.004 0.000 1.071 21 L CA 3.475 58.306 54.840 -0.015 0.000 0.749 21 L CB -0.328 41.717 42.059 -0.023 0.000 0.890 21 L HN 0.369 8.459 8.230 -0.036 0.118 0.431 22 A N -1.230 121.601 122.820 0.019 0.000 1.917 22 A HA -0.367 3.965 4.320 0.020 0.000 0.219 22 A C 1.277 178.868 177.584 0.013 0.000 1.182 22 A CA 3.070 55.120 52.037 0.022 0.000 0.633 22 A CB -0.648 18.371 19.000 0.033 0.000 0.819 22 A HN 0.392 8.442 8.150 0.030 0.118 0.448 23 L N -3.164 118.066 121.223 0.011 0.000 2.007 23 L HA -0.244 4.101 4.340 0.008 0.000 0.205 23 L C 1.631 178.502 176.870 0.003 0.000 1.073 23 L CA 2.380 57.224 54.840 0.007 0.000 0.744 23 L CB 0.082 42.145 42.059 0.007 0.000 0.898 23 L HN -0.087 7.954 8.230 0.014 0.197 0.435 24 K N -4.410 115.990 120.400 -0.000 0.000 2.097 24 K HA -0.251 4.068 4.320 -0.003 0.000 0.206 24 K C 0.499 177.097 176.600 -0.002 0.000 1.049 24 K CA 1.657 57.942 56.287 -0.003 0.000 0.933 24 K CB 0.281 32.776 32.500 -0.008 0.000 0.717 24 K HN 0.300 8.434 8.250 -0.001 0.116 0.442 25 K N -3.158 117.242 120.400 -0.001 0.000 1.682 25 K HA -0.399 3.964 4.320 0.002 -0.042 0.585 25 K C -1.949 174.650 176.600 -0.002 0.000 1.828 25 K CA 1.182 57.469 56.287 0.000 0.000 0.967 25 K CB -0.122 32.379 32.500 0.002 0.000 1.624 25 K HN 0.100 8.211 8.250 -0.000 0.139 0.656 26 A N 0.000 122.819 122.820 -0.001 0.000 2.254 26 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 26 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 26 A CB 0.000 18.998 19.000 -0.002 0.000 0.831 26 A HN 0.000 8.150 8.150 0.000 0.000 0.486