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 2kjn_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 4.324 4.320 0.007 0.000 0.191 1 K C 0.000 176.603 176.600 0.006 0.000 0.988 1 K CA 0.000 56.291 56.287 0.007 0.000 0.838 1 K CB 0.000 32.506 32.500 0.010 0.000 1.064 2 K N 1.690 122.094 120.400 0.008 0.000 2.349 2 K HA 0.250 4.572 4.320 0.005 0.000 0.289 2 K C -0.880 175.727 176.600 0.011 0.000 1.064 2 K CA 0.165 56.457 56.287 0.008 0.000 0.947 2 K CB -0.008 32.497 32.500 0.008 0.000 1.007 2 K HN 0.160 8.415 8.250 0.009 0.000 0.478 3 A N 5.024 127.848 122.820 0.006 0.000 2.384 3 A HA 0.436 4.768 4.320 0.020 0.000 0.312 3 A C -0.927 176.660 177.584 0.006 0.000 1.113 3 A CA -0.434 51.607 52.037 0.007 0.000 0.779 3 A CB 1.222 20.216 19.000 -0.009 0.000 1.307 3 A HN 0.287 8.439 8.150 0.002 0.000 0.436 4 L N -0.351 120.880 121.223 0.014 0.000 2.341 4 L HA 0.428 4.772 4.340 0.007 0.000 0.267 4 L C -0.154 176.720 176.870 0.007 0.000 1.022 4 L CA -0.967 53.882 54.840 0.014 0.000 0.844 4 L CB 0.756 42.831 42.059 0.026 0.000 1.436 4 L HN -0.020 8.226 8.230 0.026 0.000 0.483 5 L N 1.739 122.967 121.223 0.008 0.000 2.319 5 L HA 0.186 4.519 4.340 -0.012 0.000 0.280 5 L C -0.101 176.782 176.870 0.022 0.000 1.099 5 L CA 0.054 54.895 54.840 0.001 0.000 0.828 5 L CB -1.504 40.554 42.059 -0.002 0.000 1.150 5 L HN 0.027 8.263 8.230 0.009 0.000 0.442 6 A N 5.403 128.230 122.820 0.012 0.000 2.515 6 A HA 0.268 4.626 4.320 0.064 0.000 0.292 6 A C -1.813 175.788 177.584 0.029 0.000 1.065 6 A CA -0.480 51.600 52.037 0.071 0.000 0.641 6 A CB 1.510 20.671 19.000 0.269 0.000 1.306 6 A HN 0.075 8.212 8.150 -0.021 0.000 0.441 7 L N 0.278 121.573 121.223 0.120 0.000 2.255 7 L HA 0.244 4.594 4.340 0.017 0.000 0.289 7 L C 0.183 177.152 176.870 0.164 0.000 1.046 7 L CA -0.722 54.170 54.840 0.086 0.000 0.816 7 L CB 2.112 44.185 42.059 0.023 0.000 1.197 7 L HN 0.415 8.760 8.230 0.193 0.000 0.427 8 A N 7.019 129.839 122.820 0.001 0.000 2.076 8 A HA -0.266 3.938 4.320 -0.193 0.000 0.220 8 A C 1.682 179.361 177.584 0.157 0.000 1.160 8 A CA 2.653 54.679 52.037 -0.018 0.000 0.653 8 A CB -0.554 18.412 19.000 -0.055 0.000 0.801 8 A HN 0.768 8.899 8.150 -0.031 0.000 0.455 9 L N -2.041 119.282 121.223 0.168 0.000 1.982 9 L HA -0.308 4.110 4.340 0.130 0.000 0.206 9 L C 1.641 178.661 176.870 0.250 0.000 1.078 9 L CA 3.043 57.992 54.840 0.183 0.000 0.749 9 L CB -0.675 41.495 42.059 0.185 0.000 0.894 9 L HN -0.124 8.143 8.230 0.136 0.044 0.436 10 H N -1.387 117.761 119.070 0.130 0.000 2.357 10 H HA -0.446 4.165 4.556 0.092 0.000 0.296 10 H C 2.703 178.139 175.328 0.181 0.000 1.108 10 H CA 3.673 59.795 56.048 0.124 0.000 1.273 10 H CB -0.189 29.634 29.762 0.100 0.000 1.367 10 H HN 0.078 8.641 8.280 0.470 0.000 0.498 11 H N -0.512 118.711 119.070 0.255 0.000 2.362 11 H HA -0.339 4.433 4.556 0.360 0.000 0.294 11 H C 2.507 177.962 175.328 0.212 0.000 1.113 11 H CA 4.451 60.659 56.048 0.267 0.000 1.253 11 H CB 0.160 30.030 29.762 0.179 0.000 1.363 11 H HN 0.231 8.812 8.280 0.519 0.010 0.494 12 L N -1.602 119.762 121.223 0.235 0.000 2.044 12 L HA -0.299 4.086 4.340 0.076 0.000 0.205 12 L C 1.664 178.544 176.870 0.016 0.000 1.075 12 L CA 2.488 57.384 54.840 0.094 0.000 0.747 12 L CB -0.168 41.934 42.059 0.071 0.000 0.903 12 L HN 0.194 8.448 8.230 0.264 0.135 0.435 13 A N -1.783 121.051 122.820 0.024 0.000 2.019 13 A HA -0.381 3.903 4.320 -0.060 0.000 0.219 13 A C 1.973 179.550 177.584 -0.011 0.000 1.164 13 A CA 3.056 55.071 52.037 -0.038 0.000 0.644 13 A CB -0.947 17.983 19.000 -0.117 0.000 0.805 13 A HN -0.220 7.901 8.150 0.062 0.066 0.449 14 H N 0.048 119.105 119.070 -0.022 0.000 2.307 14 H HA -0.227 4.326 4.556 -0.006 0.000 0.303 14 H C 2.006 177.368 175.328 0.058 0.000 1.073 14 H CA 3.037 59.083 56.048 -0.003 0.000 1.338 14 H CB -0.012 29.720 29.762 -0.050 0.000 1.389 14 H HN 0.383 8.517 8.280 0.167 0.247 0.503 15 L N -0.050 120.792 121.223 -0.634 0.000 2.079 15 L HA -0.218 3.895 4.340 -0.379 0.000 0.210 15 L C 2.600 179.107 176.870 -0.604 0.000 1.081 15 L CA 2.897 57.437 54.840 -0.501 0.000 0.752 15 L CB -1.258 40.679 42.059 -0.204 0.000 0.896 15 L HN 0.146 8.068 8.230 -0.339 0.104 0.433 16 A N -1.454 121.167 122.820 -0.332 0.000 1.969 16 A HA -0.238 3.887 4.320 -0.325 0.000 0.218 16 A C 1.982 179.414 177.584 -0.253 0.000 1.169 16 A CA 3.194 55.065 52.037 -0.277 0.000 0.635 16 A CB -0.916 17.996 19.000 -0.147 0.000 0.810 16 A HN 0.364 8.184 8.150 -0.222 0.197 0.445 17 L N -1.120 120.009 121.223 -0.157 0.000 1.989 17 L HA -0.325 3.987 4.340 -0.046 0.000 0.211 17 L C 1.528 178.375 176.870 -0.038 0.000 1.071 17 L CA 3.103 57.917 54.840 -0.044 0.000 0.749 17 L CB -0.727 41.379 42.059 0.078 0.000 0.890 17 L HN -0.760 7.130 8.230 -0.134 0.260 0.431 18 H N -1.883 117.158 119.070 -0.049 0.000 2.372 18 H HA -0.091 4.457 4.556 -0.013 0.000 0.301 18 H C 2.269 177.570 175.328 -0.045 0.000 1.065 18 H CA 2.406 58.432 56.048 -0.035 0.000 1.364 18 H CB -0.372 29.370 29.762 -0.034 0.000 1.406 18 H HN -0.563 7.696 8.280 -0.035 0.000 0.521 19 L N -0.018 120.653 121.223 -0.920 0.000 2.137 19 L HA -0.448 3.688 4.340 -0.340 0.000 0.213 19 L C 2.395 179.137 176.870 -0.214 0.000 1.085 19 L CA 2.771 57.304 54.840 -0.512 0.000 0.760 19 L CB -1.726 40.029 42.059 -0.508 0.000 0.893 19 L HN 0.452 7.570 8.230 -1.684 0.102 0.434 20 A N -0.308 122.403 122.820 -0.183 0.000 1.832 20 A HA -0.294 3.973 4.320 -0.088 0.000 0.214 20 A C 2.105 179.661 177.584 -0.048 0.000 1.200 20 A CA 3.117 55.099 52.037 -0.092 0.000 0.610 20 A CB -0.777 18.180 19.000 -0.072 0.000 0.842 20 A HN 0.297 8.071 8.150 -0.241 0.231 0.444 21 L N -0.892 120.318 121.223 -0.022 0.000 2.013 21 L HA -0.378 3.963 4.340 0.000 0.000 0.212 21 L C 2.686 179.561 176.870 0.009 0.000 1.073 21 L CA 2.571 57.414 54.840 0.005 0.000 0.753 21 L CB -1.525 40.553 42.059 0.031 0.000 0.890 21 L HN -0.481 7.736 8.230 -0.023 0.000 0.432 22 A N -1.663 121.168 122.820 0.019 0.000 1.940 22 A HA -0.297 4.045 4.320 0.036 0.000 0.219 22 A C 1.411 178.996 177.584 0.003 0.000 1.176 22 A CA 2.951 55.005 52.037 0.028 0.000 0.631 22 A CB -0.303 18.735 19.000 0.063 0.000 0.814 22 A HN 0.740 8.775 8.150 0.021 0.128 0.446 23 L N -3.380 117.832 121.223 -0.019 0.000 2.168 23 L HA -0.122 4.209 4.340 -0.015 0.000 0.203 23 L C 1.591 178.452 176.870 -0.016 0.000 1.078 23 L CA 2.049 56.876 54.840 -0.021 0.000 0.780 23 L CB -0.165 41.871 42.059 -0.038 0.000 0.939 23 L HN -0.492 7.500 8.230 -0.034 0.218 0.451 24 K N -2.664 117.726 120.400 -0.017 0.000 2.103 24 K HA -0.164 4.148 4.320 -0.013 0.000 0.204 24 K C 0.834 177.431 176.600 -0.005 0.000 1.052 24 K CA 1.121 57.400 56.287 -0.012 0.000 0.945 24 K CB 0.802 33.294 32.500 -0.013 0.000 0.722 24 K HN 0.174 8.280 8.250 -0.022 0.131 0.443 25 K N 0.639 121.038 120.400 -0.001 0.000 2.338 25 K HA -0.145 4.176 4.320 0.002 0.000 0.290 25 K C -1.356 175.245 176.600 0.003 0.000 1.069 25 K CA 0.064 56.353 56.287 0.003 0.000 0.941 25 K CB 0.129 32.634 32.500 0.008 0.000 1.023 25 K HN 0.106 8.216 8.250 -0.001 0.139 0.477 26 A N 0.000 122.821 122.820 0.001 0.000 2.254 26 A HA 0.000 4.321 4.320 0.001 0.000 0.244 26 A CA 0.000 52.038 52.037 0.001 0.000 0.836 26 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 26 A HN 0.000 8.151 8.150 0.001 0.000 0.486