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 1goe_20_A DATA FIRST_RESID 1 DATA SEQUENCE SEEPPISLDL TXHLXREVLE MARAEQLAQQ AHSNRKLMEI I 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 S HA 0.000 4.470 4.470 0.001 0.000 0.327 1 S C 0.000 174.601 174.600 0.001 0.000 1.055 1 S CA 0.000 58.200 58.200 0.001 0.000 1.107 1 S CB 0.000 63.200 63.200 0.001 0.000 0.593 2 E N 2.785 122.986 120.200 0.001 0.000 2.349 2 E HA 0.352 4.703 4.350 0.001 0.000 0.265 2 E C -1.428 175.172 176.600 0.001 0.000 1.064 2 E CA 0.687 57.088 56.400 0.001 0.000 0.886 2 E CB 1.528 31.229 29.700 0.001 0.000 1.036 2 E HN 0.136 8.497 8.360 0.001 0.000 0.413 3 E N 0.602 120.803 120.200 0.002 0.000 2.437 3 E HA 0.271 4.622 4.350 0.002 0.000 0.280 3 E C -2.456 174.146 176.600 0.003 0.000 1.044 3 E CA -1.966 54.435 56.400 0.002 0.000 0.826 3 E CB 1.798 31.499 29.700 0.002 0.000 1.358 3 E HN 0.053 8.414 8.360 0.002 0.000 0.459 4 P HA 0.263 4.685 4.420 0.003 0.000 0.272 4 P C -1.838 175.464 177.300 0.004 0.000 1.240 4 P CA -1.172 61.930 63.100 0.004 0.000 0.791 4 P CB -0.255 31.448 31.700 0.004 0.000 0.978 5 P HA 0.205 4.628 4.420 0.005 0.000 0.230 5 P C -0.612 176.692 177.300 0.007 0.000 1.791 5 P CA -0.407 62.696 63.100 0.006 0.000 1.020 5 P CB -1.446 30.257 31.700 0.006 0.000 1.977 6 I N 2.451 123.025 120.570 0.007 0.000 2.252 6 I HA -0.398 3.778 4.170 0.010 0.000 0.245 6 I C 0.816 176.939 176.117 0.010 0.000 1.102 6 I CA 2.263 63.568 61.300 0.008 0.000 1.385 6 I CB -0.155 37.848 38.000 0.006 0.000 1.064 6 I HN 0.181 8.343 8.210 0.006 0.051 0.414 7 S N -0.447 115.258 115.700 0.008 0.000 2.419 7 S HA -0.287 4.188 4.470 0.009 0.000 0.233 7 S C 1.847 176.455 174.600 0.012 0.000 1.016 7 S CA 3.130 61.335 58.200 0.009 0.000 0.974 7 S CB -0.446 62.757 63.200 0.006 0.000 0.786 7 S HN 0.167 8.481 8.310 0.006 0.000 0.492 8 L N 0.715 121.945 121.223 0.012 0.000 2.095 8 L HA -0.148 4.200 4.340 0.013 0.000 0.204 8 L C 1.396 178.276 176.870 0.017 0.000 1.080 8 L CA 2.152 57.000 54.840 0.013 0.000 0.759 8 L CB -0.505 41.560 42.059 0.009 0.000 0.914 8 L HN -0.620 7.456 8.230 0.010 0.160 0.439 9 D N -1.633 118.777 120.400 0.018 0.000 2.097 9 D HA -0.172 4.479 4.640 0.019 0.000 0.195 9 D C 2.803 179.125 176.300 0.037 0.000 0.989 9 D CA 2.864 56.878 54.000 0.022 0.000 0.827 9 D CB 0.688 41.499 40.800 0.019 0.000 0.966 9 D HN -0.382 7.997 8.370 0.015 0.000 0.456 10 L N -2.575 118.671 121.223 0.038 0.000 2.083 10 L HA -0.203 4.182 4.340 0.076 0.000 0.209 10 L C 1.138 178.045 176.870 0.061 0.000 1.083 10 L CA 2.080 56.951 54.840 0.052 0.000 0.752 10 L CB -0.784 41.290 42.059 0.026 0.000 0.899 10 L HN -0.072 8.174 8.230 0.027 0.000 0.433 17 E N -1.629 118.595 120.200 0.040 0.000 2.756 17 E HA 0.068 4.432 4.350 0.023 0.000 0.192 17 E C 0.537 177.149 176.600 0.019 0.000 1.022 17 E CA 0.648 57.064 56.400 0.027 0.000 1.224 17 E CB 2.426 32.141 29.700 0.026 0.000 1.252 17 E HN -0.247 8.018 8.360 0.045 0.122 0.494 18 V N 0.040 119.965 119.914 0.019 0.000 3.380 18 V HA -0.204 3.922 4.120 0.011 0.000 0.268 18 V C 0.406 176.507 176.094 0.011 0.000 1.168 18 V CA 2.705 65.013 62.300 0.013 0.000 1.156 18 V CB 0.135 31.965 31.823 0.013 0.000 0.785 18 V HN -0.203 8.001 8.190 0.024 0.000 0.487 19 L N -2.058 119.172 121.223 0.013 0.000 2.600 19 L HA 0.049 4.393 4.340 0.007 0.000 0.213 19 L C 1.319 178.194 176.870 0.008 0.000 1.045 19 L CA 1.678 56.523 54.840 0.009 0.000 0.863 19 L CB 0.516 42.579 42.059 0.008 0.000 1.189 19 L HN -0.460 7.737 8.230 0.016 0.043 0.484 20 E N 0.156 120.362 120.200 0.010 0.000 2.046 20 E HA -0.329 4.024 4.350 0.005 0.000 0.190 20 E C 1.753 178.357 176.600 0.007 0.000 0.982 20 E CA 3.365 59.770 56.400 0.008 0.000 0.800 20 E CB -0.143 29.564 29.700 0.011 0.000 0.756 20 E HN -0.043 8.326 8.360 0.015 0.000 0.449 21 M N 0.297 119.903 119.600 0.009 0.000 2.099 21 M HA -0.381 4.102 4.480 0.004 0.000 0.262 21 M C 1.569 177.872 176.300 0.005 0.000 1.067 21 M CA 3.975 59.278 55.300 0.006 0.000 1.124 21 M CB 0.012 32.616 32.600 0.007 0.000 1.353 21 M HN -0.286 7.901 8.290 0.012 0.110 0.410 22 A N -1.178 121.645 122.820 0.006 0.000 1.883 22 A HA -0.357 3.966 4.320 0.005 0.000 0.217 22 A C 2.062 179.649 177.584 0.005 0.000 1.186 22 A CA 3.520 55.561 52.037 0.006 0.000 0.624 22 A CB -1.038 17.965 19.000 0.006 0.000 0.822 22 A HN -0.281 7.873 8.150 0.008 0.000 0.444 23 R N -1.825 118.678 120.500 0.005 0.000 2.081 23 R HA -0.301 4.042 4.340 0.004 0.000 0.235 23 R C 2.381 178.683 176.300 0.003 0.000 1.131 23 R CA 2.582 58.684 56.100 0.004 0.000 0.960 23 R CB -0.302 30.000 30.300 0.003 0.000 0.856 23 R HN -0.064 8.090 8.270 0.005 0.120 0.436 24 A N -0.489 122.332 122.820 0.002 0.000 1.873 24 A HA -0.195 4.124 4.320 -0.002 0.000 0.215 24 A C 2.053 179.636 177.584 -0.001 0.000 1.186 24 A CA 3.125 55.161 52.037 -0.001 0.000 0.616 24 A CB -0.931 18.067 19.000 -0.003 0.000 0.823 24 A HN 0.178 8.330 8.150 0.002 0.000 0.442 25 E N -1.448 118.752 120.200 0.000 0.000 2.153 25 E HA -0.407 3.943 4.350 -0.001 0.000 0.194 25 E C 2.088 178.692 176.600 0.006 0.000 0.988 25 E CA 2.945 59.346 56.400 0.002 0.000 0.811 25 E CB -0.099 29.603 29.700 0.003 0.000 0.746 25 E HN 0.002 8.363 8.360 0.001 0.000 0.466 26 Q N -0.020 119.784 119.800 0.007 0.000 2.083 26 Q HA -0.230 4.117 4.340 0.011 0.000 0.198 26 Q C 2.625 178.632 176.000 0.011 0.000 0.969 26 Q CA 3.094 58.902 55.803 0.009 0.000 0.838 26 Q CB -0.038 28.704 28.738 0.008 0.000 0.900 26 Q HN -0.343 7.839 8.270 0.005 0.092 0.436 27 L N -0.775 120.453 121.223 0.008 0.000 2.141 27 L HA -0.313 4.034 4.340 0.012 0.000 0.209 27 L C 1.785 178.663 176.870 0.013 0.000 1.094 27 L CA 2.890 57.735 54.840 0.010 0.000 0.763 27 L CB -0.243 41.819 42.059 0.005 0.000 0.908 27 L HN 0.010 8.046 8.230 0.005 0.198 0.437 28 A N -1.712 121.113 122.820 0.008 0.000 1.861 28 A HA -0.220 4.097 4.320 -0.005 0.000 0.212 28 A C 1.825 179.428 177.584 0.032 0.000 1.199 28 A CA 3.033 55.071 52.037 0.002 0.000 0.613 28 A CB -0.797 18.191 19.000 -0.019 0.000 0.846 28 A HN 0.210 8.220 8.150 0.005 0.144 0.446 29 Q N -0.230 119.589 119.800 0.032 0.000 2.077 29 Q HA -0.462 3.916 4.340 0.062 0.000 0.206 29 Q C 2.119 178.151 176.000 0.053 0.000 0.989 29 Q CA 3.752 59.582 55.803 0.046 0.000 0.853 29 Q CB -0.317 28.438 28.738 0.029 0.000 0.907 29 Q HN 0.082 8.253 8.270 0.019 0.110 0.418 30 Q N -1.615 118.209 119.800 0.039 0.000 2.311 30 Q HA -0.150 4.208 4.340 0.031 0.000 0.203 30 Q C 2.203 178.230 176.000 0.045 0.000 0.954 30 Q CA 2.219 58.043 55.803 0.034 0.000 0.885 30 Q CB -0.106 28.645 28.738 0.022 0.000 0.963 30 Q HN -0.109 8.172 8.270 0.030 0.007 0.471 31 A N 0.643 123.499 122.820 0.060 0.000 1.874 31 A HA -0.205 4.148 4.320 0.055 0.000 0.214 31 A C 1.759 179.424 177.584 0.135 0.000 1.189 31 A CA 3.030 55.112 52.037 0.075 0.000 0.615 31 A CB -0.939 18.096 19.000 0.060 0.000 0.830 31 A HN -0.178 7.843 8.150 0.055 0.162 0.443 32 H N -1.537 117.534 119.070 0.001 0.000 2.403 32 H HA -0.154 4.403 4.556 0.001 0.000 0.298 32 H C 2.356 177.684 175.328 0.001 0.000 1.059 32 H CA 2.490 58.539 56.048 0.001 0.000 1.363 32 H CB 0.796 30.559 29.762 0.001 0.000 1.410 32 H HN 0.157 8.555 8.280 0.197 0.000 0.528 33 S N -0.350 115.393 115.700 0.071 0.000 2.354 33 S HA -0.402 4.060 4.470 -0.015 0.000 0.219 33 S C 1.794 176.391 174.600 -0.005 0.000 1.035 33 S CA 4.101 62.308 58.200 0.012 0.000 1.037 33 S CB -0.041 63.172 63.200 0.023 0.000 0.956 33 S HN 0.202 8.479 8.310 0.113 0.101 0.428 34 N N 0.674 119.382 118.700 0.014 0.000 2.244 34 N HA -0.288 4.451 4.740 -0.001 0.000 0.183 34 N C 2.300 177.808 175.510 -0.003 0.000 1.016 34 N CA 2.718 55.771 53.050 0.006 0.000 0.866 34 N CB -0.020 38.476 38.487 0.014 0.000 0.980 34 N HN -0.156 8.117 8.380 0.032 0.126 0.430 35 R N 0.323 120.823 120.500 -0.001 0.000 2.090 35 R HA -0.186 4.152 4.340 -0.003 0.000 0.228 35 R C 2.183 178.444 176.300 -0.064 0.000 1.110 35 R CA 2.663 58.755 56.100 -0.014 0.000 0.973 35 R CB -0.218 30.097 30.300 0.025 0.000 0.869 35 R HN 0.092 8.163 8.270 0.018 0.210 0.440 36 K N 0.348 120.682 120.400 -0.109 0.000 2.031 36 K HA -0.170 4.071 4.320 -0.132 0.000 0.205 36 K C 2.670 179.231 176.600 -0.065 0.000 1.049 36 K CA 2.624 58.838 56.287 -0.121 0.000 0.939 36 K CB -0.448 31.958 32.500 -0.158 0.000 0.717 36 K HN -0.165 7.825 8.250 -0.107 0.196 0.438 37 L N -0.939 120.256 121.223 -0.046 0.000 2.017 37 L HA -0.382 3.941 4.340 -0.029 0.000 0.208 37 L C 2.068 178.924 176.870 -0.022 0.000 1.073 37 L CA 3.384 58.207 54.840 -0.028 0.000 0.745 37 L CB 0.052 42.099 42.059 -0.019 0.000 0.894 37 L HN 0.075 8.277 8.230 -0.047 0.000 0.432 38 M N -1.354 118.234 119.600 -0.019 0.000 2.200 38 M HA -0.319 4.155 4.480 -0.010 0.000 0.265 38 M C 1.363 177.654 176.300 -0.015 0.000 1.066 38 M CA 3.237 58.529 55.300 -0.013 0.000 1.127 38 M CB 0.051 32.647 32.600 -0.007 0.000 1.379 38 M HN -0.054 8.115 8.290 -0.021 0.109 0.420 39 E N -0.062 120.125 120.200 -0.023 0.000 2.204 39 E HA -0.280 4.060 4.350 -0.016 0.000 0.195 39 E C 1.196 177.783 176.600 -0.022 0.000 0.990 39 E CA 2.343 58.729 56.400 -0.024 0.000 0.821 39 E CB 0.093 29.771 29.700 -0.036 0.000 0.750 39 E HN -0.234 7.921 8.360 -0.030 0.186 0.477 40 I N -1.706 118.849 120.570 -0.023 0.000 2.277 40 I HA -0.211 3.948 4.170 -0.019 0.000 0.243 40 I C 0.722 176.831 176.117 -0.013 0.000 1.094 40 I CA 0.915 62.204 61.300 -0.019 0.000 1.393 40 I CB 0.612 38.600 38.000 -0.020 0.000 1.078 40 I HN -0.820 7.211 8.210 -0.026 0.164 0.417 41 I N 0.000 120.563 120.570 -0.012 0.000 0.000 41 I HA 0.000 4.165 4.170 -0.008 0.000 0.000 41 I CA 0.000 61.295 61.300 -0.008 0.000 0.000 41 I CB 0.000 37.996 38.000 -0.007 0.000 0.000 41 I HN 0.000 8.136 8.210 -0.014 0.066 0.000