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 1unz_1_A DATA FIRST_RESID 3 DATA SEQUENCE KQIEDKLEEI LSKLYHIENE LARSKKLL 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.601 176.600 0.002 0.000 0.988 3 K CA 0.000 56.288 56.287 0.002 0.000 0.838 3 K CB 0.000 32.501 32.500 0.002 0.000 1.064 4 Q N 1.065 120.866 119.800 0.001 0.000 2.124 4 Q HA -0.049 4.291 4.340 0.000 0.000 0.202 4 Q C 1.684 177.684 176.000 0.001 0.000 0.977 4 Q CA 1.831 57.634 55.803 0.001 0.000 0.850 4 Q CB 0.093 28.831 28.738 0.000 0.000 0.901 4 Q HN 0.389 nan 8.270 nan 0.000 0.429 5 I N 0.326 120.897 120.570 0.001 0.000 2.333 5 I HA -0.193 3.978 4.170 0.000 0.000 0.246 5 I C 2.167 178.286 176.117 0.002 0.000 1.106 5 I CA 0.646 61.947 61.300 0.001 0.000 1.411 5 I CB -0.085 37.916 38.000 0.001 0.000 1.082 5 I HN 0.148 nan 8.210 nan 0.000 0.420 6 E N 0.779 120.981 120.200 0.003 0.000 2.106 6 E HA -0.201 4.149 4.350 0.000 0.000 0.192 6 E C 1.724 178.328 176.600 0.006 0.000 0.984 6 E CA 1.130 57.533 56.400 0.005 0.000 0.806 6 E CB -0.323 29.380 29.700 0.006 0.000 0.750 6 E HN 0.404 nan 8.360 nan 0.000 0.458 7 D N 0.307 120.710 120.400 0.005 0.000 2.117 7 D HA -0.118 4.522 4.640 0.000 0.000 0.198 7 D C 1.759 178.062 176.300 0.005 0.000 0.982 7 D CA 0.844 54.847 54.000 0.005 0.000 0.828 7 D CB 0.088 40.889 40.800 0.003 0.000 0.967 7 D HN 0.018 nan 8.370 nan 0.000 0.464 8 K N 0.594 120.996 120.400 0.003 0.000 2.148 8 K HA -0.018 4.302 4.320 0.000 0.000 0.204 8 K C 2.385 178.986 176.600 0.002 0.000 1.050 8 K CA 0.218 56.505 56.287 0.002 0.000 0.942 8 K CB -0.567 31.933 32.500 -0.000 0.000 0.724 8 K HN 0.259 nan 8.250 nan 0.000 0.446 9 L N 0.885 122.110 121.223 0.003 0.000 2.056 9 L HA -0.187 4.153 4.340 0.000 0.000 0.207 9 L C 2.200 179.075 176.870 0.008 0.000 1.078 9 L CA 1.372 56.214 54.840 0.003 0.000 0.749 9 L CB -0.334 41.727 42.059 0.004 0.000 0.901 9 L HN 0.226 nan 8.230 nan 0.000 0.433 10 E N -0.092 120.117 120.200 0.014 0.000 2.106 10 E HA -0.207 4.143 4.350 0.000 0.000 0.192 10 E C 2.026 178.642 176.600 0.025 0.000 0.984 10 E CA 1.122 57.537 56.400 0.024 0.000 0.806 10 E CB -0.048 29.666 29.700 0.024 0.000 0.750 10 E HN 0.531 nan 8.360 nan 0.000 0.458 11 E N 0.969 121.178 120.200 0.015 0.000 2.051 11 E HA -0.192 4.158 4.350 0.000 0.000 0.192 11 E C 2.204 178.811 176.600 0.011 0.000 0.991 11 E CA 0.958 57.364 56.400 0.011 0.000 0.799 11 E CB -0.229 29.473 29.700 0.003 0.000 0.748 11 E HN 0.271 nan 8.360 nan 0.000 0.449 12 I N 0.825 121.398 120.570 0.004 0.000 2.118 12 I HA -0.290 3.880 4.170 0.000 0.000 0.241 12 I C 2.569 178.680 176.117 -0.010 0.000 1.070 12 I CA 0.859 62.156 61.300 -0.004 0.000 1.327 12 I CB -0.207 37.786 38.000 -0.011 0.000 1.034 12 I HN 0.121 nan 8.210 nan 0.000 0.405 13 L N 0.206 121.424 121.223 -0.008 0.000 2.027 13 L HA -0.210 4.130 4.340 0.000 0.000 0.206 13 L C 2.719 179.601 176.870 0.021 0.000 1.074 13 L CA 2.054 56.872 54.840 -0.036 0.000 0.745 13 L CB -0.608 41.449 42.059 -0.003 0.000 0.898 13 L HN 0.188 nan 8.230 nan 0.000 0.433 14 S N -0.856 114.903 115.700 0.098 0.000 2.383 14 S HA -0.267 4.203 4.470 0.000 0.000 0.229 14 S C 2.122 176.800 174.600 0.130 0.000 1.030 14 S CA 1.676 59.969 58.200 0.154 0.000 1.002 14 S CB -0.270 62.987 63.200 0.097 0.000 0.829 14 S HN 0.507 nan 8.310 nan 0.000 0.467 15 K N 0.348 120.788 120.400 0.068 0.000 2.063 15 K HA -0.055 4.265 4.320 0.000 0.000 0.208 15 K C 2.052 178.702 176.600 0.084 0.000 1.048 15 K CA 1.685 58.017 56.287 0.075 0.000 0.928 15 K CB -0.373 32.148 32.500 0.035 0.000 0.713 15 K HN 0.406 nan 8.250 nan 0.000 0.442 16 L N -0.529 120.701 121.223 0.011 0.000 2.046 16 L HA -0.206 4.134 4.340 0.000 0.000 0.208 16 L C 2.222 179.069 176.870 -0.037 0.000 1.077 16 L CA 1.219 56.028 54.840 -0.052 0.000 0.747 16 L CB -0.613 41.352 42.059 -0.158 0.000 0.896 16 L HN 0.132 nan 8.230 nan 0.000 0.432 17 Y N -0.654 119.676 120.300 0.051 0.000 2.207 17 Y HA -0.301 4.249 4.550 0.000 0.000 0.287 17 Y C 2.832 178.773 175.900 0.068 0.000 1.156 17 Y CA 1.830 59.959 58.100 0.048 0.000 1.182 17 Y CB -0.739 37.748 38.460 0.045 0.000 0.979 17 Y HN 0.238 nan 8.280 nan 0.000 0.521 18 H N -0.488 118.664 119.070 0.136 0.000 2.363 18 H HA -0.080 4.476 4.556 0.000 0.000 0.301 18 H C 2.083 177.442 175.328 0.052 0.000 1.074 18 H CA 1.904 57.999 56.048 0.078 0.000 1.354 18 H CB -0.343 29.452 29.762 0.055 0.000 1.397 18 H HN 0.255 nan 8.280 nan 0.000 0.516 19 I N 0.340 120.942 120.570 0.054 0.000 2.179 19 I HA -0.230 3.940 4.170 0.000 0.000 0.242 19 I C 2.329 178.424 176.117 -0.038 0.000 1.088 19 I CA 1.519 62.808 61.300 -0.018 0.000 1.357 19 I CB -0.323 37.692 38.000 0.024 0.000 1.051 19 I HN 0.397 nan 8.210 nan 0.000 0.409 20 E N 0.797 120.998 120.200 0.001 0.000 2.114 20 E HA -0.256 4.094 4.350 0.000 0.000 0.199 20 E C 1.852 178.451 176.600 -0.002 0.000 1.008 20 E CA 1.481 57.887 56.400 0.010 0.000 0.810 20 E CB -0.108 29.627 29.700 0.057 0.000 0.739 20 E HN 0.489 nan 8.360 nan 0.000 0.456 21 N N 0.493 119.186 118.700 -0.013 0.000 2.207 21 N HA -0.099 4.641 4.740 0.000 0.000 0.182 21 N C 1.547 176.998 175.510 -0.097 0.000 1.020 21 N CA 0.758 53.785 53.050 -0.039 0.000 0.858 21 N CB -0.170 38.299 38.487 -0.031 0.000 0.991 21 N HN 0.227 nan 8.380 nan 0.000 0.427 22 E N 0.936 121.023 120.200 -0.188 0.000 2.049 22 E HA -0.130 4.220 4.350 0.000 0.000 0.198 22 E C 1.940 178.489 176.600 -0.085 0.000 1.007 22 E CA 0.884 57.183 56.400 -0.168 0.000 0.809 22 E CB -0.246 29.330 29.700 -0.207 0.000 0.749 22 E HN 0.268 nan 8.360 nan 0.000 0.450 23 L N 0.310 121.495 121.223 -0.062 0.000 2.129 23 L HA -0.232 4.108 4.340 0.000 0.000 0.212 23 L C 2.422 179.277 176.870 -0.025 0.000 1.087 23 L CA 1.112 55.932 54.840 -0.034 0.000 0.757 23 L CB -0.443 41.602 42.059 -0.024 0.000 0.896 23 L HN 0.162 nan 8.230 nan 0.000 0.434 24 A N -0.430 122.375 122.820 -0.025 0.000 1.984 24 A HA -0.090 4.230 4.320 0.000 0.000 0.214 24 A C 2.448 180.021 177.584 -0.018 0.000 1.173 24 A CA 0.697 52.724 52.037 -0.015 0.000 0.673 24 A CB -0.313 18.682 19.000 -0.008 0.000 0.830 24 A HN 0.305 nan 8.150 nan 0.000 0.453 25 R N 0.001 120.484 120.500 -0.028 0.000 2.064 25 R HA -0.101 4.239 4.340 0.000 0.000 0.228 25 R C 2.237 178.525 176.300 -0.020 0.000 1.144 25 R CA 1.758 57.843 56.100 -0.025 0.000 0.932 25 R CB -0.565 29.714 30.300 -0.035 0.000 0.833 25 R HN 0.378 nan 8.270 nan 0.000 0.429 26 S N 1.047 116.733 115.700 -0.023 0.000 2.425 26 S HA -0.349 4.121 4.470 0.000 0.000 0.256 26 S C 1.709 176.301 174.600 -0.012 0.000 1.101 26 S CA 2.314 60.504 58.200 -0.017 0.000 1.188 26 S CB -0.503 62.685 63.200 -0.019 0.000 1.085 26 S HN 0.500 nan 8.310 nan 0.000 0.439 27 K N 1.121 121.513 120.400 -0.012 0.000 2.032 27 K HA -0.291 4.030 4.320 0.000 0.000 0.218 27 K C 2.083 178.679 176.600 -0.007 0.000 1.054 27 K CA 2.200 58.482 56.287 -0.008 0.000 0.941 27 K CB -0.294 32.202 32.500 -0.007 0.000 0.720 27 K HN 0.226 nan 8.250 nan 0.000 0.449 28 K N 0.583 120.978 120.400 -0.007 0.000 2.026 28 K HA -0.093 4.227 4.320 0.000 0.000 0.208 28 K C 2.087 178.684 176.600 -0.006 0.000 1.048 28 K CA 1.673 57.957 56.287 -0.006 0.000 0.929 28 K CB -0.151 32.345 32.500 -0.007 0.000 0.713 28 K HN 0.287 nan 8.250 nan 0.000 0.439 29 L N 0.395 121.615 121.223 -0.006 0.000 2.072 29 L HA -0.029 4.311 4.340 0.000 0.000 0.205 29 L C 1.348 178.215 176.870 -0.004 0.000 1.079 29 L CA -0.222 54.615 54.840 -0.005 0.000 0.752 29 L CB -0.573 41.483 42.059 -0.005 0.000 0.906 29 L HN 0.205 nan 8.230 nan 0.000 0.436 30 L N 0.000 121.220 121.223 -0.005 0.000 2.949 30 L HA 0.000 4.340 4.340 0.000 0.000 0.249 30 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 30 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 30 L HN 0.000 nan 8.230 nan 0.000 0.502