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 1u9f_1_A DATA FIRST_RESID 1 DATA SEQUENCE RMKQIEDKLE EILSXYHIEN ELARIKKLLG 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.302 176.300 0.003 0.000 0.893 1 R CA 0.000 56.101 56.100 0.002 0.000 0.921 1 R CB 0.000 30.301 30.300 0.002 0.000 0.687 2 M N 1.976 121.578 119.600 0.003 0.000 2.132 2 M HA -0.026 4.456 4.480 0.003 0.000 0.263 2 M C 1.978 178.280 176.300 0.004 0.000 1.065 2 M CA 1.791 57.092 55.300 0.003 0.000 1.122 2 M CB -0.060 32.542 32.600 0.003 0.000 1.365 2 M HN -0.008 nan 8.290 nan 0.000 0.411 3 K N -0.523 119.879 120.400 0.004 0.000 2.057 3 K HA -0.219 4.103 4.320 0.003 0.000 0.207 3 K C 1.874 178.477 176.600 0.005 0.000 1.049 3 K CA 1.710 58.000 56.287 0.004 0.000 0.931 3 K CB -0.102 32.400 32.500 0.004 0.000 0.714 3 K HN 0.507 nan 8.250 nan 0.000 0.440 4 Q N 0.415 120.218 119.800 0.004 0.000 2.084 4 Q HA -0.129 4.213 4.340 0.003 0.000 0.202 4 Q C 2.237 178.240 176.000 0.004 0.000 0.978 4 Q CA 1.653 57.459 55.803 0.004 0.000 0.844 4 Q CB -0.137 28.603 28.738 0.004 0.000 0.898 4 Q HN 0.341 nan 8.270 nan 0.000 0.426 5 I N 0.817 121.389 120.570 0.004 0.000 2.127 5 I HA -0.323 3.849 4.170 0.003 0.000 0.241 5 I C 2.485 178.605 176.117 0.005 0.000 1.075 5 I CA 1.428 62.730 61.300 0.003 0.000 1.334 5 I CB -0.301 37.701 38.000 0.003 0.000 1.040 5 I HN 0.289 nan 8.210 nan 0.000 0.405 6 E N 0.767 120.970 120.200 0.005 0.000 2.097 6 E HA -0.294 4.058 4.350 0.003 0.000 0.196 6 E C 1.686 178.291 176.600 0.008 0.000 1.000 6 E CA 1.781 58.185 56.400 0.007 0.000 0.804 6 E CB 0.053 29.757 29.700 0.007 0.000 0.740 6 E HN 0.409 nan 8.360 nan 0.000 0.454 7 D N 0.022 120.427 120.400 0.008 0.000 2.144 7 D HA -0.116 4.526 4.640 0.003 0.000 0.200 7 D C 1.752 178.058 176.300 0.010 0.000 0.978 7 D CA 0.936 54.942 54.000 0.010 0.000 0.833 7 D CB 0.004 40.809 40.800 0.009 0.000 0.961 7 D HN 0.179 nan 8.370 nan 0.000 0.470 8 K N 0.171 120.576 120.400 0.008 0.000 2.155 8 K HA 0.005 4.327 4.320 0.003 0.000 0.203 8 K C 2.308 178.912 176.600 0.006 0.000 1.052 8 K CA 0.317 56.608 56.287 0.007 0.000 0.948 8 K CB -0.032 32.471 32.500 0.004 0.000 0.728 8 K HN 0.187 nan 8.250 nan 0.000 0.448 9 L N 0.982 122.208 121.223 0.006 0.000 2.046 9 L HA -0.184 4.157 4.340 0.003 0.000 0.208 9 L C 2.530 179.406 176.870 0.010 0.000 1.077 9 L CA 1.099 55.942 54.840 0.005 0.000 0.747 9 L CB -0.290 41.772 42.059 0.005 0.000 0.896 9 L HN 0.137 nan 8.230 nan 0.000 0.432 10 E N 0.412 120.621 120.200 0.015 0.000 2.150 10 E HA -0.245 4.107 4.350 0.003 0.000 0.193 10 E C 1.984 178.599 176.600 0.026 0.000 0.985 10 E CA 1.204 57.618 56.400 0.023 0.000 0.814 10 E CB 0.032 29.745 29.700 0.022 0.000 0.752 10 E HN 0.390 nan 8.360 nan 0.000 0.466 11 E N -0.225 119.988 120.200 0.021 0.000 2.072 11 E HA -0.145 4.207 4.350 0.003 0.000 0.191 11 E C 2.115 178.727 176.600 0.019 0.000 0.985 11 E CA 1.063 57.477 56.400 0.024 0.000 0.801 11 E CB -0.138 29.573 29.700 0.019 0.000 0.750 11 E HN 0.333 nan 8.360 nan 0.000 0.452 12 I N 1.045 121.619 120.570 0.007 0.000 2.151 12 I HA -0.341 3.831 4.170 0.003 0.000 0.243 12 I C 2.422 178.525 176.117 -0.022 0.000 1.080 12 I CA 1.122 62.417 61.300 -0.008 0.000 1.339 12 I CB -0.186 37.805 38.000 -0.016 0.000 1.039 12 I HN 0.210 nan 8.210 nan 0.000 0.409 13 L N -0.289 120.927 121.223 -0.011 0.000 2.093 13 L HA -0.127 4.215 4.340 0.003 0.000 0.208 13 L C 1.638 178.520 176.870 0.019 0.000 1.085 13 L CA 0.478 55.311 54.840 -0.011 0.000 0.755 13 L CB -0.478 41.608 42.059 0.045 0.000 0.904 13 L HN 0.193 nan 8.230 nan 0.000 0.435 17 H N 0.892 120.025 119.070 0.105 0.000 2.321 17 H HA -0.111 4.448 4.556 0.006 0.000 0.300 17 H C 1.920 177.265 175.328 0.027 0.000 1.087 17 H CA 2.165 58.248 56.048 0.059 0.000 1.319 17 H CB 0.048 29.834 29.762 0.039 0.000 1.379 17 H HN 0.212 nan 8.280 nan 0.000 0.501 18 I N 0.974 121.617 120.570 0.122 0.000 2.194 18 I HA -0.294 3.878 4.170 0.003 0.000 0.246 18 I C 2.210 178.349 176.117 0.037 0.000 1.093 18 I CA 1.509 62.839 61.300 0.050 0.000 1.355 18 I CB -0.222 37.780 38.000 0.004 0.000 1.046 18 I HN 0.380 nan 8.210 nan 0.000 0.413 19 E N 0.540 120.758 120.200 0.029 0.000 2.077 19 E HA -0.213 4.139 4.350 0.003 0.000 0.193 19 E C 1.924 178.559 176.600 0.059 0.000 0.989 19 E CA 1.236 57.661 56.400 0.041 0.000 0.800 19 E CB -0.109 29.628 29.700 0.061 0.000 0.746 19 E HN 0.483 nan 8.360 nan 0.000 0.452 20 N N 1.058 119.807 118.700 0.083 0.000 2.069 20 N HA -0.176 4.566 4.740 0.003 0.000 0.191 20 N C 1.585 177.131 175.510 0.059 0.000 1.031 20 N CA 1.101 54.197 53.050 0.077 0.000 0.852 20 N CB -0.275 38.275 38.487 0.105 0.000 1.018 20 N HN 0.264 nan 8.380 nan 0.000 0.423 21 E N 0.515 120.752 120.200 0.061 0.000 2.058 21 E HA -0.087 4.265 4.350 0.003 0.000 0.194 21 E C 1.962 178.580 176.600 0.030 0.000 0.997 21 E CA 0.698 57.123 56.400 0.041 0.000 0.801 21 E CB -0.165 29.558 29.700 0.038 0.000 0.746 21 E HN 0.286 nan 8.360 nan 0.000 0.450 22 L N 0.226 121.466 121.223 0.028 0.000 2.275 22 L HA -0.127 4.215 4.340 0.003 0.000 0.215 22 L C 2.378 179.260 176.870 0.020 0.000 1.119 22 L CA 0.718 55.569 54.840 0.020 0.000 0.790 22 L CB -0.257 41.811 42.059 0.016 0.000 0.919 22 L HN 0.148 nan 8.230 nan 0.000 0.443 23 A N 0.259 123.094 122.820 0.026 0.000 1.935 23 A HA -0.080 4.242 4.320 0.003 0.000 0.214 23 A C 2.726 180.322 177.584 0.020 0.000 1.178 23 A CA 1.360 53.411 52.037 0.023 0.000 0.640 23 A CB -0.566 18.451 19.000 0.028 0.000 0.825 23 A HN 0.316 nan 8.150 nan 0.000 0.447 24 R N 0.426 120.939 120.500 0.022 0.000 2.088 24 R HA -0.109 4.232 4.340 0.003 0.000 0.232 24 R C 2.050 178.358 176.300 0.014 0.000 1.136 24 R CA 1.893 58.004 56.100 0.018 0.000 0.926 24 R CB -1.669 28.643 30.300 0.020 0.000 0.837 24 R HN 0.573 nan 8.270 nan 0.000 0.429 25 I N 0.525 121.103 120.570 0.014 0.000 2.185 25 I HA -0.358 3.813 4.170 0.003 0.000 0.246 25 I C 2.860 178.982 176.117 0.009 0.000 1.088 25 I CA 2.331 63.637 61.300 0.010 0.000 1.347 25 I CB -0.158 37.848 38.000 0.010 0.000 1.041 25 I HN 0.423 nan 8.210 nan 0.000 0.415 26 K N 0.932 121.338 120.400 0.011 0.000 2.155 26 K HA -0.200 4.122 4.320 0.003 0.000 0.203 26 K C 2.188 178.793 176.600 0.008 0.000 1.052 26 K CA 1.101 57.393 56.287 0.009 0.000 0.948 26 K CB 0.046 32.553 32.500 0.010 0.000 0.728 26 K HN 0.214 nan 8.250 nan 0.000 0.448 27 K N 1.023 121.429 120.400 0.009 0.000 1.991 27 K HA -0.131 4.191 4.320 0.003 0.000 0.207 27 K C 2.088 178.693 176.600 0.007 0.000 1.045 27 K CA 1.113 57.405 56.287 0.008 0.000 0.937 27 K CB -0.393 32.113 32.500 0.010 0.000 0.720 27 K HN 0.132 nan 8.250 nan 0.000 0.438 28 L N 1.204 122.431 121.223 0.007 0.000 2.119 28 L HA -0.272 4.070 4.340 0.003 0.000 0.226 28 L C 2.115 178.988 176.870 0.005 0.000 1.093 28 L CA 1.795 56.638 54.840 0.006 0.000 0.806 28 L CB -0.224 41.839 42.059 0.007 0.000 0.902 28 L HN 0.348 nan 8.230 nan 0.000 0.444 29 L N -1.237 119.989 121.223 0.005 0.000 2.591 29 L HA 0.154 4.496 4.340 0.003 0.000 0.228 29 L C 1.387 178.260 176.870 0.004 0.000 1.133 29 L CA -0.009 54.833 54.840 0.004 0.000 0.880 29 L CB -0.776 41.286 42.059 0.004 0.000 1.033 29 L HN 0.266 nan 8.230 nan 0.000 0.450 30 G N 0.000 108.803 108.800 0.005 0.000 5.446 30 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 30 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 30 G CA 0.000 45.103 45.100 0.005 0.000 0.502 30 G HN 0.000 nan 8.290 nan 0.000 0.925