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_D DATA FIRST_RESID 1 DATA SEQUENCE RMKQIEDKLE EILSXYHIEN ELARIKKLLG ER 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 0.004 0.000 0.893 1 R CA 0.000 56.102 56.100 0.003 0.000 0.921 1 R CB 0.000 30.302 30.300 0.003 0.000 0.687 2 M N 1.929 121.531 119.600 0.004 0.000 2.446 2 M HA -0.071 4.391 4.480 -0.030 0.000 0.263 2 M C 1.753 178.056 176.300 0.005 0.000 1.066 2 M CA 1.322 56.624 55.300 0.004 0.000 1.087 2 M CB -0.057 32.546 32.600 0.004 0.000 1.406 2 M HN 0.063 nan 8.290 nan 0.000 0.459 3 K N 0.714 121.117 120.400 0.005 0.000 2.284 3 K HA -0.051 4.251 4.320 -0.030 0.000 0.198 3 K C 1.519 178.122 176.600 0.006 0.000 1.048 3 K CA 1.006 57.296 56.287 0.005 0.000 0.987 3 K CB -0.073 32.430 32.500 0.005 0.000 0.800 3 K HN 0.291 nan 8.250 nan 0.000 0.486 4 Q N 0.688 120.491 119.800 0.005 0.000 2.119 4 Q HA 0.020 4.342 4.340 -0.030 0.000 0.201 4 Q C 2.135 178.139 176.000 0.006 0.000 0.972 4 Q CA 1.575 57.382 55.803 0.005 0.000 0.847 4 Q CB -0.028 28.713 28.738 0.004 0.000 0.903 4 Q HN 0.332 nan 8.270 nan 0.000 0.433 5 I N 0.139 120.712 120.570 0.006 0.000 2.163 5 I HA -0.266 3.886 4.170 -0.030 0.000 0.240 5 I C 2.147 178.269 176.117 0.008 0.000 1.081 5 I CA 1.302 62.605 61.300 0.006 0.000 1.353 5 I CB -0.161 37.842 38.000 0.006 0.000 1.054 5 I HN 0.244 nan 8.210 nan 0.000 0.407 6 E N 0.544 120.749 120.200 0.009 0.000 2.118 6 E HA -0.254 4.078 4.350 -0.030 0.000 0.195 6 E C 1.622 178.229 176.600 0.012 0.000 0.992 6 E CA 1.476 57.883 56.400 0.011 0.000 0.804 6 E CB 0.049 29.754 29.700 0.010 0.000 0.741 6 E HN 0.427 nan 8.360 nan 0.000 0.458 7 D N 0.048 120.455 120.400 0.011 0.000 2.123 7 D HA -0.095 4.527 4.640 -0.030 0.000 0.200 7 D C 1.648 177.956 176.300 0.013 0.000 0.976 7 D CA 0.935 54.943 54.000 0.012 0.000 0.831 7 D CB 0.012 40.818 40.800 0.010 0.000 0.974 7 D HN 0.042 nan 8.370 nan 0.000 0.469 8 K N 0.084 120.490 120.400 0.011 0.000 2.057 8 K HA -0.039 4.263 4.320 -0.030 0.000 0.207 8 K C 2.192 178.800 176.600 0.013 0.000 1.049 8 K CA 0.584 56.878 56.287 0.010 0.000 0.931 8 K CB -0.150 32.354 32.500 0.007 0.000 0.714 8 K HN 0.150 nan 8.250 nan 0.000 0.440 9 L N 0.692 121.924 121.223 0.014 0.000 2.083 9 L HA -0.181 4.141 4.340 -0.030 0.000 0.209 9 L C 2.297 179.182 176.870 0.026 0.000 1.083 9 L CA 1.050 55.901 54.840 0.018 0.000 0.752 9 L CB -0.216 41.853 42.059 0.017 0.000 0.899 9 L HN 0.110 nan 8.230 nan 0.000 0.433 10 E N -0.022 120.193 120.200 0.026 0.000 2.208 10 E HA -0.214 4.118 4.350 -0.030 0.000 0.193 10 E C 2.021 178.643 176.600 0.038 0.000 0.988 10 E CA 0.778 57.198 56.400 0.033 0.000 0.828 10 E CB 0.107 29.824 29.700 0.028 0.000 0.763 10 E HN 0.376 nan 8.360 nan 0.000 0.478 11 E N -0.232 119.985 120.200 0.029 0.000 2.072 11 E HA -0.132 4.200 4.350 -0.030 0.000 0.190 11 E C 1.953 178.572 176.600 0.032 0.000 0.982 11 E CA 0.860 57.277 56.400 0.028 0.000 0.803 11 E CB -0.039 29.672 29.700 0.018 0.000 0.755 11 E HN 0.280 nan 8.360 nan 0.000 0.453 12 I N 0.983 121.569 120.570 0.026 0.000 2.179 12 I HA -0.277 3.875 4.170 -0.030 0.000 0.242 12 I C 2.304 178.444 176.117 0.038 0.000 1.088 12 I CA 0.577 61.891 61.300 0.023 0.000 1.357 12 I CB -0.187 37.820 38.000 0.011 0.000 1.051 12 I HN 0.244 nan 8.210 nan 0.000 0.409 13 L N 0.326 121.580 121.223 0.051 0.000 2.083 13 L HA -0.107 4.215 4.340 -0.030 0.000 0.209 13 L C 1.885 178.831 176.870 0.128 0.000 1.083 13 L CA 1.238 56.130 54.840 0.085 0.000 0.752 13 L CB -1.277 40.838 42.059 0.094 0.000 0.899 13 L HN 0.270 nan 8.230 nan 0.000 0.433 17 H N 0.589 119.742 119.070 0.138 0.000 2.319 17 H HA -0.121 4.412 4.556 -0.039 0.000 0.299 17 H C 1.955 177.309 175.328 0.044 0.000 1.092 17 H CA 2.530 58.623 56.048 0.076 0.000 1.302 17 H CB -0.123 29.670 29.762 0.052 0.000 1.373 17 H HN 0.241 nan 8.280 nan 0.000 0.497 18 I N 0.504 121.170 120.570 0.160 0.000 2.127 18 I HA -0.302 3.850 4.170 -0.030 0.000 0.241 18 I C 2.595 178.738 176.117 0.044 0.000 1.075 18 I CA 1.706 63.048 61.300 0.070 0.000 1.334 18 I CB -0.282 37.735 38.000 0.028 0.000 1.040 18 I HN 0.392 nan 8.210 nan 0.000 0.405 19 E N 1.034 121.250 120.200 0.026 0.000 2.085 19 E HA -0.264 4.068 4.350 -0.030 0.000 0.194 19 E C 1.877 178.505 176.600 0.047 0.000 0.994 19 E CA 1.575 57.989 56.400 0.023 0.000 0.801 19 E CB 0.053 29.765 29.700 0.019 0.000 0.743 19 E HN 0.471 nan 8.360 nan 0.000 0.453 20 N N 0.529 119.270 118.700 0.068 0.000 2.207 20 N HA -0.111 4.611 4.740 -0.030 0.000 0.182 20 N C 1.601 177.142 175.510 0.053 0.000 1.020 20 N CA 1.029 54.115 53.050 0.061 0.000 0.858 20 N CB -0.233 38.291 38.487 0.062 0.000 0.991 20 N HN 0.269 nan 8.380 nan 0.000 0.427 21 E N 0.929 121.166 120.200 0.062 0.000 2.070 21 E HA -0.118 4.214 4.350 -0.030 0.000 0.197 21 E C 1.993 178.612 176.600 0.032 0.000 1.004 21 E CA 0.839 57.267 56.400 0.048 0.000 0.805 21 E CB -0.175 29.555 29.700 0.051 0.000 0.744 21 E HN 0.261 nan 8.360 nan 0.000 0.451 22 L N 0.242 121.482 121.223 0.029 0.000 2.131 22 L HA -0.182 4.140 4.340 -0.030 0.000 0.210 22 L C 2.472 179.354 176.870 0.019 0.000 1.092 22 L CA 0.875 55.727 54.840 0.019 0.000 0.759 22 L CB -0.400 41.667 42.059 0.014 0.000 0.903 22 L HN 0.173 nan 8.230 nan 0.000 0.435 23 A N -0.098 122.736 122.820 0.024 0.000 1.930 23 A HA -0.217 4.085 4.320 -0.030 0.000 0.217 23 A C 2.362 179.957 177.584 0.018 0.000 1.175 23 A CA 1.511 53.561 52.037 0.021 0.000 0.627 23 A CB -0.392 18.623 19.000 0.025 0.000 0.815 23 A HN 0.254 nan 8.150 nan 0.000 0.443 24 R N -0.324 120.188 120.500 0.021 0.000 2.066 24 R HA 0.026 4.348 4.340 -0.030 0.000 0.232 24 R C 1.935 178.244 176.300 0.014 0.000 1.131 24 R CA 1.574 57.685 56.100 0.018 0.000 0.955 24 R CB -0.443 29.870 30.300 0.022 0.000 0.851 24 R HN 0.594 nan 8.270 nan 0.000 0.432 25 I N 0.613 121.191 120.570 0.014 0.000 2.226 25 I HA -0.314 3.838 4.170 -0.030 0.000 0.245 25 I C 2.509 178.632 176.117 0.009 0.000 1.100 25 I CA 1.278 62.584 61.300 0.011 0.000 1.374 25 I CB -0.291 37.716 38.000 0.011 0.000 1.057 25 I HN 0.187 nan 8.210 nan 0.000 0.413 26 K N 1.520 121.926 120.400 0.010 0.000 2.057 26 K HA -0.254 4.048 4.320 -0.030 0.000 0.207 26 K C 2.199 178.804 176.600 0.008 0.000 1.049 26 K CA 1.624 57.916 56.287 0.008 0.000 0.931 26 K CB -0.080 32.425 32.500 0.009 0.000 0.714 26 K HN 0.197 nan 8.250 nan 0.000 0.440 27 K N 0.857 121.263 120.400 0.009 0.000 2.032 27 K HA -0.181 4.121 4.320 -0.030 0.000 0.209 27 K C 2.252 178.856 176.600 0.007 0.000 1.048 27 K CA 1.346 57.638 56.287 0.008 0.000 0.927 27 K CB -0.255 32.251 32.500 0.009 0.000 0.712 27 K HN 0.110 nan 8.250 nan 0.000 0.441 28 L N 1.320 122.548 121.223 0.008 0.000 2.079 28 L HA -0.108 4.215 4.340 -0.030 0.000 0.210 28 L C 1.729 178.602 176.870 0.005 0.000 1.081 28 L CA 1.655 56.499 54.840 0.007 0.000 0.752 28 L CB -0.187 41.877 42.059 0.007 0.000 0.896 28 L HN 0.256 nan 8.230 nan 0.000 0.433 29 L N -0.488 120.738 121.223 0.005 0.000 2.591 29 L HA 0.233 4.555 4.340 -0.030 0.000 0.228 29 L C 1.295 178.168 176.870 0.004 0.000 1.133 29 L CA 0.003 54.846 54.840 0.004 0.000 0.880 29 L CB -0.749 41.312 42.059 0.004 0.000 1.033 29 L HN 0.369 nan 8.230 nan 0.000 0.450 30 G N -0.014 108.789 108.800 0.005 0.000 2.539 30 G HA2 0.065 4.007 3.960 -0.030 0.000 0.258 30 G HA3 0.065 4.007 3.960 -0.030 0.000 0.258 30 G C -0.292 174.610 174.900 0.004 0.000 1.202 30 G CA -0.424 44.679 45.100 0.004 0.000 0.851 30 G HN 0.167 nan 8.290 nan 0.000 0.556 31 E N 0.152 120.354 120.200 0.003 0.000 2.558 31 E HA -0.011 4.321 4.350 -0.030 0.000 0.255 31 E C 0.589 177.191 176.600 0.003 0.000 0.968 31 E CA -0.199 56.202 56.400 0.003 0.000 0.939 31 E CB 0.415 30.117 29.700 0.002 0.000 0.921 31 E HN 0.248 nan 8.360 nan 0.000 0.477 32 R N 0.000 120.502 120.500 0.003 0.000 0.000 32 R HA 0.000 4.322 4.340 -0.030 0.000 0.000 32 R CA 0.000 56.102 56.100 0.003 0.000 0.000 32 R CB 0.000 30.301 30.300 0.002 0.000 0.000 32 R HN 0.000 nan 8.270 nan 0.000 0.000