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 2dym_1_B DATA FIRST_RESID 23 DATA SEQUENCE SMDDLLIRRL TDRNDKEAHL NELF 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 23 S HA 0.000 nan 4.470 nan 0.000 0.327 23 S C 0.000 174.599 174.600 -0.002 0.000 1.055 23 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 23 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 24 M N 1.519 121.117 119.600 -0.002 0.000 2.159 24 M HA -0.020 4.460 4.480 0.000 0.000 0.263 24 M C 1.061 177.359 176.300 -0.003 0.000 1.063 24 M CA 2.284 57.583 55.300 -0.003 0.000 1.110 24 M CB -0.469 32.130 32.600 -0.002 0.000 1.374 24 M HN 0.773 nan 8.290 nan 0.000 0.411 25 D N 0.068 120.466 120.400 -0.003 0.000 2.178 25 D HA -0.127 4.513 4.640 0.000 0.000 0.202 25 D C 1.494 177.792 176.300 -0.003 0.000 0.974 25 D CA 1.388 55.387 54.000 -0.003 0.000 0.841 25 D CB -0.406 40.393 40.800 -0.002 0.000 0.953 25 D HN 0.456 nan 8.370 nan 0.000 0.478 26 D N -0.228 120.170 120.400 -0.003 0.000 2.144 26 D HA -0.098 4.542 4.640 0.000 0.000 0.200 26 D C 1.924 178.222 176.300 -0.003 0.000 0.978 26 D CA 0.257 54.255 54.000 -0.003 0.000 0.833 26 D CB -0.072 40.726 40.800 -0.003 0.000 0.961 26 D HN 0.065 nan 8.370 nan 0.000 0.470 27 L N 0.323 121.544 121.223 -0.004 0.000 2.017 27 L HA -0.081 4.259 4.340 0.000 0.000 0.208 27 L C 1.822 178.689 176.870 -0.004 0.000 1.073 27 L CA 1.523 56.361 54.840 -0.004 0.000 0.745 27 L CB -0.450 41.607 42.059 -0.004 0.000 0.894 27 L HN 0.080 nan 8.230 nan 0.000 0.432 28 L N -1.131 120.090 121.223 -0.004 0.000 2.017 28 L HA -0.224 4.116 4.340 0.000 0.000 0.208 28 L C 2.538 179.405 176.870 -0.004 0.000 1.073 28 L CA 0.849 55.686 54.840 -0.004 0.000 0.745 28 L CB -0.700 41.357 42.059 -0.004 0.000 0.894 28 L HN 0.250 nan 8.230 nan 0.000 0.432 29 I N 0.078 120.645 120.570 -0.004 0.000 2.163 29 I HA -0.296 3.874 4.170 0.000 0.000 0.243 29 I C 2.774 178.889 176.117 -0.004 0.000 1.085 29 I CA 1.489 62.786 61.300 -0.004 0.000 1.347 29 I CB -1.030 36.968 38.000 -0.003 0.000 1.044 29 I HN 0.290 nan 8.210 nan 0.000 0.408 30 R N 1.374 121.871 120.500 -0.005 0.000 2.073 30 R HA -0.127 4.213 4.340 0.000 0.000 0.234 30 R C 2.425 178.721 176.300 -0.006 0.000 1.134 30 R CA 1.590 57.687 56.100 -0.005 0.000 0.952 30 R CB -0.375 29.921 30.300 -0.005 0.000 0.850 30 R HN 0.259 nan 8.270 nan 0.000 0.433 31 R N -0.521 119.975 120.500 -0.007 0.000 2.096 31 R HA -0.069 4.271 4.340 0.000 0.000 0.235 31 R C 1.927 178.223 176.300 -0.008 0.000 1.127 31 R CA 1.093 57.188 56.100 -0.008 0.000 0.968 31 R CB -0.349 29.946 30.300 -0.007 0.000 0.861 31 R HN 0.146 nan 8.270 nan 0.000 0.440 32 L N 0.179 121.398 121.223 -0.007 0.000 2.109 32 L HA -0.085 4.255 4.340 0.000 0.000 0.207 32 L C 2.137 179.003 176.870 -0.007 0.000 1.086 32 L CA 1.817 56.652 54.840 -0.007 0.000 0.760 32 L CB -0.986 41.070 42.059 -0.006 0.000 0.910 32 L HN 0.131 nan 8.230 nan 0.000 0.437 33 T N -1.105 113.445 114.554 -0.006 0.000 2.746 33 T HA -0.193 4.157 4.350 0.000 0.000 0.267 33 T C 1.562 176.259 174.700 -0.006 0.000 1.039 33 T CA 1.588 63.685 62.100 -0.005 0.000 1.142 33 T CB -0.185 68.680 68.868 -0.004 0.000 0.866 33 T HN 0.247 nan 8.240 nan 0.000 0.444 34 D N 0.525 120.920 120.400 -0.008 0.000 2.117 34 D HA -0.077 4.563 4.640 0.000 0.000 0.197 34 D C 2.301 178.594 176.300 -0.012 0.000 0.987 34 D CA 0.836 54.829 54.000 -0.011 0.000 0.829 34 D CB -0.084 40.708 40.800 -0.013 0.000 0.961 34 D HN 0.208 nan 8.370 nan 0.000 0.460 35 R N 0.216 120.709 120.500 -0.011 0.000 2.080 35 R HA -0.170 4.170 4.340 0.000 0.000 0.236 35 R C 1.701 177.995 176.300 -0.011 0.000 1.137 35 R CA 1.623 57.716 56.100 -0.012 0.000 0.943 35 R CB -0.224 30.069 30.300 -0.012 0.000 0.846 35 R HN 0.155 nan 8.270 nan 0.000 0.431 36 N N 1.022 119.717 118.700 -0.008 0.000 2.166 36 N HA -0.148 4.592 4.740 0.000 0.000 0.186 36 N C 1.254 176.765 175.510 0.001 0.000 1.019 36 N CA 1.535 54.581 53.050 -0.007 0.000 0.856 36 N CB -0.501 37.983 38.487 -0.005 0.000 0.993 36 N HN 0.304 nan 8.380 nan 0.000 0.426 37 D N 0.892 121.294 120.400 0.003 0.000 2.097 37 D HA -0.090 4.550 4.640 0.000 0.000 0.195 37 D C 1.793 178.107 176.300 0.023 0.000 0.989 37 D CA 1.038 55.045 54.000 0.013 0.000 0.827 37 D CB -0.088 40.713 40.800 0.001 0.000 0.966 37 D HN 0.321 nan 8.370 nan 0.000 0.456 38 K N 0.549 120.952 120.400 0.004 0.000 2.057 38 K HA -0.116 4.204 4.320 0.000 0.000 0.207 38 K C 2.039 178.655 176.600 0.027 0.000 1.049 38 K CA 0.950 57.242 56.287 0.008 0.000 0.931 38 K CB -0.082 32.411 32.500 -0.012 0.000 0.714 38 K HN 0.241 nan 8.250 nan 0.000 0.440 39 E N 0.206 120.406 120.200 0.000 0.000 2.274 39 E HA -0.089 4.261 4.350 0.000 0.000 0.194 39 E C 1.728 178.308 176.600 -0.032 0.000 0.996 39 E CA 0.647 57.031 56.400 -0.027 0.000 0.840 39 E CB 0.099 29.774 29.700 -0.040 0.000 0.772 39 E HN 0.314 nan 8.360 nan 0.000 0.491 40 A N 0.677 123.501 122.820 0.006 0.000 2.081 40 A HA -0.048 4.272 4.320 0.000 0.000 0.214 40 A C 0.746 178.355 177.584 0.043 0.000 1.158 40 A CA 0.040 52.082 52.037 0.009 0.000 0.724 40 A CB -0.318 18.694 19.000 0.021 0.000 0.826 40 A HN 0.192 nan 8.150 nan 0.000 0.463 41 H N -0.059 119.001 119.070 -0.018 0.000 3.094 41 H HA 0.174 4.731 4.556 0.000 0.000 0.320 41 H C 0.676 176.017 175.328 0.022 0.000 1.000 41 H CA 0.902 56.952 56.048 0.002 0.000 1.413 41 H CB -0.168 29.594 29.762 0.001 0.000 1.405 41 H HN 0.305 nan 8.280 nan 0.000 0.586 42 L N 3.178 124.104 121.223 -0.494 0.000 4.089 42 L HA -0.385 3.955 4.340 0.000 0.000 0.408 42 L C 1.499 178.373 176.870 0.007 0.000 1.184 42 L CA 0.862 55.541 54.840 -0.270 0.000 0.947 42 L CB -1.430 40.493 42.059 -0.227 0.000 2.066 42 L HN 0.839 nan 8.230 nan 0.000 0.851 43 N N 1.213 119.917 118.700 0.007 0.000 2.443 43 N HA -0.187 4.553 4.740 0.000 0.000 0.184 43 N C 1.301 176.892 175.510 0.135 0.000 1.037 43 N CA 1.410 54.513 53.050 0.087 0.000 0.896 43 N CB -0.101 38.403 38.487 0.027 0.000 0.959 43 N HN 0.775 nan 8.380 nan 0.000 0.442 44 E N 1.397 121.635 120.200 0.063 0.000 2.338 44 E HA -0.124 4.226 4.350 0.000 0.000 0.197 44 E C 1.747 178.365 176.600 0.031 0.000 1.007 44 E CA 0.476 56.899 56.400 0.038 0.000 0.849 44 E CB -0.415 29.286 29.700 0.002 0.000 0.774 44 E HN 0.474 nan 8.360 nan 0.000 0.506 45 L N -0.374 120.887 121.223 0.063 0.000 2.554 45 L HA 0.209 4.549 4.340 0.000 0.000 0.226 45 L C 0.580 177.272 176.870 -0.296 0.000 1.137 45 L CA 0.204 54.988 54.840 -0.093 0.000 0.863 45 L CB -0.118 41.877 42.059 -0.106 0.000 0.985 45 L HN -0.045 nan 8.230 nan 0.000 0.451 46 F N 0.000 119.935 119.950 -0.026 0.000 2.286 46 F HA 0.000 4.527 4.527 0.000 0.000 0.279 46 F CA 0.000 57.990 58.000 -0.017 0.000 1.383 46 F CB 0.000 38.991 39.000 -0.015 0.000 1.145 46 F HN 0.000 nan 8.300 nan 0.000 0.574