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 1uo1_1_B DATA FIRST_RESID 1 DATA SEQUENCE RMKQIEDKLE EILSKLYHIE NELARTKKLL GE 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 0.000 176.301 176.300 0.001 0.000 0.893 1 R CA 0.000 56.101 56.100 0.001 0.000 0.921 1 R CB 0.000 30.300 30.300 0.001 0.000 0.687 2 M N 1.006 120.607 119.600 0.002 0.000 2.394 2 M HA -0.037 4.443 4.480 -0.000 0.000 0.264 2 M C 1.755 178.057 176.300 0.003 0.000 1.073 2 M CA 1.370 56.671 55.300 0.002 0.000 1.111 2 M CB -0.246 32.355 32.600 0.002 0.000 1.401 2 M HN -0.075 nan 8.290 nan 0.000 0.448 3 K N 0.400 120.801 120.400 0.002 0.000 2.167 3 K HA -0.051 4.269 4.320 -0.000 0.000 0.203 3 K C 2.000 178.602 176.600 0.003 0.000 1.052 3 K CA 0.988 57.277 56.287 0.003 0.000 0.956 3 K CB -0.000 32.501 32.500 0.003 0.000 0.735 3 K HN 0.252 nan 8.250 nan 0.000 0.451 4 Q N 0.449 120.251 119.800 0.002 0.000 1.956 4 Q HA -0.222 4.118 4.340 -0.000 0.000 0.208 4 Q C 2.204 178.205 176.000 0.003 0.000 0.998 4 Q CA 2.043 57.847 55.803 0.002 0.000 0.855 4 Q CB -0.566 28.173 28.738 0.002 0.000 0.928 4 Q HN 0.347 nan 8.270 nan 0.000 0.418 5 I N 0.737 121.309 120.570 0.002 0.000 2.052 5 I HA -0.323 3.846 4.170 -0.000 0.000 0.235 5 I C 2.474 178.593 176.117 0.003 0.000 1.046 5 I CA 1.581 62.882 61.300 0.002 0.000 1.308 5 I CB -0.400 37.601 38.000 0.002 0.000 1.031 5 I HN 0.264 nan 8.210 nan 0.000 0.395 6 E N 0.997 121.200 120.200 0.004 0.000 2.236 6 E HA -0.296 4.054 4.350 -0.000 0.000 0.205 6 E C 1.558 178.163 176.600 0.008 0.000 1.028 6 E CA 1.884 58.288 56.400 0.006 0.000 0.827 6 E CB -0.142 29.561 29.700 0.006 0.000 0.735 6 E HN 0.446 nan 8.360 nan 0.000 0.470 7 D N -1.167 119.237 120.400 0.007 0.000 2.249 7 D HA -0.033 4.607 4.640 -0.000 0.000 0.205 7 D C 1.597 177.902 176.300 0.008 0.000 0.962 7 D CA 0.687 54.692 54.000 0.008 0.000 0.860 7 D CB 0.049 40.853 40.800 0.005 0.000 0.955 7 D HN 0.103 nan 8.370 nan 0.000 0.505 8 K N 0.061 120.464 120.400 0.006 0.000 2.242 8 K HA 0.171 4.491 4.320 -0.000 0.000 0.200 8 K C 2.158 178.761 176.600 0.005 0.000 1.050 8 K CA -0.019 56.271 56.287 0.005 0.000 0.981 8 K CB 0.203 32.705 32.500 0.003 0.000 0.795 8 K HN -0.027 nan 8.250 nan 0.000 0.477 9 L N 1.071 122.297 121.223 0.005 0.000 1.990 9 L HA -0.253 4.087 4.340 -0.000 0.000 0.213 9 L C 2.066 178.942 176.870 0.011 0.000 1.072 9 L CA 1.389 56.233 54.840 0.005 0.000 0.755 9 L CB -0.332 41.730 42.059 0.005 0.000 0.889 9 L HN 0.240 nan 8.230 nan 0.000 0.432 10 E N -0.426 119.786 120.200 0.019 0.000 2.208 10 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 10 E C 1.972 178.594 176.600 0.036 0.000 0.988 10 E CA 0.610 57.030 56.400 0.034 0.000 0.828 10 E CB 0.017 29.738 29.700 0.035 0.000 0.763 10 E HN 0.512 nan 8.360 nan 0.000 0.478 11 E N 0.889 121.103 120.200 0.023 0.000 2.077 11 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 11 E C 2.163 178.774 176.600 0.019 0.000 0.989 11 E CA 0.665 57.077 56.400 0.020 0.000 0.800 11 E CB -0.019 29.688 29.700 0.011 0.000 0.746 11 E HN 0.201 nan 8.360 nan 0.000 0.452 12 I N 0.733 121.308 120.570 0.009 0.000 2.264 12 I HA -0.299 3.871 4.170 -0.000 0.000 0.248 12 I C 2.384 178.492 176.117 -0.016 0.000 1.111 12 I CA 0.897 62.196 61.300 -0.003 0.000 1.382 12 I CB -0.192 37.802 38.000 -0.010 0.000 1.060 12 I HN 0.201 nan 8.210 nan 0.000 0.418 13 L N -0.256 120.961 121.223 -0.010 0.000 2.095 13 L HA -0.121 4.219 4.340 -0.000 0.000 0.204 13 L C 2.676 179.543 176.870 -0.005 0.000 1.080 13 L CA 0.981 55.788 54.840 -0.056 0.000 0.759 13 L CB -0.304 41.764 42.059 0.015 0.000 0.914 13 L HN 0.127 nan 8.230 nan 0.000 0.439 14 S N -0.383 115.384 115.700 0.112 0.000 2.382 14 S HA -0.230 4.240 4.470 -0.000 0.000 0.228 14 S C 1.950 176.643 174.600 0.156 0.000 1.027 14 S CA 1.359 59.674 58.200 0.191 0.000 0.991 14 S CB -0.133 63.134 63.200 0.110 0.000 0.823 14 S HN 0.253 nan 8.310 nan 0.000 0.469 15 K N 0.787 121.238 120.400 0.085 0.000 2.228 15 K HA 0.181 4.500 4.320 -0.000 0.000 0.202 15 K C 1.720 178.375 176.600 0.091 0.000 1.051 15 K CA 0.444 56.793 56.287 0.103 0.000 0.960 15 K CB -0.100 32.434 32.500 0.057 0.000 0.743 15 K HN 0.274 nan 8.250 nan 0.000 0.458 16 L N -0.497 120.726 121.223 0.000 0.000 2.109 16 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 16 L C 1.760 178.601 176.870 -0.048 0.000 1.086 16 L CA 0.992 55.797 54.840 -0.057 0.000 0.760 16 L CB -0.511 41.451 42.059 -0.161 0.000 0.910 16 L HN 0.160 nan 8.230 nan 0.000 0.437 17 Y N -0.878 119.451 120.300 0.049 0.000 2.128 17 Y HA -0.305 4.245 4.550 -0.000 0.000 0.284 17 Y C 2.858 178.805 175.900 0.079 0.000 1.154 17 Y CA 1.831 59.961 58.100 0.050 0.000 1.149 17 Y CB -0.934 37.553 38.460 0.045 0.000 0.976 17 Y HN 0.170 nan 8.280 nan 0.000 0.505 18 H N -0.030 119.127 119.070 0.146 0.000 2.387 18 H HA -0.143 4.413 4.556 -0.000 0.000 0.299 18 H C 1.944 177.303 175.328 0.052 0.000 1.099 18 H CA 2.034 58.130 56.048 0.080 0.000 1.315 18 H CB -0.417 29.379 29.762 0.057 0.000 1.380 18 H HN 0.325 nan 8.280 nan 0.000 0.513 19 I N -0.019 120.556 120.570 0.008 0.000 2.286 19 I HA -0.172 3.998 4.170 -0.000 0.000 0.245 19 I C 2.359 178.437 176.117 -0.064 0.000 1.104 19 I CA 1.161 62.420 61.300 -0.069 0.000 1.397 19 I CB -0.266 37.729 38.000 -0.008 0.000 1.072 19 I HN 0.330 nan 8.210 nan 0.000 0.417 20 E N 0.975 121.167 120.200 -0.013 0.000 2.097 20 E HA -0.264 4.086 4.350 -0.000 0.000 0.196 20 E C 1.824 178.414 176.600 -0.016 0.000 1.000 20 E CA 1.746 58.143 56.400 -0.004 0.000 0.804 20 E CB -0.288 29.437 29.700 0.041 0.000 0.740 20 E HN 0.608 nan 8.360 nan 0.000 0.454 21 N N 0.317 119.004 118.700 -0.022 0.000 2.142 21 N HA -0.151 4.589 4.740 -0.000 0.000 0.186 21 N C 1.688 177.140 175.510 -0.097 0.000 1.023 21 N CA 0.873 53.898 53.050 -0.042 0.000 0.852 21 N CB -0.007 38.464 38.487 -0.027 0.000 0.998 21 N HN 0.180 nan 8.380 nan 0.000 0.424 22 E N 0.885 120.965 120.200 -0.199 0.000 2.033 22 E HA -0.195 4.155 4.350 -0.000 0.000 0.199 22 E C 1.566 178.110 176.600 -0.094 0.000 1.011 22 E CA 0.945 57.236 56.400 -0.182 0.000 0.815 22 E CB -0.142 29.405 29.700 -0.254 0.000 0.755 22 E HN 0.171 nan 8.360 nan 0.000 0.451 23 L N 0.315 121.494 121.223 -0.074 0.000 2.349 23 L HA -0.150 4.190 4.340 -0.000 0.000 0.220 23 L C 2.048 178.900 176.870 -0.031 0.000 1.130 23 L CA 1.473 56.287 54.840 -0.043 0.000 0.791 23 L CB -1.059 40.980 42.059 -0.034 0.000 0.918 23 L HN 0.131 nan 8.230 nan 0.000 0.444 24 A N -0.869 121.932 122.820 -0.032 0.000 1.956 24 A HA -0.062 4.257 4.320 -0.000 0.000 0.212 24 A C 2.357 179.931 177.584 -0.016 0.000 1.188 24 A CA 0.392 52.419 52.037 -0.018 0.000 0.675 24 A CB -0.156 18.838 19.000 -0.010 0.000 0.845 24 A HN 0.337 nan 8.150 nan 0.000 0.455 25 R N -0.307 120.180 120.500 -0.022 0.000 2.081 25 R HA -0.079 4.261 4.340 -0.000 0.000 0.235 25 R C 2.113 178.403 176.300 -0.016 0.000 1.131 25 R CA 1.863 57.952 56.100 -0.017 0.000 0.960 25 R CB -1.075 29.213 30.300 -0.019 0.000 0.856 25 R HN 0.414 nan 8.270 nan 0.000 0.436 26 T N 1.919 116.460 114.554 -0.021 0.000 2.684 26 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 26 T C 1.689 176.382 174.700 -0.012 0.000 1.036 26 T CA 1.787 63.877 62.100 -0.016 0.000 1.148 26 T CB -0.137 68.720 68.868 -0.018 0.000 0.863 26 T HN 0.381 nan 8.240 nan 0.000 0.436 27 K N 1.930 122.322 120.400 -0.013 0.000 2.486 27 K HA -0.054 4.266 4.320 -0.000 0.000 0.194 27 K C 1.849 178.445 176.600 -0.007 0.000 1.033 27 K CA 0.963 57.244 56.287 -0.009 0.000 1.004 27 K CB 0.006 32.502 32.500 -0.008 0.000 0.798 27 K HN 0.471 nan 8.250 nan 0.000 0.495 28 K N -0.069 120.327 120.400 -0.007 0.000 2.172 28 K HA 0.029 4.349 4.320 -0.000 0.000 0.203 28 K C 1.933 178.531 176.600 -0.004 0.000 1.040 28 K CA -0.129 56.155 56.287 -0.005 0.000 0.974 28 K CB -0.383 32.115 32.500 -0.004 0.000 0.857 28 K HN -0.169 nan 8.250 nan 0.000 0.464 29 L N 1.632 122.853 121.223 -0.004 0.000 2.017 29 L HA -0.261 4.079 4.340 -0.000 0.000 0.234 29 L C 2.295 179.163 176.870 -0.004 0.000 1.097 29 L CA 1.624 56.462 54.840 -0.004 0.000 0.816 29 L CB -1.318 40.739 42.059 -0.005 0.000 0.914 29 L HN 0.255 nan 8.230 nan 0.000 0.444 30 L N -0.120 121.100 121.223 -0.004 0.000 2.082 30 L HA -0.226 4.114 4.340 -0.000 0.000 0.223 30 L C 2.063 178.931 176.870 -0.003 0.000 1.086 30 L CA 2.162 57.000 54.840 -0.004 0.000 0.793 30 L CB -1.856 40.200 42.059 -0.005 0.000 0.896 30 L HN 0.478 nan 8.230 nan 0.000 0.441 31 G N -1.122 107.676 108.800 -0.003 0.000 3.337 31 G HA2 0.363 4.323 3.960 -0.000 0.000 0.226 31 G HA3 0.363 4.323 3.960 -0.000 0.000 0.226 31 G C 0.315 175.214 174.900 -0.002 0.000 1.295 31 G CA 1.002 46.100 45.100 -0.002 0.000 1.427 31 G HN 0.676 nan 8.290 nan 0.000 0.535 32 E N 0.000 120.199 120.200 -0.002 0.000 0.000 32 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 32 E CA 0.000 nan 56.400 nan 0.000 0.000 32 E CB 0.000 nan 29.700 nan 0.000 0.000 32 E HN 0.000 nan 8.360 nan 0.000 0.000