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 1uny_1_B DATA FIRST_RESID 1 DATA SEQUENCE RMKQIEDKLE EILSKLYHIE NELARGKKLL G 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 0.002 0.000 0.893 1 R CA 0.000 56.101 56.100 0.001 0.000 0.921 1 R CB 0.000 30.301 30.300 0.001 0.000 0.687 2 M N 1.230 120.831 119.600 0.002 0.000 2.331 2 M HA -0.159 4.321 4.480 -0.000 0.000 0.260 2 M C 1.317 177.619 176.300 0.003 0.000 1.072 2 M CA 1.769 57.071 55.300 0.003 0.000 1.065 2 M CB -0.680 31.922 32.600 0.003 0.000 1.392 2 M HN 0.415 nan 8.290 nan 0.000 0.427 3 K N 0.394 120.796 120.400 0.003 0.000 2.057 3 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 3 K C 1.789 178.391 176.600 0.003 0.000 1.050 3 K CA 1.627 57.916 56.287 0.003 0.000 0.935 3 K CB -0.131 32.370 32.500 0.002 0.000 0.715 3 K HN 0.424 nan 8.250 nan 0.000 0.439 4 Q N -0.254 119.548 119.800 0.003 0.000 2.062 4 Q HA 0.046 4.385 4.340 -0.000 0.000 0.196 4 Q C 2.145 178.146 176.000 0.003 0.000 0.967 4 Q CA 1.469 57.274 55.803 0.002 0.000 0.832 4 Q CB -0.069 28.670 28.738 0.001 0.000 0.899 4 Q HN 0.286 nan 8.270 nan 0.000 0.442 5 I N 1.022 121.594 120.570 0.003 0.000 2.194 5 I HA -0.291 3.879 4.170 -0.000 0.000 0.246 5 I C 2.166 178.285 176.117 0.005 0.000 1.093 5 I CA 1.109 62.411 61.300 0.003 0.000 1.355 5 I CB -0.247 37.755 38.000 0.002 0.000 1.046 5 I HN 0.251 nan 8.210 nan 0.000 0.413 6 E N 0.549 120.752 120.200 0.005 0.000 2.152 6 E HA -0.173 4.176 4.350 -0.000 0.000 0.192 6 E C 1.660 178.265 176.600 0.009 0.000 0.983 6 E CA 1.056 57.460 56.400 0.008 0.000 0.818 6 E CB -0.195 29.510 29.700 0.008 0.000 0.758 6 E HN 0.481 nan 8.360 nan 0.000 0.467 7 D N 0.284 120.689 120.400 0.007 0.000 2.183 7 D HA -0.082 4.558 4.640 -0.000 0.000 0.203 7 D C 1.833 178.138 176.300 0.008 0.000 0.969 7 D CA 0.819 54.824 54.000 0.008 0.000 0.842 7 D CB -0.010 40.794 40.800 0.006 0.000 0.957 7 D HN -0.012 nan 8.370 nan 0.000 0.484 8 K N 0.100 120.503 120.400 0.006 0.000 2.103 8 K HA 0.065 4.385 4.320 -0.000 0.000 0.204 8 K C 2.028 178.633 176.600 0.007 0.000 1.052 8 K CA 0.402 56.692 56.287 0.005 0.000 0.945 8 K CB -0.084 32.417 32.500 0.003 0.000 0.722 8 K HN 0.072 nan 8.250 nan 0.000 0.443 9 L N 0.511 121.739 121.223 0.008 0.000 2.046 9 L HA -0.197 4.142 4.340 -0.000 0.000 0.208 9 L C 2.199 179.079 176.870 0.017 0.000 1.077 9 L CA 1.127 55.972 54.840 0.009 0.000 0.747 9 L CB -0.341 41.724 42.059 0.009 0.000 0.896 9 L HN 0.185 nan 8.230 nan 0.000 0.432 10 E N -0.030 120.183 120.200 0.022 0.000 2.106 10 E HA -0.229 4.120 4.350 -0.000 0.000 0.192 10 E C 1.970 178.594 176.600 0.039 0.000 0.984 10 E CA 0.964 57.386 56.400 0.036 0.000 0.806 10 E CB -0.004 29.715 29.700 0.033 0.000 0.750 10 E HN 0.451 nan 8.360 nan 0.000 0.458 11 E N 0.163 120.378 120.200 0.025 0.000 2.106 11 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 11 E C 2.157 178.769 176.600 0.021 0.000 0.984 11 E CA 0.673 57.086 56.400 0.022 0.000 0.806 11 E CB -0.077 29.629 29.700 0.010 0.000 0.750 11 E HN 0.194 nan 8.360 nan 0.000 0.458 12 I N 0.751 121.329 120.570 0.013 0.000 2.163 12 I HA -0.313 3.857 4.170 -0.000 0.000 0.243 12 I C 2.473 178.590 176.117 -0.001 0.000 1.085 12 I CA 0.939 62.242 61.300 0.004 0.000 1.347 12 I CB -0.193 37.804 38.000 -0.004 0.000 1.044 12 I HN 0.241 nan 8.210 nan 0.000 0.408 13 L N 0.059 121.286 121.223 0.007 0.000 1.989 13 L HA -0.254 4.085 4.340 -0.000 0.000 0.211 13 L C 2.769 179.679 176.870 0.067 0.000 1.071 13 L CA 1.787 56.626 54.840 -0.002 0.000 0.749 13 L CB -0.348 41.743 42.059 0.053 0.000 0.890 13 L HN 0.254 nan 8.230 nan 0.000 0.431 14 S N -0.548 115.237 115.700 0.141 0.000 2.359 14 S HA -0.273 4.197 4.470 -0.000 0.000 0.224 14 S C 1.910 176.604 174.600 0.156 0.000 1.035 14 S CA 1.514 59.828 58.200 0.191 0.000 1.018 14 S CB -0.330 62.937 63.200 0.112 0.000 0.876 14 S HN 0.243 nan 8.310 nan 0.000 0.448 15 K N 1.157 121.608 120.400 0.085 0.000 2.103 15 K HA 0.017 4.337 4.320 -0.000 0.000 0.207 15 K C 1.917 178.574 176.600 0.095 0.000 1.048 15 K CA 0.932 57.271 56.287 0.087 0.000 0.930 15 K CB -0.449 32.075 32.500 0.039 0.000 0.716 15 K HN 0.306 nan 8.250 nan 0.000 0.444 16 L N -0.770 120.464 121.223 0.019 0.000 2.046 16 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 16 L C 1.996 178.824 176.870 -0.069 0.000 1.077 16 L CA 1.220 56.023 54.840 -0.062 0.000 0.747 16 L CB -0.507 41.453 42.059 -0.165 0.000 0.896 16 L HN 0.210 nan 8.230 nan 0.000 0.432 17 Y N -0.827 119.502 120.300 0.049 0.000 2.181 17 Y HA -0.291 4.259 4.550 0.000 0.000 0.288 17 Y C 2.807 178.737 175.900 0.051 0.000 1.146 17 Y CA 1.759 59.884 58.100 0.042 0.000 1.164 17 Y CB -0.818 37.667 38.460 0.043 0.000 0.982 17 Y HN 0.197 nan 8.280 nan 0.000 0.515 18 H N -0.277 118.882 119.070 0.149 0.000 2.352 18 H HA -0.164 4.392 4.556 -0.000 0.000 0.299 18 H C 2.074 177.433 175.328 0.053 0.000 1.097 18 H CA 2.224 58.322 56.048 0.083 0.000 1.311 18 H CB -0.437 29.360 29.762 0.057 0.000 1.377 18 H HN 0.287 nan 8.280 nan 0.000 0.504 19 I N 0.246 120.840 120.570 0.041 0.000 2.202 19 I HA -0.224 3.946 4.170 -0.000 0.000 0.242 19 I C 2.381 178.469 176.117 -0.048 0.000 1.091 19 I CA 1.489 62.777 61.300 -0.019 0.000 1.368 19 I CB -0.278 37.736 38.000 0.022 0.000 1.058 19 I HN 0.383 nan 8.210 nan 0.000 0.410 20 E N 0.732 120.921 120.200 -0.018 0.000 2.070 20 E HA -0.279 4.071 4.350 -0.000 0.000 0.197 20 E C 1.865 178.452 176.600 -0.022 0.000 1.004 20 E CA 1.865 58.259 56.400 -0.010 0.000 0.805 20 E CB -0.370 29.346 29.700 0.027 0.000 0.744 20 E HN 0.608 nan 8.360 nan 0.000 0.451 21 N N 0.321 118.999 118.700 -0.036 0.000 2.188 21 N HA -0.152 4.588 4.740 -0.000 0.000 0.184 21 N C 1.728 177.167 175.510 -0.118 0.000 1.018 21 N CA 0.740 53.751 53.050 -0.065 0.000 0.858 21 N CB 0.001 38.448 38.487 -0.067 0.000 0.989 21 N HN 0.178 nan 8.380 nan 0.000 0.426 22 E N 0.909 120.992 120.200 -0.195 0.000 2.077 22 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 22 E C 1.924 178.478 176.600 -0.077 0.000 0.989 22 E CA 0.734 57.041 56.400 -0.155 0.000 0.800 22 E CB -0.019 29.578 29.700 -0.172 0.000 0.746 22 E HN 0.339 nan 8.360 nan 0.000 0.452 23 L N 0.267 121.454 121.223 -0.059 0.000 2.141 23 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 23 L C 2.451 179.305 176.870 -0.027 0.000 1.094 23 L CA 0.894 55.714 54.840 -0.034 0.000 0.763 23 L CB -0.299 41.745 42.059 -0.025 0.000 0.908 23 L HN 0.157 nan 8.230 nan 0.000 0.437 24 A N -0.204 122.599 122.820 -0.029 0.000 1.930 24 A HA -0.172 4.148 4.320 -0.000 0.000 0.215 24 A C 2.384 179.956 177.584 -0.020 0.000 1.176 24 A CA 1.078 53.104 52.037 -0.018 0.000 0.632 24 A CB -0.409 18.584 19.000 -0.012 0.000 0.819 24 A HN 0.289 nan 8.150 nan 0.000 0.445 25 R N -0.406 120.076 120.500 -0.030 0.000 2.120 25 R HA -0.097 4.243 4.340 -0.000 0.000 0.234 25 R C 2.106 178.395 176.300 -0.019 0.000 1.123 25 R CA 1.461 57.546 56.100 -0.025 0.000 0.975 25 R CB -0.481 29.797 30.300 -0.037 0.000 0.866 25 R HN 0.467 nan 8.270 nan 0.000 0.446 26 G N 1.135 109.923 108.800 -0.020 0.000 2.396 26 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.214 26 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.214 26 G C 1.263 176.157 174.900 -0.011 0.000 1.166 26 G CA 0.745 45.836 45.100 -0.015 0.000 0.793 26 G HN 0.415 nan 8.290 nan 0.000 0.533 27 K N 0.597 120.991 120.400 -0.011 0.000 2.097 27 K HA -0.022 4.298 4.320 -0.000 0.000 0.205 27 K C 2.265 178.861 176.600 -0.006 0.000 1.050 27 K CA 1.528 57.810 56.287 -0.007 0.000 0.938 27 K CB -0.221 32.275 32.500 -0.007 0.000 0.718 27 K HN 0.180 nan 8.250 nan 0.000 0.442 28 K N 0.773 121.169 120.400 -0.007 0.000 1.991 28 K HA -0.114 4.206 4.320 -0.000 0.000 0.212 28 K C 2.080 178.677 176.600 -0.005 0.000 1.049 28 K CA 1.458 57.741 56.287 -0.005 0.000 0.932 28 K CB -0.326 32.170 32.500 -0.006 0.000 0.717 28 K HN 0.107 nan 8.250 nan 0.000 0.441 29 L N 0.834 122.054 121.223 -0.005 0.000 2.191 29 L HA -0.112 4.228 4.340 -0.000 0.000 0.212 29 L C 1.928 178.796 176.870 -0.003 0.000 1.103 29 L CA 1.259 56.097 54.840 -0.004 0.000 0.769 29 L CB -0.418 41.639 42.059 -0.004 0.000 0.908 29 L HN 0.275 nan 8.230 nan 0.000 0.438 30 L N -1.397 119.824 121.223 -0.004 0.000 1.944 30 L HA -0.103 4.237 4.340 -0.000 0.000 0.218 30 L C 1.150 178.019 176.870 -0.002 0.000 1.075 30 L CA 1.638 56.477 54.840 -0.003 0.000 0.767 30 L CB -0.704 41.353 42.059 -0.003 0.000 0.890 30 L HN 0.475 nan 8.230 nan 0.000 0.434 31 G N 0.000 108.799 108.800 -0.002 0.000 5.446 31 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 31 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 31 G CA 0.000 nan 45.100 nan 0.000 0.502 31 G HN 0.000 nan 8.290 nan 0.000 0.925