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_A DATA FIRST_RESID 1 DATA SEQUENCE RMKQIEDKLE EILSKLYHIE NELARGK 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 0.002 0.000 0.921 1 R CB 0.000 30.301 30.300 0.002 0.000 0.687 2 M N 1.670 121.272 119.600 0.003 0.000 2.175 2 M HA 0.079 4.559 4.480 0.000 0.000 0.264 2 M C 1.740 178.042 176.300 0.004 0.000 1.063 2 M CA 1.620 56.922 55.300 0.003 0.000 1.119 2 M CB 0.106 32.708 32.600 0.003 0.000 1.377 2 M HN 0.088 nan 8.290 nan 0.000 0.415 3 K N -0.235 120.167 120.400 0.004 0.000 2.211 3 K HA -0.142 4.178 4.320 0.000 0.000 0.203 3 K C 1.977 178.579 176.600 0.004 0.000 1.050 3 K CA 1.062 57.352 56.287 0.004 0.000 0.945 3 K CB -0.232 32.270 32.500 0.004 0.000 0.732 3 K HN 0.505 nan 8.250 nan 0.000 0.451 4 Q N 0.377 120.179 119.800 0.004 0.000 2.172 4 Q HA -0.041 4.299 4.340 0.000 0.000 0.200 4 Q C 2.064 178.067 176.000 0.004 0.000 0.964 4 Q CA 0.769 56.574 55.803 0.004 0.000 0.855 4 Q CB 0.125 28.865 28.738 0.003 0.000 0.918 4 Q HN 0.325 nan 8.270 nan 0.000 0.444 5 I N 0.454 121.027 120.570 0.004 0.000 2.286 5 I HA -0.214 3.956 4.170 0.000 0.000 0.245 5 I C 2.422 178.542 176.117 0.006 0.000 1.104 5 I CA 0.997 62.300 61.300 0.004 0.000 1.397 5 I CB -0.165 37.837 38.000 0.004 0.000 1.072 5 I HN 0.281 nan 8.210 nan 0.000 0.417 6 E N 1.063 121.267 120.200 0.007 0.000 2.110 6 E HA -0.270 4.080 4.350 0.000 0.000 0.193 6 E C 1.599 178.206 176.600 0.011 0.000 0.988 6 E CA 1.608 58.014 56.400 0.009 0.000 0.804 6 E CB 0.118 29.824 29.700 0.009 0.000 0.745 6 E HN 0.371 nan 8.360 nan 0.000 0.458 7 D N 0.492 120.898 120.400 0.009 0.000 2.104 7 D HA -0.164 4.476 4.640 0.000 0.000 0.194 7 D C 1.838 178.145 176.300 0.011 0.000 0.994 7 D CA 0.975 54.981 54.000 0.010 0.000 0.830 7 D CB -0.089 40.715 40.800 0.007 0.000 0.959 7 D HN 0.039 nan 8.370 nan 0.000 0.452 8 K N 0.416 120.822 120.400 0.009 0.000 2.097 8 K HA -0.028 4.292 4.320 0.000 0.000 0.206 8 K C 2.323 178.930 176.600 0.011 0.000 1.049 8 K CA 0.219 56.511 56.287 0.008 0.000 0.933 8 K CB -0.506 31.998 32.500 0.006 0.000 0.717 8 K HN 0.274 nan 8.250 nan 0.000 0.442 9 L N 0.442 121.672 121.223 0.012 0.000 2.079 9 L HA -0.221 4.119 4.340 0.000 0.000 0.210 9 L C 2.330 179.214 176.870 0.023 0.000 1.081 9 L CA 1.428 56.276 54.840 0.014 0.000 0.752 9 L CB -0.340 41.726 42.059 0.012 0.000 0.896 9 L HN 0.256 nan 8.230 nan 0.000 0.433 10 E N -0.184 120.033 120.200 0.027 0.000 2.072 10 E HA -0.231 4.119 4.350 0.000 0.000 0.190 10 E C 2.109 178.738 176.600 0.048 0.000 0.982 10 E CA 0.831 57.255 56.400 0.041 0.000 0.803 10 E CB 0.141 29.860 29.700 0.033 0.000 0.755 10 E HN 0.365 nan 8.360 nan 0.000 0.453 11 E N 0.500 120.720 120.200 0.033 0.000 2.058 11 E HA -0.222 4.128 4.350 0.000 0.000 0.194 11 E C 2.047 178.667 176.600 0.033 0.000 0.997 11 E CA 1.197 57.614 56.400 0.029 0.000 0.801 11 E CB -0.085 29.624 29.700 0.015 0.000 0.746 11 E HN 0.249 nan 8.360 nan 0.000 0.450 12 I N 0.695 121.280 120.570 0.025 0.000 2.151 12 I HA -0.301 3.869 4.170 0.000 0.000 0.243 12 I C 2.521 178.653 176.117 0.025 0.000 1.080 12 I CA 0.717 62.029 61.300 0.019 0.000 1.339 12 I CB -0.264 37.741 38.000 0.009 0.000 1.039 12 I HN 0.274 nan 8.210 nan 0.000 0.409 13 L N 0.048 121.292 121.223 0.035 0.000 2.083 13 L HA -0.200 4.140 4.340 0.000 0.000 0.209 13 L C 2.614 179.563 176.870 0.132 0.000 1.083 13 L CA 1.813 56.675 54.840 0.037 0.000 0.752 13 L CB -0.809 41.291 42.059 0.069 0.000 0.899 13 L HN 0.130 nan 8.230 nan 0.000 0.433 14 S N -1.104 114.698 115.700 0.170 0.000 2.382 14 S HA -0.217 4.254 4.470 0.000 0.000 0.228 14 S C 2.057 176.770 174.600 0.189 0.000 1.027 14 S CA 1.428 59.760 58.200 0.220 0.000 0.991 14 S CB -0.102 63.168 63.200 0.116 0.000 0.823 14 S HN 0.418 nan 8.310 nan 0.000 0.469 15 K N 0.901 121.367 120.400 0.111 0.000 2.057 15 K HA 0.077 4.397 4.320 0.000 0.000 0.207 15 K C 1.916 178.593 176.600 0.129 0.000 1.049 15 K CA 1.140 57.491 56.287 0.107 0.000 0.931 15 K CB -0.317 32.214 32.500 0.053 0.000 0.714 15 K HN 0.340 nan 8.250 nan 0.000 0.440 16 L N -0.814 120.441 121.223 0.054 0.000 2.046 16 L HA -0.204 4.136 4.340 0.000 0.000 0.208 16 L C 2.004 178.867 176.870 -0.013 0.000 1.077 16 L CA 1.302 56.125 54.840 -0.027 0.000 0.747 16 L CB -0.506 41.475 42.059 -0.131 0.000 0.896 16 L HN 0.194 nan 8.230 nan 0.000 0.432 17 Y N -0.936 119.395 120.300 0.050 0.000 2.224 17 Y HA -0.283 4.267 4.550 0.000 0.000 0.289 17 Y C 2.783 178.719 175.900 0.060 0.000 1.146 17 Y CA 1.827 59.953 58.100 0.044 0.000 1.182 17 Y CB -0.644 37.842 38.460 0.042 0.000 0.983 17 Y HN 0.256 nan 8.280 nan 0.000 0.524 18 H N -0.330 118.837 119.070 0.161 0.000 2.357 18 H HA -0.121 4.435 4.556 0.000 0.000 0.301 18 H C 2.043 177.405 175.328 0.056 0.000 1.082 18 H CA 2.007 58.108 56.048 0.088 0.000 1.342 18 H CB -0.402 29.398 29.762 0.063 0.000 1.389 18 H HN 0.261 nan 8.280 nan 0.000 0.511 19 I N 0.912 121.522 120.570 0.067 0.000 2.194 19 I HA -0.279 3.891 4.170 0.000 0.000 0.246 19 I C 2.211 178.292 176.117 -0.060 0.000 1.093 19 I CA 1.492 62.778 61.300 -0.022 0.000 1.355 19 I CB -0.257 37.761 38.000 0.031 0.000 1.046 19 I HN 0.429 nan 8.210 nan 0.000 0.413 20 E N 0.765 120.952 120.200 -0.020 0.000 2.118 20 E HA -0.230 4.120 4.350 0.000 0.000 0.195 20 E C 1.789 178.370 176.600 -0.031 0.000 0.992 20 E CA 1.560 57.953 56.400 -0.012 0.000 0.804 20 E CB -0.641 29.080 29.700 0.036 0.000 0.741 20 E HN 0.685 nan 8.360 nan 0.000 0.458 21 N N 0.833 119.499 118.700 -0.058 0.000 2.188 21 N HA -0.125 4.615 4.740 0.000 0.000 0.184 21 N C 1.785 177.219 175.510 -0.126 0.000 1.018 21 N CA 0.651 53.651 53.050 -0.083 0.000 0.858 21 N CB -0.056 38.376 38.487 -0.091 0.000 0.989 21 N HN 0.209 nan 8.380 nan 0.000 0.426 22 E N 0.656 120.728 120.200 -0.213 0.000 2.160 22 E HA -0.137 4.213 4.350 0.000 0.000 0.195 22 E C 1.754 178.304 176.600 -0.084 0.000 0.991 22 E CA 0.726 57.025 56.400 -0.169 0.000 0.810 22 E CB 0.043 29.631 29.700 -0.187 0.000 0.742 22 E HN 0.395 nan 8.360 nan 0.000 0.466 23 L N -0.133 121.050 121.223 -0.067 0.000 2.162 23 L HA -0.027 4.313 4.340 0.000 0.000 0.205 23 L C 2.528 179.380 176.870 -0.029 0.000 1.086 23 L CA 0.616 55.433 54.840 -0.038 0.000 0.778 23 L CB -0.318 41.724 42.059 -0.029 0.000 0.928 23 L HN 0.106 nan 8.230 nan 0.000 0.446 24 A N 0.231 123.033 122.820 -0.029 0.000 1.883 24 A HA -0.204 4.116 4.320 0.000 0.000 0.217 24 A C 2.338 179.910 177.584 -0.019 0.000 1.186 24 A CA 1.333 53.359 52.037 -0.019 0.000 0.624 24 A CB -0.369 18.623 19.000 -0.013 0.000 0.822 24 A HN 0.237 nan 8.150 nan 0.000 0.444 25 R N -0.536 119.948 120.500 -0.026 0.000 2.097 25 R HA -0.159 4.181 4.340 0.000 0.000 0.236 25 R C 2.365 178.655 176.300 -0.017 0.000 1.135 25 R CA 1.676 57.763 56.100 -0.021 0.000 0.934 25 R CB -1.865 28.419 30.300 -0.027 0.000 0.846 25 R HN 0.513 nan 8.270 nan 0.000 0.431 26 G N 0.333 109.122 108.800 -0.019 0.000 2.448 26 G HA2 -0.012 3.948 3.960 0.000 0.000 0.219 26 G HA3 -0.012 3.948 3.960 0.000 0.000 0.219 26 G C 0.664 175.557 174.900 -0.010 0.000 1.127 26 G CA 1.557 46.649 45.100 -0.014 0.000 0.766 26 G HN 0.710 nan 8.290 nan 0.000 0.552 27 K N 0.000 120.394 120.400 -0.010 0.000 2.780 27 K HA 0.000 4.320 4.320 0.000 0.000 0.191 27 K CA 0.000 nan 56.287 nan 0.000 0.838 27 K CB 0.000 nan 32.500 nan 0.000 1.064 27 K HN 0.000 nan 8.250 nan 0.000 0.543