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 1unv_1_A DATA FIRST_RESID 8 DATA SEQUENCE KTEEILSKLY HIENELARIK KLLGE 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.604 176.600 0.007 0.000 0.988 8 K CA 0.000 56.289 56.287 0.004 0.000 0.838 8 K CB 0.000 32.502 32.500 0.004 0.000 1.064 9 T N 0.761 115.320 114.554 0.008 0.000 2.624 9 T HA -0.208 4.138 4.350 -0.007 0.000 0.266 9 T C 1.268 175.979 174.700 0.019 0.000 1.050 9 T CA 2.323 64.429 62.100 0.010 0.000 1.163 9 T CB -0.443 68.430 68.868 0.008 0.000 0.861 9 T HN 0.525 nan 8.240 nan 0.000 0.443 10 E N 0.532 120.747 120.200 0.025 0.000 2.085 10 E HA -0.155 4.191 4.350 -0.007 0.000 0.194 10 E C 2.193 178.820 176.600 0.045 0.000 0.994 10 E CA 1.180 57.603 56.400 0.039 0.000 0.801 10 E CB -0.375 29.346 29.700 0.035 0.000 0.743 10 E HN 0.679 nan 8.360 nan 0.000 0.453 11 E N 0.720 120.938 120.200 0.029 0.000 2.015 11 E HA -0.151 4.195 4.350 -0.007 0.000 0.191 11 E C 2.339 178.954 176.600 0.025 0.000 0.991 11 E CA 0.820 57.235 56.400 0.025 0.000 0.802 11 E CB -0.133 29.574 29.700 0.011 0.000 0.759 11 E HN 0.136 nan 8.360 nan 0.000 0.447 12 I N 0.796 121.374 120.570 0.014 0.000 2.103 12 I HA -0.348 3.818 4.170 -0.007 0.000 0.241 12 I C 2.585 178.705 176.117 0.004 0.000 1.036 12 I CA 0.990 62.293 61.300 0.005 0.000 1.300 12 I CB -0.453 37.545 38.000 -0.003 0.000 1.010 12 I HN 0.272 nan 8.210 nan 0.000 0.406 13 L N 0.335 121.565 121.223 0.011 0.000 2.042 13 L HA -0.249 4.087 4.340 -0.007 0.000 0.210 13 L C 2.733 179.649 176.870 0.077 0.000 1.076 13 L CA 2.062 56.901 54.840 -0.001 0.000 0.749 13 L CB -0.796 41.286 42.059 0.038 0.000 0.893 13 L HN 0.226 nan 8.230 nan 0.000 0.432 14 S N -1.141 114.651 115.700 0.153 0.000 2.356 14 S HA -0.181 4.285 4.470 -0.007 0.000 0.223 14 S C 2.030 176.738 174.600 0.180 0.000 1.032 14 S CA 1.091 59.428 58.200 0.227 0.000 1.005 14 S CB -0.160 63.114 63.200 0.124 0.000 0.867 14 S HN 0.373 nan 8.310 nan 0.000 0.449 15 K N 1.467 121.917 120.400 0.083 0.000 2.127 15 K HA -0.082 4.234 4.320 -0.007 0.000 0.208 15 K C 2.015 178.671 176.600 0.092 0.000 1.047 15 K CA 1.130 57.459 56.287 0.070 0.000 0.927 15 K CB -1.043 31.470 32.500 0.020 0.000 0.716 15 K HN 0.455 nan 8.250 nan 0.000 0.450 16 L N -0.723 120.509 121.223 0.015 0.000 2.072 16 L HA -0.130 4.206 4.340 -0.007 0.000 0.205 16 L C 2.365 179.191 176.870 -0.075 0.000 1.079 16 L CA 0.931 55.734 54.840 -0.063 0.000 0.752 16 L CB -0.586 41.370 42.059 -0.172 0.000 0.906 16 L HN 0.013 nan 8.230 nan 0.000 0.436 17 Y N -0.580 119.750 120.300 0.050 0.000 2.151 17 Y HA -0.325 4.220 4.550 -0.009 0.000 0.284 17 Y C 2.883 178.819 175.900 0.060 0.000 1.166 17 Y CA 1.712 59.840 58.100 0.047 0.000 1.163 17 Y CB -0.865 37.622 38.460 0.045 0.000 0.974 17 Y HN 0.267 nan 8.280 nan 0.000 0.511 18 H N 0.072 119.243 119.070 0.167 0.000 2.389 18 H HA -0.118 4.440 4.556 0.002 0.000 0.299 18 H C 2.178 177.541 175.328 0.057 0.000 1.081 18 H CA 1.695 57.799 56.048 0.094 0.000 1.345 18 H CB -0.233 29.569 29.762 0.066 0.000 1.393 18 H HN 0.345 nan 8.280 nan 0.000 0.520 19 I N 1.096 121.764 120.570 0.163 0.000 2.118 19 I HA -0.292 3.874 4.170 -0.007 0.000 0.241 19 I C 2.494 178.608 176.117 -0.004 0.000 1.070 19 I CA 1.712 63.047 61.300 0.057 0.000 1.327 19 I CB -0.326 37.716 38.000 0.070 0.000 1.034 19 I HN 0.304 nan 8.210 nan 0.000 0.405 20 E N 0.553 120.761 120.200 0.014 0.000 2.204 20 E HA -0.188 4.158 4.350 -0.007 0.000 0.195 20 E C 1.809 178.410 176.600 0.001 0.000 0.990 20 E CA 0.841 57.249 56.400 0.013 0.000 0.821 20 E CB -0.082 29.642 29.700 0.039 0.000 0.750 20 E HN 0.502 nan 8.360 nan 0.000 0.477 21 N N 0.814 119.500 118.700 -0.023 0.000 2.216 21 N HA -0.114 4.622 4.740 -0.007 0.000 0.183 21 N C 1.483 176.925 175.510 -0.113 0.000 1.017 21 N CA 0.799 53.806 53.050 -0.071 0.000 0.861 21 N CB -0.049 38.379 38.487 -0.099 0.000 0.986 21 N HN 0.283 nan 8.380 nan 0.000 0.428 22 E N 0.975 121.071 120.200 -0.172 0.000 2.031 22 E HA -0.067 4.279 4.350 -0.007 0.000 0.193 22 E C 2.090 178.653 176.600 -0.061 0.000 0.994 22 E CA 0.608 56.926 56.400 -0.137 0.000 0.800 22 E CB -0.146 29.479 29.700 -0.124 0.000 0.752 22 E HN 0.219 nan 8.360 nan 0.000 0.447 23 L N 0.745 121.943 121.223 -0.042 0.000 2.042 23 L HA -0.251 4.085 4.340 -0.007 0.000 0.210 23 L C 2.584 179.442 176.870 -0.019 0.000 1.076 23 L CA 1.077 55.903 54.840 -0.023 0.000 0.749 23 L CB -0.501 41.550 42.059 -0.014 0.000 0.893 23 L HN 0.170 nan 8.230 nan 0.000 0.432 24 A N 0.245 123.054 122.820 -0.019 0.000 1.859 24 A HA -0.259 4.057 4.320 -0.007 0.000 0.217 24 A C 2.337 179.911 177.584 -0.016 0.000 1.198 24 A CA 1.907 53.936 52.037 -0.013 0.000 0.629 24 A CB -0.613 18.381 19.000 -0.009 0.000 0.830 24 A HN 0.357 nan 8.150 nan 0.000 0.446 25 R N -0.519 119.966 120.500 -0.024 0.000 2.103 25 R HA -0.173 4.163 4.340 -0.007 0.000 0.242 25 R C 2.073 178.363 176.300 -0.016 0.000 1.142 25 R CA 1.756 57.843 56.100 -0.022 0.000 0.960 25 R CB -0.791 29.492 30.300 -0.028 0.000 0.858 25 R HN 0.629 nan 8.270 nan 0.000 0.439 26 I N 1.317 121.877 120.570 -0.017 0.000 2.163 26 I HA -0.302 3.864 4.170 -0.007 0.000 0.243 26 I C 2.202 178.314 176.117 -0.008 0.000 1.085 26 I CA 1.632 62.925 61.300 -0.012 0.000 1.347 26 I CB -0.276 37.718 38.000 -0.011 0.000 1.044 26 I HN 0.175 nan 8.210 nan 0.000 0.408 27 K N 0.642 121.037 120.400 -0.008 0.000 2.155 27 K HA -0.176 4.140 4.320 -0.007 0.000 0.203 27 K C 2.116 178.713 176.600 -0.005 0.000 1.052 27 K CA 0.970 57.253 56.287 -0.006 0.000 0.948 27 K CB -0.166 32.332 32.500 -0.005 0.000 0.728 27 K HN 0.209 nan 8.250 nan 0.000 0.448 28 K N 1.064 121.461 120.400 -0.006 0.000 2.009 28 K HA -0.158 4.158 4.320 -0.007 0.000 0.210 28 K C 1.867 178.464 176.600 -0.005 0.000 1.049 28 K CA 1.157 57.441 56.287 -0.005 0.000 0.929 28 K CB -0.028 32.468 32.500 -0.006 0.000 0.714 28 K HN -0.069 nan 8.250 nan 0.000 0.440 29 L N 1.142 122.362 121.223 -0.005 0.000 2.189 29 L HA -0.093 4.243 4.340 -0.007 0.000 0.214 29 L C 1.273 178.141 176.870 -0.003 0.000 1.097 29 L CA 1.369 56.207 54.840 -0.004 0.000 0.764 29 L CB -0.795 41.262 42.059 -0.005 0.000 0.900 29 L HN 0.199 nan 8.230 nan 0.000 0.436 30 L N -2.101 119.120 121.223 -0.003 0.000 2.569 30 L HA 0.337 4.673 4.340 -0.007 0.000 0.247 30 L C 1.673 178.542 176.870 -0.002 0.000 1.135 30 L CA -0.036 54.803 54.840 -0.003 0.000 0.812 30 L CB 0.178 42.235 42.059 -0.003 0.000 1.431 30 L HN 0.028 nan 8.230 nan 0.000 0.499 31 G N -0.636 108.163 108.800 -0.002 0.000 2.740 31 G HA2 0.039 3.995 3.960 -0.007 0.000 0.208 31 G HA3 0.039 3.995 3.960 -0.007 0.000 0.208 31 G C 0.247 175.146 174.900 -0.002 0.000 1.148 31 G CA 0.506 45.605 45.100 -0.002 0.000 0.795 31 G HN 0.671 nan 8.290 nan 0.000 0.526 32 E N 0.000 120.199 120.200 -0.002 0.000 0.000 32 E HA 0.000 4.346 4.350 -0.007 0.000 0.000 32 E CA 0.000 56.399 56.400 -0.002 0.000 0.000 32 E CB 0.000 29.699 29.700 -0.001 0.000 0.000 32 E HN 0.000 nan 8.360 nan 0.000 0.000