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 1ru5_1_A DATA FIRST_RESID 1 DATA SEQUENCE YPAKPEAPGE DASPEELSRY YASLRHYLNL VTRQRY 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 Y HA 0.000 4.542 4.550 -0.013 0.000 0.201 1 Y C 0.000 175.887 175.900 -0.021 0.000 1.272 1 Y CA 0.000 58.092 58.100 -0.014 0.000 1.940 1 Y CB 0.000 38.455 38.460 -0.008 0.000 1.050 2 P HA 0.211 4.627 4.420 -0.007 0.000 0.276 2 P C -1.673 175.596 177.300 -0.052 0.000 1.252 2 P CA 0.026 63.105 63.100 -0.035 0.000 0.802 2 P CB 1.455 33.107 31.700 -0.080 0.000 1.035 3 A N -0.579 122.200 122.820 -0.068 0.000 3.241 3 A HA -0.022 4.252 4.320 -0.077 0.000 0.198 3 A C -0.639 176.855 177.584 -0.150 0.000 1.003 3 A CA 0.109 52.103 52.037 -0.071 0.000 1.134 3 A CB 0.416 19.417 19.000 0.001 0.000 1.289 3 A HN -0.173 7.932 8.150 -0.075 0.000 0.623 4 K N -0.241 119.979 120.400 -0.300 0.000 1.973 4 K HA -0.074 3.868 4.320 -0.631 0.000 0.210 4 K C -1.631 174.517 176.600 -0.754 0.000 1.045 4 K CA 1.029 56.911 56.287 -0.674 0.000 0.937 4 K CB -1.599 30.432 32.500 -0.780 0.000 0.721 4 K HN -0.044 8.044 8.250 -0.269 0.000 0.438 5 P HA -0.046 4.230 4.420 -0.241 0.000 0.274 5 P C -0.815 176.465 177.300 -0.033 0.000 1.291 5 P CA -0.283 62.646 63.100 -0.284 0.000 0.815 5 P CB -0.337 31.084 31.700 -0.463 0.000 0.897 6 E N 4.974 125.208 120.200 0.058 0.000 2.422 6 E HA -0.200 4.195 4.350 0.076 0.000 0.260 6 E C 0.082 176.763 176.600 0.134 0.000 1.108 6 E CA 0.033 56.494 56.400 0.101 0.000 0.943 6 E CB 0.982 30.753 29.700 0.119 0.000 0.961 6 E HN -0.062 8.354 8.360 0.093 0.000 0.443 7 A N 2.751 125.630 122.820 0.097 0.000 2.451 7 A HA 0.064 4.431 4.320 0.078 0.000 0.266 7 A C -1.638 175.982 177.584 0.060 0.000 1.119 7 A CA -1.523 50.555 52.037 0.068 0.000 0.786 7 A CB -0.400 18.618 19.000 0.031 0.000 1.061 7 A HN 0.158 8.354 8.150 0.077 0.000 0.503 8 P HA -0.044 4.411 4.420 0.059 0.000 0.271 8 P C -1.006 176.308 177.300 0.023 0.000 1.218 8 P CA -0.301 62.827 63.100 0.047 0.000 0.780 8 P CB 0.864 32.594 31.700 0.050 0.000 0.901 9 G N -0.346 108.468 108.800 0.024 0.000 2.537 9 G HA2 0.076 4.043 3.960 0.011 0.000 0.297 9 G HA3 0.076 4.046 3.960 0.018 0.000 0.297 9 G C -0.564 174.343 174.900 0.011 0.000 1.310 9 G CA -0.924 44.185 45.100 0.016 0.000 1.027 9 G HN -0.128 8.181 8.290 0.031 0.000 0.505 10 E N -2.395 117.809 120.200 0.008 0.000 2.513 10 E HA -0.359 3.994 4.350 0.005 0.000 0.257 10 E C -1.306 175.295 176.600 0.002 0.000 1.098 10 E CA 0.673 57.077 56.400 0.006 0.000 0.752 10 E CB -0.768 28.937 29.700 0.008 0.000 1.324 10 E HN 0.401 8.765 8.360 0.008 0.000 0.403 11 D N -4.267 116.132 120.400 -0.002 0.000 2.978 11 D HA -0.295 4.339 4.640 -0.010 0.000 0.205 11 D C -0.776 175.517 176.300 -0.011 0.000 1.093 11 D CA 0.913 54.909 54.000 -0.007 0.000 1.006 11 D CB -0.135 40.662 40.800 -0.006 0.000 1.116 11 D HN 0.054 8.423 8.370 -0.001 0.000 0.419 12 A N -3.536 119.280 122.820 -0.007 0.000 1.679 12 A HA -0.424 4.183 4.320 0.006 -0.283 0.221 12 A C -0.019 177.563 177.584 -0.003 0.000 1.286 12 A CA 0.798 52.832 52.037 -0.005 0.000 0.693 12 A CB -0.868 18.118 19.000 -0.023 0.000 1.179 12 A HN -0.313 7.626 8.150 -0.001 0.211 0.226 13 S N 4.319 120.023 115.700 0.006 0.000 2.580 13 S HA 0.006 4.477 4.470 0.001 0.000 0.261 13 S C 0.424 175.029 174.600 0.007 0.000 1.366 13 S CA -1.218 56.985 58.200 0.005 0.000 0.996 13 S CB 0.723 63.928 63.200 0.009 0.000 0.902 13 S HN -0.371 8.168 8.310 0.010 -0.223 0.566 14 P HA -0.079 4.343 4.420 0.004 0.000 0.223 14 P C 1.138 178.446 177.300 0.013 0.000 1.151 14 P CA 1.718 64.821 63.100 0.005 0.000 0.787 14 P CB 0.113 31.814 31.700 0.001 0.000 0.788 15 E N -0.872 119.337 120.200 0.016 0.000 2.112 15 E HA -0.219 4.142 4.350 0.019 0.000 0.190 15 E C 1.934 178.556 176.600 0.038 0.000 0.979 15 E CA 2.593 59.005 56.400 0.021 0.000 0.814 15 E CB -0.139 29.570 29.700 0.016 0.000 0.762 15 E HN -0.358 7.964 8.360 0.013 0.045 0.460 16 E N 0.741 120.965 120.200 0.040 0.000 2.204 16 E HA -0.338 4.053 4.350 0.068 0.000 0.195 16 E C 1.918 178.574 176.600 0.093 0.000 0.990 16 E CA 2.790 59.227 56.400 0.061 0.000 0.821 16 E CB -0.152 29.576 29.700 0.046 0.000 0.750 16 E HN -0.721 7.557 8.360 0.029 0.099 0.477 17 L N -1.614 119.654 121.223 0.075 0.000 2.042 17 L HA -0.261 4.157 4.340 0.131 0.000 0.210 17 L C 2.158 179.134 176.870 0.177 0.000 1.076 17 L CA 3.219 58.127 54.840 0.113 0.000 0.749 17 L CB -0.523 41.570 42.059 0.056 0.000 0.893 17 L HN -0.524 7.718 8.230 0.046 0.015 0.432 18 S N -1.452 114.314 115.700 0.110 0.000 2.419 18 S HA -0.288 4.240 4.470 0.097 0.000 0.233 18 S C 1.724 176.409 174.600 0.142 0.000 1.016 18 S CA 3.321 61.583 58.200 0.102 0.000 0.974 18 S CB -0.417 62.811 63.200 0.046 0.000 0.786 18 S HN -0.276 7.989 8.310 0.074 0.089 0.492 19 R N 1.607 122.193 120.500 0.143 0.000 2.115 19 R HA -0.205 4.197 4.340 0.104 0.000 0.226 19 R C 1.661 178.068 176.300 0.179 0.000 1.100 19 R CA 1.869 58.052 56.100 0.137 0.000 0.980 19 R CB -0.958 29.410 30.300 0.113 0.000 0.875 19 R HN -0.460 7.718 8.270 0.133 0.172 0.445 20 Y N -0.384 119.982 120.300 0.110 0.000 2.542 20 Y HA -0.168 4.396 4.550 0.023 0.000 0.326 20 Y C -1.023 174.912 175.900 0.058 0.000 1.218 20 Y CA 1.275 59.422 58.100 0.079 0.000 1.277 20 Y CB -0.512 38.000 38.460 0.087 0.000 1.064 20 Y HN -0.330 8.013 8.280 0.349 0.147 0.499 21 Y N -3.269 116.987 120.300 -0.072 0.000 3.042 21 Y HA -0.178 4.276 4.550 -0.161 0.000 0.230 21 Y C 0.208 176.086 175.900 -0.038 0.000 1.107 21 Y CA 1.249 59.301 58.100 -0.080 0.000 1.346 21 Y CB 1.433 39.887 38.460 -0.010 0.000 1.421 21 Y HN -0.454 7.772 8.280 0.160 0.150 0.438 22 A N -0.616 122.308 122.820 0.173 0.000 1.933 22 A HA -0.287 4.092 4.320 0.098 0.000 0.218 22 A C 1.846 179.479 177.584 0.081 0.000 1.175 22 A CA 3.068 55.162 52.037 0.096 0.000 0.628 22 A CB -0.558 18.476 19.000 0.057 0.000 0.814 22 A HN -0.128 8.141 8.150 0.199 0.000 0.444 23 S N -0.972 114.780 115.700 0.086 0.000 2.423 23 S HA -0.253 4.321 4.470 0.173 0.000 0.231 23 S C 1.876 176.566 174.600 0.149 0.000 1.014 23 S CA 3.172 61.453 58.200 0.136 0.000 0.965 23 S CB -0.489 62.795 63.200 0.140 0.000 0.785 23 S HN -0.540 7.821 8.310 0.085 0.000 0.495 24 L N 0.537 121.768 121.223 0.013 0.000 2.079 24 L HA -0.354 3.927 4.340 -0.099 0.000 0.210 24 L C 1.791 178.684 176.870 0.038 0.000 1.081 24 L CA 3.173 57.973 54.840 -0.067 0.000 0.752 24 L CB -0.256 41.653 42.059 -0.250 0.000 0.896 24 L HN 0.157 8.238 8.230 -0.035 0.128 0.433 25 R N -2.268 118.274 120.500 0.071 0.000 2.062 25 R HA -0.327 4.052 4.340 0.065 0.000 0.229 25 R C 2.088 178.480 176.300 0.154 0.000 1.128 25 R CA 2.568 58.726 56.100 0.096 0.000 0.960 25 R CB -0.413 29.942 30.300 0.090 0.000 0.855 25 R HN -0.791 7.504 8.270 0.066 0.015 0.432 26 H N 0.490 119.594 119.070 0.056 0.000 2.489 26 H HA -0.244 4.325 4.556 0.022 0.000 0.293 26 H C 2.408 177.759 175.328 0.039 0.000 1.066 26 H CA 3.217 59.288 56.048 0.039 0.000 1.305 26 H CB 0.074 29.854 29.762 0.030 0.000 1.386 26 H HN -0.653 7.779 8.280 0.254 0.000 0.551 27 Y N -0.806 119.503 120.300 0.014 0.000 2.200 27 Y HA -0.406 4.119 4.550 -0.041 0.000 0.290 27 Y C 1.372 177.238 175.900 -0.056 0.000 1.137 27 Y CA 3.711 61.790 58.100 -0.035 0.000 1.163 27 Y CB 0.015 38.454 38.460 -0.035 0.000 0.988 27 Y HN 0.511 8.851 8.280 0.303 0.122 0.518 28 L N -0.910 120.405 121.223 0.153 0.000 2.042 28 L HA -0.437 3.960 4.340 0.094 0.000 0.210 28 L C 1.507 178.369 176.870 -0.014 0.000 1.076 28 L CA 3.189 58.070 54.840 0.068 0.000 0.749 28 L CB -0.338 41.751 42.059 0.050 0.000 0.893 28 L HN -0.570 7.658 8.230 0.159 0.098 0.432 29 N N -3.544 115.115 118.700 -0.069 0.000 2.494 29 N HA -0.248 4.438 4.740 -0.089 0.000 0.182 29 N C 0.856 176.243 175.510 -0.204 0.000 1.076 29 N CA 2.353 55.319 53.050 -0.140 0.000 0.908 29 N CB -0.025 38.349 38.487 -0.190 0.000 0.967 29 N HN -0.668 7.610 8.380 -0.045 0.075 0.449 30 L N -2.616 118.464 121.223 -0.238 0.000 2.127 30 L HA -0.015 4.171 4.340 -0.257 0.000 0.203 30 L C 1.479 178.233 176.870 -0.193 0.000 1.080 30 L CA 2.241 56.916 54.840 -0.274 0.000 0.768 30 L CB 0.503 42.306 42.059 -0.426 0.000 0.924 30 L HN -0.878 7.036 8.230 -0.207 0.191 0.444 31 V N -2.567 117.264 119.914 -0.137 0.000 3.380 31 V HA -0.207 3.866 4.120 -0.078 0.000 0.268 31 V C 1.241 177.307 176.094 -0.047 0.000 1.168 31 V CA 2.599 64.859 62.300 -0.067 0.000 1.156 31 V CB -0.919 30.904 31.823 0.001 0.000 0.785 31 V HN -0.305 7.811 8.190 -0.124 0.000 0.487 32 T N -0.778 113.741 114.554 -0.057 0.000 3.176 32 T HA 0.117 4.451 4.350 -0.028 0.000 0.263 32 T C -0.377 174.293 174.700 -0.049 0.000 1.021 32 T CA 0.165 62.240 62.100 -0.042 0.000 0.905 32 T CB -0.445 68.403 68.868 -0.032 0.000 1.057 32 T HN -0.584 7.442 8.240 -0.080 0.167 0.558 33 R N 0.165 120.626 120.500 -0.064 0.000 2.481 33 R HA 0.332 4.645 4.340 -0.044 0.000 0.396 33 R C -1.587 174.674 176.300 -0.064 0.000 0.950 33 R CA -0.432 55.631 56.100 -0.062 0.000 1.095 33 R CB 0.515 30.768 30.300 -0.078 0.000 1.472 33 R HN -0.694 7.454 8.270 -0.075 0.077 0.628 34 Q N -0.315 119.453 119.800 -0.054 0.000 2.433 34 Q HA 0.241 4.546 4.340 -0.057 0.000 0.279 34 Q C -0.991 174.996 176.000 -0.021 0.000 1.105 34 Q CA -0.315 55.456 55.803 -0.052 0.000 0.815 34 Q CB 2.028 30.723 28.738 -0.072 0.000 1.403 34 Q HN -0.252 7.992 8.270 -0.045 0.000 0.435 35 R N 2.063 122.557 120.500 -0.010 0.000 2.585 35 R HA 0.127 4.497 4.340 0.050 0.000 0.288 35 R C -0.813 175.534 176.300 0.078 0.000 1.194 35 R CA -0.606 55.520 56.100 0.044 0.000 1.006 35 R CB 0.784 31.114 30.300 0.050 0.000 1.229 35 R HN 0.156 8.405 8.270 -0.035 0.000 0.412 36 Y N 0.000 120.290 120.300 -0.016 0.000 2.660 36 Y HA 0.000 4.543 4.550 -0.011 0.000 0.201 36 Y CA 0.000 58.092 58.100 -0.013 0.000 1.940 36 Y CB 0.000 38.454 38.460 -0.010 0.000 1.050 36 Y HN 0.000 8.363 8.280 0.139 0.000 0.758