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 1qbf_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 4.554 4.550 0.007 0.000 0.201 1 Y C 0.000 175.979 175.900 0.132 0.000 1.272 1 Y CA 0.000 58.131 58.100 0.051 0.000 1.940 1 Y CB 0.000 38.497 38.460 0.061 0.000 1.050 2 P HA 0.274 4.949 4.420 0.425 0.000 0.317 2 P C -1.817 175.582 177.300 0.166 0.000 1.307 2 P CA -1.010 62.219 63.100 0.214 0.000 0.749 2 P CB 1.992 33.686 31.700 -0.010 0.000 1.377 3 A N 0.184 122.693 122.820 -0.517 0.000 3.155 3 A HA -0.112 3.864 4.320 -0.573 0.000 0.170 3 A C -0.159 177.184 177.584 -0.401 0.000 2.084 3 A CA -0.098 51.280 52.037 -1.097 0.000 1.019 3 A CB 0.685 18.290 19.000 -2.325 0.000 1.912 3 A HN -0.295 7.537 8.150 -0.530 0.000 0.816 4 K N -4.818 115.380 120.400 -0.336 0.000 3.338 4 K HA -0.125 4.118 4.320 -0.129 0.000 0.292 4 K C -2.614 173.914 176.600 -0.121 0.000 1.268 4 K CA -0.140 56.044 56.287 -0.172 0.000 0.853 4 K CB -2.458 29.941 32.500 -0.169 0.000 1.342 4 K HN 0.100 8.102 8.250 -0.412 0.000 0.501 5 P HA 0.057 4.394 4.420 -0.140 0.000 0.275 5 P C -0.115 177.037 177.300 -0.246 0.000 1.276 5 P CA -0.462 62.515 63.100 -0.205 0.000 0.782 5 P CB -0.363 31.108 31.700 -0.380 0.000 0.851 6 E N 3.506 123.596 120.200 -0.183 0.000 2.273 6 E HA -0.479 3.849 4.350 -0.036 0.000 0.198 6 E C -0.433 175.906 176.600 -0.435 0.000 1.002 6 E CA 1.439 57.743 56.400 -0.160 0.000 0.828 6 E CB -0.282 29.351 29.700 -0.111 0.000 0.747 6 E HN 0.088 8.362 8.360 -0.143 0.000 0.491 7 A N 0.052 122.515 122.820 -0.594 0.000 2.439 7 A HA -0.195 3.740 4.320 -0.642 0.000 0.686 7 A C -2.228 175.004 177.584 -0.587 0.000 0.142 7 A CA 0.273 51.813 52.037 -0.827 0.000 0.040 7 A CB -1.201 16.726 19.000 -1.790 0.000 3.973 7 A HN -0.330 7.477 8.150 -0.487 0.051 0.548 8 P HA 0.041 4.363 4.420 -0.162 0.000 0.196 8 P C -0.531 176.676 177.300 -0.156 0.000 1.166 8 P CA -0.203 62.784 63.100 -0.188 0.000 0.854 8 P CB 1.049 32.695 31.700 -0.089 0.000 0.701 9 G N -1.961 106.800 108.800 -0.066 0.000 2.746 9 G HA2 -0.285 4.056 3.960 0.046 0.000 0.685 9 G HA3 -0.285 3.710 3.960 0.057 0.000 0.685 9 G C -0.893 174.020 174.900 0.022 0.000 1.350 9 G CA -0.297 44.815 45.100 0.019 0.000 0.837 9 G HN -0.271 7.989 8.290 -0.050 0.000 0.564 10 E N -4.353 115.873 120.200 0.043 0.000 1.143 10 E HA -0.148 4.321 4.350 0.033 -0.099 0.201 10 E C -0.518 176.103 176.600 0.035 0.000 0.851 10 E CA -0.307 56.112 56.400 0.032 0.000 0.858 10 E CB 0.493 30.203 29.700 0.016 0.000 4.764 10 E HN -0.408 8.149 8.360 0.061 -0.160 0.578 11 D N 2.497 122.922 120.400 0.041 0.000 2.133 11 D HA -0.182 4.476 4.640 0.030 0.000 0.195 11 D C 0.749 177.073 176.300 0.040 0.000 0.997 11 D CA 2.574 56.597 54.000 0.038 0.000 0.840 11 D CB 0.228 41.054 40.800 0.044 0.000 0.947 11 D HN -0.068 8.671 8.370 0.046 -0.342 0.452 12 A N -3.491 119.359 122.820 0.050 0.000 1.988 12 A HA 0.069 4.411 4.320 0.038 0.000 0.198 12 A C -0.824 176.788 177.584 0.046 0.000 1.507 12 A CA 1.161 53.226 52.037 0.047 0.000 0.901 12 A CB 1.559 20.592 19.000 0.055 0.000 1.007 12 A HN -0.365 7.811 8.150 0.060 0.010 0.502 13 S N -5.181 110.553 115.700 0.057 0.000 3.636 13 S HA 0.131 4.626 4.470 0.042 0.000 0.304 13 S C -2.422 172.220 174.600 0.070 0.000 1.165 13 S CA -0.777 57.456 58.200 0.055 0.000 1.244 13 S CB -0.591 62.642 63.200 0.054 0.000 1.621 13 S HN -0.758 7.680 8.310 0.070 -0.086 0.537 14 P HA 0.177 4.633 4.420 0.061 0.000 0.249 14 P C -1.024 176.405 177.300 0.214 0.000 1.241 14 P CA 1.103 64.263 63.100 0.101 0.000 0.781 14 P CB 0.212 31.964 31.700 0.086 0.000 1.088 15 E N -3.509 116.806 120.200 0.192 0.000 2.414 15 E HA -0.143 4.512 4.350 0.390 -0.070 0.208 15 E C 0.559 177.275 176.600 0.193 0.000 0.820 15 E CA 0.719 57.262 56.400 0.239 0.000 1.143 15 E CB 0.148 29.938 29.700 0.150 0.000 1.150 15 E HN 0.046 8.374 8.360 0.134 0.112 0.540 16 E N -1.270 119.009 120.200 0.133 0.000 4.538 16 E HA -0.333 4.164 4.350 0.083 -0.096 0.191 16 E C -0.624 176.046 176.600 0.117 0.000 1.340 16 E CA 2.313 58.777 56.400 0.106 0.000 2.244 16 E CB -1.617 28.140 29.700 0.096 0.000 1.902 16 E HN 0.174 8.673 8.360 0.115 -0.070 0.316 17 L N -5.658 115.661 121.223 0.160 0.000 2.960 17 L HA 0.465 4.896 4.340 0.151 0.000 0.274 17 L C -1.398 175.662 176.870 0.318 0.000 1.327 17 L CA -1.483 53.485 54.840 0.212 0.000 0.860 17 L CB -0.438 41.773 42.059 0.253 0.000 1.239 17 L HN -0.013 8.264 8.230 0.173 0.057 0.551 18 S N -0.017 115.800 115.700 0.195 0.000 3.817 18 S HA -0.216 4.289 4.470 0.059 0.000 0.752 18 S C -0.706 173.984 174.600 0.149 0.000 0.479 18 S CA 0.480 58.766 58.200 0.143 0.000 1.425 18 S CB -0.095 63.114 63.200 0.016 0.000 0.808 18 S HN 0.156 8.552 8.310 0.142 0.000 1.047 19 R N -0.246 120.274 120.500 0.034 0.000 3.358 19 R HA -0.448 3.902 4.340 0.017 0.000 0.248 19 R C -1.256 174.709 176.300 -0.558 0.000 0.981 19 R CA 1.172 57.182 56.100 -0.149 0.000 0.662 19 R CB -3.363 26.798 30.300 -0.232 0.000 1.037 19 R HN 0.572 8.875 8.270 0.054 0.000 0.460 20 Y N -9.834 110.548 120.300 0.137 0.000 3.769 20 Y HA -0.572 4.032 4.550 -0.004 -0.057 0.214 20 Y C -0.310 175.555 175.900 -0.058 0.000 1.142 20 Y CA -0.233 57.889 58.100 0.038 0.000 1.543 20 Y CB -3.592 34.903 38.460 0.058 0.000 1.467 20 Y HN -0.348 7.928 8.280 0.185 0.115 0.620 21 Y N -2.172 117.961 120.300 -0.278 0.000 2.173 21 Y HA -0.551 3.807 4.550 -0.319 0.000 0.282 21 Y C -0.045 175.845 175.900 -0.017 0.000 1.192 21 Y CA 2.496 60.476 58.100 -0.200 0.000 1.176 21 Y CB -1.400 36.980 38.460 -0.133 0.000 0.969 21 Y HN 0.566 8.706 8.280 0.091 0.194 0.519 22 A N -2.254 119.379 122.820 -1.978 0.000 1.883 22 A HA -0.358 3.217 4.320 -1.242 0.000 0.217 22 A C 2.284 179.582 177.584 -0.477 0.000 1.186 22 A CA 2.398 53.666 52.037 -1.282 0.000 0.624 22 A CB -1.027 17.430 19.000 -0.905 0.000 0.822 22 A HN 0.222 7.087 8.150 -2.108 0.021 0.444 23 S N -1.108 114.459 115.700 -0.221 0.000 2.442 23 S HA -0.246 4.054 4.470 -0.284 0.000 0.236 23 S C 1.650 175.770 174.600 -0.800 0.000 1.007 23 S CA 2.183 60.261 58.200 -0.202 0.000 0.965 23 S CB -0.355 62.986 63.200 0.234 0.000 0.773 23 S HN -0.343 7.793 8.310 -0.137 0.091 0.504 24 L N 0.060 121.227 121.223 -0.094 0.000 2.198 24 L HA -0.436 4.378 4.340 0.790 0.000 0.218 24 L C 2.079 178.839 176.870 -0.183 0.000 1.084 24 L CA 2.542 57.458 54.840 0.127 0.000 0.779 24 L CB -0.986 41.161 42.059 0.147 0.000 0.890 24 L HN -0.790 7.299 8.230 0.045 0.169 0.439 25 R N -2.433 117.849 120.500 -0.364 0.000 2.189 25 R HA -0.538 3.764 4.340 -0.062 0.000 0.252 25 R C 2.223 178.485 176.300 -0.063 0.000 1.134 25 R CA 2.561 58.547 56.100 -0.190 0.000 0.954 25 R CB -1.747 28.425 30.300 -0.213 0.000 0.890 25 R HN -0.635 7.362 8.270 -0.373 0.050 0.443 26 H N -2.775 116.369 119.070 0.124 0.000 2.294 26 H HA -0.468 4.151 4.556 0.105 0.000 0.282 26 H C 2.199 177.665 175.328 0.231 0.000 1.128 26 H CA 2.459 58.596 56.048 0.149 0.000 1.161 26 H CB -0.872 28.985 29.762 0.159 0.000 1.354 26 H HN -0.321 7.370 8.280 -0.983 -0.001 0.474 27 Y N 2.189 122.697 120.300 0.346 0.000 1.740 27 Y HA -0.414 4.274 4.550 0.231 0.000 0.194 27 Y C 1.151 177.144 175.900 0.155 0.000 1.024 27 Y CA 2.063 60.299 58.100 0.226 0.000 0.930 27 Y CB -0.443 38.132 38.460 0.190 0.000 0.802 27 Y HN -0.219 8.523 8.280 0.760 -0.006 0.571 28 L N -4.607 116.467 121.223 -0.249 0.000 2.715 28 L HA -0.016 4.105 4.340 -0.365 0.000 0.238 28 L C -0.666 176.141 176.870 -0.104 0.000 1.212 28 L CA 0.009 54.635 54.840 -0.357 0.000 1.017 28 L CB -2.712 39.051 42.059 -0.494 0.000 1.269 28 L HN 0.160 8.305 8.230 -0.141 0.000 0.452 29 N N -2.376 116.323 118.700 -0.001 0.000 2.116 29 N HA 0.106 4.836 4.740 -0.017 0.000 0.230 29 N C -0.459 175.077 175.510 0.043 0.000 1.326 29 N CA 0.500 53.554 53.050 0.007 0.000 0.867 29 N CB 2.288 40.772 38.487 -0.004 0.000 1.174 29 N HN -0.050 8.134 8.380 0.073 0.240 0.506 30 L N -4.829 116.451 121.223 0.096 0.000 2.966 30 L HA 0.467 4.836 4.340 0.048 0.000 0.262 30 L C -1.652 175.260 176.870 0.069 0.000 1.068 30 L CA 1.820 56.726 54.840 0.109 0.000 1.004 30 L CB 2.318 44.515 42.059 0.230 0.000 1.629 30 L HN -0.250 7.988 8.230 0.115 0.062 0.542 31 V N -5.655 114.348 119.914 0.147 0.000 3.431 31 V HA 0.157 4.241 4.120 -0.061 0.000 0.253 31 V C 0.828 176.978 176.094 0.094 0.000 1.184 31 V CA 0.410 62.814 62.300 0.173 0.000 1.104 31 V CB 1.230 33.376 31.823 0.538 0.000 0.799 31 V HN -0.155 8.152 8.190 0.194 0.000 0.462 32 T N 1.022 115.591 114.554 0.025 0.000 2.380 32 T HA -0.426 3.894 4.350 -0.050 0.000 0.239 32 T C 1.111 175.810 174.700 -0.002 0.000 1.367 32 T CA 3.865 65.950 62.100 -0.025 0.000 1.235 32 T CB -0.018 68.817 68.868 -0.054 0.000 0.864 32 T HN -0.620 7.636 8.240 0.026 0.000 0.396 33 R N -2.615 117.878 120.500 -0.013 0.000 2.350 33 R HA 0.150 4.492 4.340 0.003 0.000 0.199 33 R C 1.239 177.528 176.300 -0.018 0.000 0.876 33 R CA 0.794 56.889 56.100 -0.009 0.000 1.062 33 R CB -0.102 30.191 30.300 -0.011 0.000 1.263 33 R HN -0.003 8.255 8.270 -0.020 0.000 0.641 34 Q N 1.043 120.825 119.800 -0.029 0.000 2.439 34 Q HA -0.175 4.146 4.340 -0.032 0.000 0.211 34 Q C -0.555 175.409 176.000 -0.060 0.000 0.978 34 Q CA 0.980 56.758 55.803 -0.040 0.000 0.897 34 Q CB -1.109 27.603 28.738 -0.044 0.000 0.956 34 Q HN -0.117 8.137 8.270 -0.027 0.000 0.483 35 R N -3.619 116.835 120.500 -0.076 0.000 3.169 35 R HA -0.407 3.816 4.340 -0.195 0.000 0.589 35 R C -0.858 175.327 176.300 -0.191 0.000 0.903 35 R CA 0.644 56.662 56.100 -0.137 0.000 1.755 35 R CB -1.363 28.906 30.300 -0.051 0.000 1.999 35 R HN -0.210 7.950 8.270 -0.057 0.075 0.586 36 Y N 0.000 119.940 120.300 -0.600 0.000 2.660 36 Y HA 0.000 4.293 4.550 -0.429 0.000 0.201 36 Y CA 0.000 57.822 58.100 -0.464 0.000 1.940 36 Y CB 0.000 38.176 38.460 -0.474 0.000 1.050 36 Y HN 0.000 7.919 8.280 -0.601 0.000 0.758