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 1f4n_1_B DATA FIRST_RESID 5 DATA SEQUENCE EKTILNMARF IRSQALTILE KANELDADEI ADIAESIHDH ADEIYRSALA DATA SEQUENCE R 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.587 176.600 -0.022 0.000 1.382 5 E CA 0.000 nan 56.400 nan 0.000 0.976 5 E CB 0.000 nan 29.700 nan 0.000 0.812 6 K N 1.283 121.664 120.400 -0.031 0.000 2.270 6 K HA 0.520 4.840 4.320 0.000 0.000 0.276 6 K C 0.532 177.125 176.600 -0.012 0.000 1.023 6 K CA 0.197 56.469 56.287 -0.025 0.000 0.955 6 K CB 1.075 33.546 32.500 -0.048 0.000 0.975 6 K HN 0.758 nan 8.250 nan 0.000 0.471 7 T N -0.911 113.643 114.554 0.001 0.000 2.813 7 T HA 0.149 4.499 4.350 0.000 0.000 0.297 7 T C 1.542 176.251 174.700 0.014 0.000 1.036 7 T CA -0.543 61.560 62.100 0.005 0.000 1.044 7 T CB 0.468 69.341 68.868 0.008 0.000 0.993 7 T HN 0.469 nan 8.240 nan 0.000 0.535 8 I N 0.679 121.257 120.570 0.013 0.000 2.226 8 I HA -0.121 4.049 4.170 0.000 0.000 0.245 8 I C 2.363 178.507 176.117 0.045 0.000 1.100 8 I CA 1.050 62.363 61.300 0.023 0.000 1.374 8 I CB -0.439 37.569 38.000 0.013 0.000 1.057 8 I HN 0.561 nan 8.210 nan 0.000 0.413 9 L N 1.190 122.434 121.223 0.035 0.000 1.989 9 L HA -0.244 4.096 4.340 0.000 0.000 0.211 9 L C 2.137 179.076 176.870 0.114 0.000 1.071 9 L CA 2.002 56.877 54.840 0.057 0.000 0.749 9 L CB -1.007 41.056 42.059 0.007 0.000 0.890 9 L HN 0.228 nan 8.230 nan 0.000 0.431 10 N N -0.796 117.955 118.700 0.085 0.000 2.289 10 N HA -0.148 4.592 4.740 0.000 0.000 0.184 10 N C 1.776 177.360 175.510 0.123 0.000 1.016 10 N CA 1.641 54.753 53.050 0.103 0.000 0.872 10 N CB -0.194 38.333 38.487 0.067 0.000 0.973 10 N HN 0.486 nan 8.380 nan 0.000 0.433 11 M N -0.102 119.554 119.600 0.094 0.000 2.349 11 M HA 0.037 4.517 4.480 0.000 0.000 0.266 11 M C 2.111 178.513 176.300 0.170 0.000 1.076 11 M CA 0.676 56.041 55.300 0.108 0.000 1.126 11 M CB -0.062 32.564 32.600 0.045 0.000 1.392 11 M HN 0.066 nan 8.290 nan 0.000 0.440 12 A N 0.564 123.470 122.820 0.145 0.000 1.968 12 A HA -0.078 4.242 4.320 0.000 0.000 0.217 12 A C 2.165 179.823 177.584 0.123 0.000 1.169 12 A CA 1.095 53.214 52.037 0.138 0.000 0.638 12 A CB -0.434 18.663 19.000 0.161 0.000 0.812 12 A HN 0.389 nan 8.150 nan 0.000 0.446 13 R N -1.855 118.740 120.500 0.158 0.000 2.075 13 R HA -0.097 4.243 4.340 0.000 0.000 0.232 13 R C 1.971 178.330 176.300 0.099 0.000 1.126 13 R CA 1.538 57.698 56.100 0.100 0.000 0.963 13 R CB -0.485 29.898 30.300 0.139 0.000 0.858 13 R HN 0.596 nan 8.270 nan 0.000 0.435 14 F N 1.596 121.560 119.950 0.024 0.000 2.095 14 F HA -0.184 4.343 4.527 -0.000 0.000 0.298 14 F C 1.995 177.806 175.800 0.017 0.000 1.104 14 F CA 1.485 59.496 58.000 0.020 0.000 1.232 14 F CB -0.187 38.825 39.000 0.021 0.000 0.987 14 F HN -0.128 nan 8.300 nan 0.000 0.475 15 I N 0.300 120.950 120.570 0.133 0.000 2.226 15 I HA -0.306 3.864 4.170 0.000 0.000 0.245 15 I C 2.530 178.613 176.117 -0.057 0.000 1.100 15 I CA 1.240 62.551 61.300 0.019 0.000 1.374 15 I CB -0.553 37.505 38.000 0.097 0.000 1.057 15 I HN 0.100 nan 8.210 nan 0.000 0.413 16 R N 0.372 120.839 120.500 -0.056 0.000 2.112 16 R HA -0.174 4.166 4.340 0.000 0.000 0.242 16 R C 2.479 178.831 176.300 0.087 0.000 1.137 16 R CA 1.972 58.045 56.100 -0.045 0.000 0.944 16 R CB -0.804 29.416 30.300 -0.133 0.000 0.857 16 R HN 0.299 nan 8.270 nan 0.000 0.435 17 S N 0.664 116.334 115.700 -0.051 0.000 2.345 17 S HA -0.094 4.376 4.470 0.000 0.000 0.219 17 S C 1.955 176.461 174.600 -0.156 0.000 1.031 17 S CA 0.873 59.017 58.200 -0.094 0.000 0.984 17 S CB -0.062 63.063 63.200 -0.126 0.000 0.874 17 S HN 0.295 nan 8.310 nan 0.000 0.451 18 Q N 0.974 120.594 119.800 -0.299 0.000 2.135 18 Q HA -0.061 4.279 4.340 0.000 0.000 0.204 18 Q C 2.437 178.349 176.000 -0.146 0.000 0.981 18 Q CA 1.400 57.018 55.803 -0.308 0.000 0.856 18 Q CB -0.610 27.804 28.738 -0.539 0.000 0.902 18 Q HN 0.571 nan 8.270 nan 0.000 0.425 19 A N 1.016 123.788 122.820 -0.081 0.000 1.902 19 A HA -0.134 4.186 4.320 0.000 0.000 0.217 19 A C 2.196 179.762 177.584 -0.031 0.000 1.181 19 A CA 1.076 53.104 52.037 -0.015 0.000 0.623 19 A CB -0.666 18.371 19.000 0.060 0.000 0.818 19 A HN 0.314 nan 8.150 nan 0.000 0.443 20 L N -0.751 120.442 121.223 -0.050 0.000 2.201 20 L HA -0.113 4.227 4.340 0.000 0.000 0.212 20 L C 2.582 179.399 176.870 -0.089 0.000 1.105 20 L CA 1.521 56.295 54.840 -0.109 0.000 0.775 20 L CB -0.887 41.069 42.059 -0.173 0.000 0.913 20 L HN 0.343 nan 8.230 nan 0.000 0.440 21 T N 0.186 114.689 114.554 -0.085 0.000 2.821 21 T HA -0.073 4.277 4.350 0.000 0.000 0.267 21 T C 1.958 176.623 174.700 -0.057 0.000 1.046 21 T CA 1.055 63.111 62.100 -0.074 0.000 1.139 21 T CB -0.042 68.775 68.868 -0.084 0.000 0.871 21 T HN 0.199 nan 8.240 nan 0.000 0.454 22 I N 0.737 121.275 120.570 -0.053 0.000 2.315 22 I HA -0.090 4.080 4.170 0.000 0.000 0.248 22 I C 2.364 178.460 176.117 -0.035 0.000 1.117 22 I CA 0.833 62.111 61.300 -0.036 0.000 1.404 22 I CB -0.318 37.667 38.000 -0.026 0.000 1.071 22 I HN 0.216 nan 8.210 nan 0.000 0.419 23 L N 0.865 122.061 121.223 -0.045 0.000 1.989 23 L HA -0.294 4.046 4.340 0.000 0.000 0.211 23 L C 2.578 179.421 176.870 -0.045 0.000 1.071 23 L CA 1.980 56.792 54.840 -0.048 0.000 0.749 23 L CB -0.318 41.700 42.059 -0.069 0.000 0.890 23 L HN 0.325 nan 8.230 nan 0.000 0.431 24 E N -0.138 120.032 120.200 -0.051 0.000 2.077 24 E HA -0.266 4.084 4.350 0.000 0.000 0.193 24 E C 2.140 178.720 176.600 -0.033 0.000 0.989 24 E CA 1.404 57.778 56.400 -0.044 0.000 0.800 24 E CB 0.088 29.760 29.700 -0.047 0.000 0.746 24 E HN 0.441 nan 8.360 nan 0.000 0.452 25 K N -0.178 120.203 120.400 -0.031 0.000 2.155 25 K HA -0.032 4.288 4.320 0.000 0.000 0.203 25 K C 2.072 178.661 176.600 -0.019 0.000 1.052 25 K CA 0.784 57.057 56.287 -0.023 0.000 0.948 25 K CB 0.021 32.508 32.500 -0.021 0.000 0.728 25 K HN 0.110 nan 8.250 nan 0.000 0.448 26 A N 1.973 124.781 122.820 -0.020 0.000 1.898 26 A HA -0.158 4.162 4.320 0.000 0.000 0.216 26 A C 1.801 179.374 177.584 -0.017 0.000 1.181 26 A CA 1.342 53.369 52.037 -0.017 0.000 0.620 26 A CB -0.385 18.605 19.000 -0.017 0.000 0.819 26 A HN 0.200 nan 8.150 nan 0.000 0.442 27 N N 0.304 118.991 118.700 -0.022 0.000 2.104 27 N HA -0.164 4.576 4.740 0.000 0.000 0.190 27 N C 1.564 177.063 175.510 -0.018 0.000 1.024 27 N CA 1.658 54.695 53.050 -0.021 0.000 0.853 27 N CB -0.475 37.996 38.487 -0.026 0.000 1.008 27 N HN 0.666 nan 8.380 nan 0.000 0.424 28 E N 0.321 120.511 120.200 -0.018 0.000 2.209 28 E HA -0.101 4.249 4.350 0.000 0.000 0.196 28 E C 1.206 177.799 176.600 -0.012 0.000 0.993 28 E CA 0.619 57.010 56.400 -0.015 0.000 0.819 28 E CB -0.043 29.648 29.700 -0.015 0.000 0.745 28 E HN 0.348 nan 8.360 nan 0.000 0.477 29 L N 0.592 121.809 121.223 -0.011 0.000 2.667 29 L HA 0.060 4.400 4.340 0.000 0.000 0.232 29 L C -0.183 176.682 176.870 -0.008 0.000 1.138 29 L CA -0.163 54.672 54.840 -0.009 0.000 0.921 29 L CB 0.269 42.324 42.059 -0.007 0.000 1.180 29 L HN -0.022 nan 8.230 nan 0.000 0.487 30 D N 0.377 120.771 120.400 -0.010 0.000 2.911 30 D HA -0.203 4.437 4.640 0.000 0.000 0.227 30 D C 0.635 176.930 176.300 -0.008 0.000 1.164 30 D CA 1.018 55.013 54.000 -0.009 0.000 0.782 30 D CB -0.590 40.206 40.800 -0.008 0.000 1.094 30 D HN 0.382 nan 8.370 nan 0.000 0.425 31 A N 1.426 124.241 122.820 -0.008 0.000 3.004 31 A HA 0.172 4.492 4.320 0.000 0.000 0.286 31 A C 1.552 179.132 177.584 -0.008 0.000 1.632 31 A CA 0.033 52.066 52.037 -0.007 0.000 1.339 31 A CB 0.110 19.107 19.000 -0.006 0.000 1.136 31 A HN 0.268 nan 8.150 nan 0.000 0.577 32 D N 1.211 121.606 120.400 -0.008 0.000 2.178 32 D HA -0.233 4.407 4.640 0.000 0.000 0.202 32 D C 1.002 177.297 176.300 -0.007 0.000 0.974 32 D CA 1.486 55.481 54.000 -0.009 0.000 0.841 32 D CB -0.028 40.767 40.800 -0.008 0.000 0.953 32 D HN 0.732 nan 8.370 nan 0.000 0.478 33 E N 0.672 120.870 120.200 -0.004 0.000 2.072 33 E HA -0.071 4.279 4.350 0.000 0.000 0.191 33 E C 2.564 179.164 176.600 -0.001 0.000 0.985 33 E CA 0.563 56.962 56.400 -0.001 0.000 0.801 33 E CB -0.033 29.668 29.700 0.001 0.000 0.750 33 E HN 0.366 nan 8.360 nan 0.000 0.452 34 I N 1.405 121.974 120.570 -0.002 0.000 2.226 34 I HA -0.281 3.889 4.170 0.000 0.000 0.245 34 I C 2.594 178.707 176.117 -0.006 0.000 1.100 34 I CA 0.946 62.245 61.300 -0.001 0.000 1.374 34 I CB -0.339 37.660 38.000 -0.002 0.000 1.057 34 I HN 0.090 nan 8.210 nan 0.000 0.413 35 A N 0.568 123.381 122.820 -0.011 0.000 1.902 35 A HA -0.249 4.071 4.320 0.000 0.000 0.217 35 A C 1.945 179.518 177.584 -0.019 0.000 1.181 35 A CA 2.135 54.161 52.037 -0.018 0.000 0.623 35 A CB -0.600 18.387 19.000 -0.021 0.000 0.818 35 A HN 0.342 nan 8.150 nan 0.000 0.443 36 D N -0.017 120.374 120.400 -0.015 0.000 2.117 36 D HA -0.109 4.531 4.640 0.000 0.000 0.197 36 D C 1.830 178.122 176.300 -0.013 0.000 0.987 36 D CA 1.171 55.162 54.000 -0.015 0.000 0.829 36 D CB -0.340 40.454 40.800 -0.010 0.000 0.961 36 D HN 0.546 nan 8.370 nan 0.000 0.460 37 I N 1.038 121.606 120.570 -0.003 0.000 2.252 37 I HA -0.218 3.952 4.170 0.000 0.000 0.245 37 I C 2.470 178.589 176.117 0.003 0.000 1.102 37 I CA 0.917 62.220 61.300 0.006 0.000 1.385 37 I CB -0.217 37.792 38.000 0.016 0.000 1.064 37 I HN -0.085 nan 8.210 nan 0.000 0.414 38 A N 0.338 123.157 122.820 -0.001 0.000 1.940 38 A HA -0.282 4.038 4.320 0.000 0.000 0.219 38 A C 2.304 179.890 177.584 0.004 0.000 1.176 38 A CA 2.107 54.145 52.037 0.001 0.000 0.631 38 A CB -0.633 18.361 19.000 -0.011 0.000 0.814 38 A HN 0.505 nan 8.150 nan 0.000 0.446 39 E N -0.600 119.591 120.200 -0.015 0.000 2.107 39 E HA -0.132 4.218 4.350 0.000 0.000 0.191 39 E C 2.166 178.751 176.600 -0.025 0.000 0.982 39 E CA 1.081 57.472 56.400 -0.016 0.000 0.809 39 E CB -0.140 29.535 29.700 -0.042 0.000 0.756 39 E HN 0.572 nan 8.360 nan 0.000 0.459 40 S N -0.026 115.630 115.700 -0.073 0.000 2.383 40 S HA -0.115 4.355 4.470 0.000 0.000 0.227 40 S C 1.960 176.394 174.600 -0.277 0.000 1.026 40 S CA 0.936 59.011 58.200 -0.208 0.000 0.981 40 S CB -0.269 62.846 63.200 -0.142 0.000 0.818 40 S HN 0.339 nan 8.310 nan 0.000 0.472 41 I N 0.785 121.317 120.570 -0.063 0.000 2.163 41 I HA -0.209 3.961 4.170 0.000 0.000 0.243 41 I C 2.471 178.583 176.117 -0.010 0.000 1.085 41 I CA 1.951 63.264 61.300 0.022 0.000 1.347 41 I CB -0.526 37.505 38.000 0.050 0.000 1.044 41 I HN 0.497 nan 8.210 nan 0.000 0.408 42 H N 1.207 120.232 119.070 -0.075 0.000 2.319 42 H HA -0.220 4.336 4.556 0.000 0.000 0.299 42 H C 1.809 177.088 175.328 -0.080 0.000 1.092 42 H CA 2.214 58.219 56.048 -0.073 0.000 1.302 42 H CB -0.066 29.646 29.762 -0.084 0.000 1.373 42 H HN 0.254 nan 8.280 nan 0.000 0.497 43 D N -0.616 119.716 120.400 -0.113 0.000 2.144 43 D HA -0.144 4.496 4.640 0.000 0.000 0.199 43 D C 1.971 178.199 176.300 -0.119 0.000 0.984 43 D CA 1.541 55.455 54.000 -0.143 0.000 0.834 43 D CB -0.434 40.273 40.800 -0.154 0.000 0.955 43 D HN 0.685 nan 8.370 nan 0.000 0.465 44 H N 0.204 119.246 119.070 -0.046 0.000 2.395 44 H HA 0.109 4.665 4.556 0.000 0.000 0.299 44 H C 2.118 177.417 175.328 -0.048 0.000 1.070 44 H CA 0.817 56.847 56.048 -0.030 0.000 1.356 44 H CB 0.235 29.991 29.762 -0.010 0.000 1.401 44 H HN 0.091 nan 8.280 nan 0.000 0.524 45 A N 1.034 123.863 122.820 0.014 0.000 1.933 45 A HA -0.199 4.121 4.320 0.000 0.000 0.218 45 A C 1.774 179.323 177.584 -0.058 0.000 1.175 45 A CA 1.816 53.833 52.037 -0.034 0.000 0.628 45 A CB -0.252 18.684 19.000 -0.107 0.000 0.814 45 A HN 0.318 nan 8.150 nan 0.000 0.444 46 D N -0.156 120.137 120.400 -0.177 0.000 2.149 46 D HA -0.140 4.500 4.640 0.000 0.000 0.198 46 D C 1.847 178.193 176.300 0.078 0.000 0.990 46 D CA 1.280 55.214 54.000 -0.110 0.000 0.839 46 D CB -0.181 40.532 40.800 -0.143 0.000 0.948 46 D HN 0.388 nan 8.370 nan 0.000 0.460 47 E N 0.329 120.569 120.200 0.067 0.000 2.106 47 E HA -0.061 4.289 4.350 0.000 0.000 0.192 47 E C 2.480 179.130 176.600 0.084 0.000 0.984 47 E CA 0.165 56.615 56.400 0.084 0.000 0.806 47 E CB -0.173 29.576 29.700 0.082 0.000 0.750 47 E HN 0.420 nan 8.360 nan 0.000 0.458 48 I N 0.200 120.821 120.570 0.086 0.000 2.202 48 I HA -0.294 3.876 4.170 0.000 0.000 0.242 48 I C 2.476 178.654 176.117 0.103 0.000 1.091 48 I CA 1.147 62.492 61.300 0.075 0.000 1.368 48 I CB -0.388 37.654 38.000 0.070 0.000 1.058 48 I HN 0.084 nan 8.210 nan 0.000 0.410 49 Y N 2.077 122.372 120.300 -0.009 0.000 2.128 49 Y HA -0.286 4.264 4.550 0.000 0.000 0.284 49 Y C 2.707 178.606 175.900 -0.003 0.000 1.154 49 Y CA 1.656 59.752 58.100 -0.006 0.000 1.149 49 Y CB -0.241 38.209 38.460 -0.018 0.000 0.976 49 Y HN -0.039 nan 8.280 nan 0.000 0.505 50 R N -0.417 120.151 120.500 0.114 0.000 2.075 50 R HA -0.119 4.221 4.340 0.000 0.000 0.232 50 R C 2.474 178.736 176.300 -0.064 0.000 1.126 50 R CA 1.526 57.619 56.100 -0.012 0.000 0.963 50 R CB -0.411 29.943 30.300 0.090 0.000 0.858 50 R HN 0.271 nan 8.270 nan 0.000 0.435 51 S N 0.719 116.407 115.700 -0.020 0.000 2.368 51 S HA -0.084 4.386 4.470 0.000 0.000 0.224 51 S C 2.066 176.636 174.600 -0.051 0.000 1.029 51 S CA 1.127 59.311 58.200 -0.026 0.000 0.988 51 S CB -0.091 63.107 63.200 -0.003 0.000 0.838 51 S HN 0.460 nan 8.310 nan 0.000 0.462 52 A N 0.994 123.777 122.820 -0.062 0.000 1.972 52 A HA 0.003 4.323 4.320 0.000 0.000 0.219 52 A C 2.051 179.563 177.584 -0.121 0.000 1.169 52 A CA 1.021 53.015 52.037 -0.072 0.000 0.635 52 A CB -0.533 18.436 19.000 -0.052 0.000 0.810 52 A HN 0.382 nan 8.150 nan 0.000 0.446 53 L N -0.589 120.510 121.223 -0.208 0.000 2.056 53 L HA 0.000 4.340 4.340 0.000 0.000 0.207 53 L C 2.727 179.517 176.870 -0.133 0.000 1.078 53 L CA 1.893 56.590 54.840 -0.237 0.000 0.749 53 L CB -0.612 41.210 42.059 -0.395 0.000 0.901 53 L HN 0.348 nan 8.230 nan 0.000 0.433 54 A N -1.008 121.750 122.820 -0.102 0.000 2.119 54 A HA 0.418 4.738 4.320 0.000 0.000 0.216 54 A C 1.276 178.832 177.584 -0.047 0.000 1.152 54 A CA 1.303 53.303 52.037 -0.062 0.000 0.708 54 A CB -0.394 18.579 19.000 -0.045 0.000 0.805 54 A HN 0.405 nan 8.150 nan 0.000 0.460 55 R N 0.000 120.470 120.500 -0.050 0.000 2.786 55 R HA 0.000 4.340 4.340 0.000 0.000 0.208 55 R CA 0.000 56.078 56.100 -0.036 0.000 0.921 55 R CB 0.000 nan 30.300 nan 0.000 0.687 55 R HN 0.000 nan 8.270 nan 0.000 0.535