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 2qp0_1_U DATA FIRST_RESID 3 DATA SEQUENCE IKVRENEPFD VALRRFKRSC EKAGVLAEVR RREFYEKPTT ERKRAKASAV DATA SEQUENCE K 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.187 176.117 0.116 0.000 1.063 3 I CA 0.000 61.305 61.300 0.008 0.000 1.566 3 I CB 0.000 37.879 38.000 -0.202 0.000 1.214 4 K N 1.519 122.025 120.400 0.177 0.000 2.098 4 K HA 0.934 5.254 4.320 -0.000 0.000 0.258 4 K C -0.499 176.179 176.600 0.131 0.000 0.973 4 K CA -1.056 55.303 56.287 0.120 0.000 0.898 4 K CB 2.580 35.134 32.500 0.090 0.000 1.057 4 K HN 0.174 nan 8.250 nan 0.000 0.447 5 V N 2.505 122.477 119.914 0.097 0.000 2.509 5 V HA 0.366 4.486 4.120 -0.000 0.000 0.289 5 V C 0.242 176.384 176.094 0.080 0.000 1.026 5 V CA -0.574 61.784 62.300 0.096 0.000 0.872 5 V CB 1.216 33.101 31.823 0.103 0.000 1.017 5 V HN 0.861 nan 8.190 nan 0.000 0.436 6 R N 2.538 123.085 120.500 0.078 0.000 2.342 6 R HA 0.311 4.651 4.340 -0.000 0.000 0.179 6 R C -0.083 176.263 176.300 0.077 0.000 0.989 6 R CA 0.122 56.257 56.100 0.058 0.000 1.125 6 R CB 0.369 30.692 30.300 0.038 0.000 1.211 6 R HN 0.690 nan 8.270 nan 0.000 0.568 7 E N 2.771 123.035 120.200 0.107 0.000 2.280 7 E HA -0.196 4.154 4.350 -0.000 0.000 0.315 7 E C -0.970 175.682 176.600 0.087 0.000 1.847 7 E CA 0.265 56.773 56.400 0.179 0.000 1.170 7 E CB -0.339 29.596 29.700 0.392 0.000 0.678 7 E HN 0.401 nan 8.360 nan 0.000 0.344 8 N N 2.692 121.416 118.700 0.040 0.000 2.202 8 N HA 0.049 4.789 4.740 -0.000 0.000 0.218 8 N C 0.131 175.556 175.510 -0.142 0.000 1.328 8 N CA 0.735 53.758 53.050 -0.044 0.000 0.884 8 N CB 0.318 38.800 38.487 -0.008 0.000 1.106 8 N HN 0.670 nan 8.380 nan 0.000 0.439 9 E N -1.046 119.036 120.200 -0.196 0.000 7.516 9 E HA -0.127 4.223 4.350 -0.000 0.000 0.417 9 E C -2.757 173.394 176.600 -0.749 0.000 0.487 9 E CA -0.252 55.985 56.400 -0.272 0.000 0.890 9 E CB -0.511 29.157 29.700 -0.055 0.000 0.951 9 E HN 0.354 nan 8.360 nan 0.000 0.265 10 P HA 0.245 nan 4.420 nan 0.000 0.271 10 P C 0.275 177.274 177.300 -0.502 0.000 1.218 10 P CA 0.308 63.063 63.100 -0.576 0.000 0.780 10 P CB 0.120 31.677 31.700 -0.237 0.000 0.901 11 F N -1.889 118.062 119.950 0.002 0.000 3.191 11 F HA 0.129 4.656 4.527 -0.000 0.000 0.420 11 F C -0.020 175.782 175.800 0.004 0.000 1.028 11 F CA -0.649 57.352 58.000 0.002 0.000 0.712 11 F CB -1.856 37.145 39.000 0.002 0.000 1.739 11 F HN 0.277 nan 8.300 nan 0.000 0.477 12 D N 2.144 122.776 120.400 0.387 0.000 2.704 12 D HA -0.177 4.463 4.640 -0.000 0.000 0.232 12 D C -0.241 176.205 176.300 0.243 0.000 1.183 12 D CA 0.908 55.062 54.000 0.256 0.000 0.647 12 D CB -0.699 40.172 40.800 0.118 0.000 1.013 12 D HN 0.400 nan 8.370 nan 0.000 0.415 13 V N 0.500 120.599 119.914 0.308 0.000 2.465 13 V HA 0.655 4.775 4.120 -0.000 0.000 0.279 13 V C 1.690 177.825 176.094 0.068 0.000 1.045 13 V CA 0.275 62.611 62.300 0.060 0.000 0.938 13 V CB 1.228 32.931 31.823 -0.200 0.000 0.986 13 V HN 0.377 nan 8.190 nan 0.000 0.467 14 A N 6.498 129.342 122.820 0.039 0.000 1.848 14 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 14 A C 1.553 179.163 177.584 0.044 0.000 1.220 14 A CA 1.823 53.885 52.037 0.042 0.000 0.645 14 A CB -0.628 18.388 19.000 0.027 0.000 0.842 14 A HN 1.499 nan 8.150 nan 0.000 0.451 15 L N -2.101 119.134 121.223 0.021 0.000 3.717 15 L HA -0.181 4.159 4.340 -0.000 0.000 0.411 15 L C 0.897 177.806 176.870 0.065 0.000 1.233 15 L CA 1.048 55.905 54.840 0.028 0.000 0.917 15 L CB -1.431 40.643 42.059 0.025 0.000 1.902 15 L HN 0.583 nan 8.230 nan 0.000 0.894 16 R N -0.384 120.149 120.500 0.056 0.000 2.299 16 R HA 0.110 4.450 4.340 -0.000 0.000 0.197 16 R C 1.935 178.279 176.300 0.074 0.000 0.971 16 R CA 0.361 56.498 56.100 0.061 0.000 1.030 16 R CB -0.001 30.323 30.300 0.039 0.000 0.932 16 R HN 0.412 nan 8.270 nan 0.000 0.477 17 R N -0.354 120.194 120.500 0.081 0.000 2.115 17 R HA -0.216 4.124 4.340 -0.000 0.000 0.239 17 R C 2.017 178.411 176.300 0.158 0.000 1.133 17 R CA 1.866 58.022 56.100 0.094 0.000 0.935 17 R CB -1.111 29.238 30.300 0.081 0.000 0.853 17 R HN 0.306 nan 8.270 nan 0.000 0.433 18 F N 1.875 121.824 119.950 -0.000 0.000 2.161 18 F HA -0.247 4.280 4.527 -0.000 0.000 0.300 18 F C 2.420 178.222 175.800 0.004 0.000 1.089 18 F CA 1.178 59.179 58.000 0.002 0.000 1.282 18 F CB -0.004 38.998 39.000 0.003 0.000 1.010 18 F HN -0.062 nan 8.300 nan 0.000 0.485 19 K N 0.581 120.997 120.400 0.027 0.000 2.228 19 K HA -0.202 4.117 4.320 -0.000 0.000 0.205 19 K C 1.460 177.994 176.600 -0.109 0.000 1.045 19 K CA 1.665 57.908 56.287 -0.073 0.000 0.931 19 K CB -0.093 32.405 32.500 -0.003 0.000 0.727 19 K HN 0.297 nan 8.250 nan 0.000 0.458 20 R N -2.098 118.364 120.500 -0.063 0.000 2.487 20 R HA 0.186 4.526 4.340 -0.000 0.000 0.272 20 R C 0.989 177.262 176.300 -0.044 0.000 0.928 20 R CA 0.295 56.362 56.100 -0.054 0.000 1.077 20 R CB 0.627 30.916 30.300 -0.019 0.000 1.265 20 R HN -0.072 nan 8.270 nan 0.000 0.537 21 S N 0.294 115.981 115.700 -0.021 0.000 2.906 21 S HA 0.012 4.482 4.470 -0.000 0.000 0.234 21 S C 0.870 175.465 174.600 -0.009 0.000 0.973 21 S CA 0.596 58.820 58.200 0.040 0.000 1.036 21 S CB -0.559 62.749 63.200 0.180 0.000 0.798 21 S HN 0.584 nan 8.310 nan 0.000 0.498 22 C N -3.001 116.237 119.300 -0.103 0.000 5.837 22 C HA 0.346 4.806 4.460 -0.000 0.000 0.318 22 C C 0.384 175.296 174.990 -0.129 0.000 1.001 22 C CA -0.636 58.310 59.018 -0.120 0.000 2.281 22 C CB -0.297 27.319 27.740 -0.206 0.000 2.000 22 C HN 0.388 nan 8.230 nan 0.000 0.412 23 E N 0.987 121.093 120.200 -0.155 0.000 2.489 23 E HA 0.454 4.804 4.350 -0.000 0.000 0.201 23 E C -0.091 176.460 176.600 -0.082 0.000 0.752 23 E CA -0.443 55.886 56.400 -0.118 0.000 0.948 23 E CB 0.417 30.027 29.700 -0.149 0.000 1.871 23 E HN 0.167 nan 8.360 nan 0.000 0.383 24 K N -0.237 120.121 120.400 -0.070 0.000 1.751 24 K HA -0.248 4.072 4.320 -0.000 0.000 0.134 24 K C 0.109 176.688 176.600 -0.034 0.000 1.167 24 K CA 1.508 57.766 56.287 -0.048 0.000 0.330 24 K CB -1.836 30.637 32.500 -0.045 0.000 0.663 24 K HN 0.693 nan 8.250 nan 0.000 0.817 25 A N 0.418 123.223 122.820 -0.025 0.000 2.547 25 A HA 0.378 4.698 4.320 -0.000 0.000 0.233 25 A C 1.716 179.293 177.584 -0.013 0.000 1.067 25 A CA 2.445 54.473 52.037 -0.015 0.000 0.763 25 A CB -0.514 18.481 19.000 -0.009 0.000 1.007 25 A HN 1.684 nan 8.150 nan 0.000 0.506 26 G N -0.268 108.530 108.800 -0.003 0.000 2.779 26 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.230 26 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.230 26 G C 1.040 175.942 174.900 0.003 0.000 1.243 26 G CA 1.005 46.109 45.100 0.006 0.000 0.769 26 G HN 1.488 nan 8.290 nan 0.000 0.516 27 V N 1.124 121.030 119.914 -0.013 0.000 3.041 27 V HA 0.337 4.457 4.120 -0.000 0.000 0.260 27 V C 2.254 178.334 176.094 -0.025 0.000 1.105 27 V CA 2.149 64.437 62.300 -0.020 0.000 1.125 27 V CB 0.448 32.251 31.823 -0.034 0.000 0.730 27 V HN 0.587 nan 8.190 nan 0.000 0.479 28 L N -0.506 120.703 121.223 -0.023 0.000 2.641 28 L HA 0.441 4.781 4.340 -0.000 0.000 0.207 28 L C 2.340 179.194 176.870 -0.026 0.000 1.049 28 L CA 1.169 55.991 54.840 -0.029 0.000 0.866 28 L CB -0.340 41.702 42.059 -0.028 0.000 1.264 28 L HN 0.068 nan 8.230 nan 0.000 0.483 29 A N 0.112 122.923 122.820 -0.015 0.000 2.042 29 A HA -0.299 4.021 4.320 -0.000 0.000 0.222 29 A C 2.145 179.726 177.584 -0.005 0.000 1.167 29 A CA 2.229 54.262 52.037 -0.007 0.000 0.649 29 A CB -0.720 18.282 19.000 0.004 0.000 0.809 29 A HN 0.693 nan 8.150 nan 0.000 0.457 30 E N -0.277 119.921 120.200 -0.002 0.000 2.158 30 E HA -0.056 4.294 4.350 -0.000 0.000 0.191 30 E C 1.273 177.806 176.600 -0.111 0.000 0.982 30 E CA 1.221 57.621 56.400 0.000 0.000 0.823 30 E CB 0.050 29.782 29.700 0.053 0.000 0.766 30 E HN 0.389 nan 8.360 nan 0.000 0.468 31 V N 1.040 120.897 119.914 -0.094 0.000 3.608 31 V HA 0.050 4.170 4.120 -0.000 0.000 0.269 31 V C 2.267 178.298 176.094 -0.104 0.000 1.245 31 V CA 0.405 62.630 62.300 -0.124 0.000 1.138 31 V CB -0.382 31.389 31.823 -0.086 0.000 0.841 31 V HN 0.183 nan 8.190 nan 0.000 0.451 32 R N 0.402 120.857 120.500 -0.076 0.000 2.127 32 R HA -0.083 4.257 4.340 -0.000 0.000 0.238 32 R C 1.452 177.713 176.300 -0.065 0.000 1.134 32 R CA 1.222 57.289 56.100 -0.056 0.000 0.975 32 R CB 0.147 30.426 30.300 -0.035 0.000 0.865 32 R HN 0.406 nan 8.270 nan 0.000 0.447 33 R N -0.240 120.203 120.500 -0.094 0.000 2.893 33 R HA 0.178 4.518 4.340 -0.000 0.000 0.245 33 R C -0.361 175.847 176.300 -0.153 0.000 1.192 33 R CA -0.852 55.192 56.100 -0.094 0.000 1.077 33 R CB 0.923 31.182 30.300 -0.069 0.000 1.253 33 R HN 0.047 nan 8.270 nan 0.000 0.505 34 R N 0.716 121.147 120.500 -0.114 0.000 2.973 34 R HA -0.053 4.287 4.340 -0.000 0.000 0.277 34 R C 0.432 176.531 176.300 -0.334 0.000 1.000 34 R CA 0.397 56.425 56.100 -0.120 0.000 1.175 34 R CB -0.083 30.221 30.300 0.006 0.000 1.113 34 R HN 0.469 nan 8.270 nan 0.000 0.495 35 E N -0.477 119.485 120.200 -0.396 0.000 4.556 35 E HA 0.002 4.352 4.350 -0.000 0.000 0.530 35 E C 0.624 176.635 176.600 -0.983 0.000 1.427 35 E CA 0.740 56.651 56.400 -0.815 0.000 3.438 35 E CB -0.028 29.054 29.700 -1.030 0.000 1.625 35 E HN 0.593 nan 8.360 nan 0.000 0.559 36 F N -3.067 116.362 119.950 -0.868 0.000 2.212 36 F HA 0.037 4.564 4.527 -0.000 0.000 0.262 36 F C 0.625 176.221 175.800 -0.340 0.000 0.906 36 F CA -0.275 57.459 58.000 -0.443 0.000 1.127 36 F CB 0.438 39.297 39.000 -0.235 0.000 1.178 36 F HN 0.416 nan 8.300 nan 0.000 0.779 37 Y N -0.508 119.916 120.300 0.206 0.000 2.818 37 Y HA -0.464 4.086 4.550 -0.000 0.000 0.487 37 Y C 1.644 177.596 175.900 0.086 0.000 1.146 37 Y CA 1.595 59.760 58.100 0.108 0.000 2.839 37 Y CB -1.244 37.259 38.460 0.071 0.000 0.893 37 Y HN 0.274 nan 8.280 nan 0.000 0.545 38 E N -0.219 120.120 120.200 0.231 0.000 2.550 38 E HA 0.177 4.527 4.350 -0.000 0.000 0.206 38 E C 1.256 177.882 176.600 0.044 0.000 0.845 38 E CA 0.817 57.289 56.400 0.120 0.000 1.461 38 E CB -0.032 29.738 29.700 0.116 0.000 1.452 38 E HN 0.360 nan 8.360 nan 0.000 0.780 39 K N 1.848 122.282 120.400 0.057 0.000 2.218 39 K HA -0.077 4.243 4.320 -0.000 0.000 0.205 39 K C -1.023 175.391 176.600 -0.310 0.000 1.046 39 K CA 1.638 57.878 56.287 -0.078 0.000 0.933 39 K CB -0.683 31.832 32.500 0.026 0.000 0.728 39 K HN 0.320 nan 8.250 nan 0.000 0.454 40 P HA -0.172 nan 4.420 nan 0.000 0.214 40 P C 1.498 178.684 177.300 -0.190 0.000 1.162 40 P CA 1.778 64.653 63.100 -0.375 0.000 0.871 40 P CB -0.297 31.280 31.700 -0.204 0.000 0.783 41 T N -2.806 111.690 114.554 -0.097 0.000 2.896 41 T HA -0.134 4.216 4.350 -0.000 0.000 0.270 41 T C 1.500 176.160 174.700 -0.067 0.000 1.104 41 T CA 2.232 64.296 62.100 -0.059 0.000 1.115 41 T CB -1.352 67.502 68.868 -0.024 0.000 0.843 41 T HN 0.356 nan 8.240 nan 0.000 0.523 42 T N -1.173 113.326 114.554 -0.091 0.000 3.330 42 T HA 0.301 4.651 4.350 -0.000 0.000 0.185 42 T C 1.528 176.162 174.700 -0.109 0.000 0.874 42 T CA 0.395 62.447 62.100 -0.080 0.000 1.268 42 T CB -0.524 68.309 68.868 -0.058 0.000 1.866 42 T HN 0.172 nan 8.240 nan 0.000 0.395 43 E N 1.196 121.316 120.200 -0.133 0.000 2.197 43 E HA -0.226 4.124 4.350 -0.000 0.000 0.205 43 E C 2.324 178.821 176.600 -0.171 0.000 1.029 43 E CA 1.717 58.029 56.400 -0.147 0.000 0.828 43 E CB -0.148 29.440 29.700 -0.186 0.000 0.737 43 E HN 0.478 nan 8.360 nan 0.000 0.464 44 R N -0.676 119.685 120.500 -0.232 0.000 2.087 44 R HA 0.179 4.519 4.340 -0.000 0.000 0.216 44 R C 1.119 177.346 176.300 -0.121 0.000 1.114 44 R CA 0.919 56.898 56.100 -0.202 0.000 1.002 44 R CB 0.254 30.383 30.300 -0.286 0.000 0.903 44 R HN -0.093 nan 8.270 nan 0.000 0.445 45 K N 0.440 120.774 120.400 -0.109 0.000 2.745 45 K HA 0.112 4.432 4.320 -0.000 0.000 0.223 45 K C 0.780 177.348 176.600 -0.055 0.000 1.057 45 K CA 0.123 56.369 56.287 -0.069 0.000 1.217 45 K CB 0.431 32.896 32.500 -0.057 0.000 0.993 45 K HN 0.059 nan 8.250 nan 0.000 0.478 46 R N -0.660 119.805 120.500 -0.059 0.000 2.373 46 R HA 0.162 4.502 4.340 -0.000 0.000 0.221 46 R C 1.714 177.992 176.300 -0.037 0.000 0.893 46 R CA 0.152 56.225 56.100 -0.045 0.000 1.049 46 R CB 0.452 30.724 30.300 -0.048 0.000 1.119 46 R HN 0.119 nan 8.270 nan 0.000 0.535 47 A N 2.013 124.809 122.820 -0.040 0.000 2.131 47 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 47 A C 1.971 179.541 177.584 -0.023 0.000 1.158 47 A CA 1.664 53.683 52.037 -0.031 0.000 0.665 47 A CB -0.205 18.776 19.000 -0.032 0.000 0.795 47 A HN 0.277 nan 8.150 nan 0.000 0.460 48 K N -0.166 120.220 120.400 -0.023 0.000 2.076 48 K HA 0.242 4.562 4.320 -0.000 0.000 0.204 48 K C 1.721 178.311 176.600 -0.016 0.000 1.051 48 K CA 1.390 57.667 56.287 -0.018 0.000 0.949 48 K CB -0.557 31.933 32.500 -0.018 0.000 0.726 48 K HN 0.150 nan 8.250 nan 0.000 0.443 49 A N 0.382 123.191 122.820 -0.018 0.000 2.216 49 A HA -0.037 4.283 4.320 -0.000 0.000 0.214 49 A C 2.156 179.732 177.584 -0.014 0.000 1.160 49 A CA 1.470 53.498 52.037 -0.015 0.000 0.725 49 A CB -0.594 18.396 19.000 -0.016 0.000 0.784 49 A HN 0.494 nan 8.150 nan 0.000 0.472 50 S N -1.076 114.615 115.700 -0.015 0.000 2.506 50 S HA 0.271 4.741 4.470 -0.000 0.000 0.230 50 S C 2.051 176.644 174.600 -0.011 0.000 1.066 50 S CA 0.894 59.086 58.200 -0.013 0.000 0.940 50 S CB -0.312 62.878 63.200 -0.016 0.000 0.818 50 S HN 0.715 nan 8.310 nan 0.000 0.518 51 A N 1.098 123.911 122.820 -0.012 0.000 2.121 51 A HA 0.080 4.400 4.320 -0.000 0.000 0.218 51 A C 2.158 179.737 177.584 -0.008 0.000 1.154 51 A CA 1.241 53.272 52.037 -0.009 0.000 0.679 51 A CB -0.994 18.001 19.000 -0.010 0.000 0.795 51 A HN 0.534 nan 8.150 nan 0.000 0.458 52 V N -1.249 118.660 119.914 -0.008 0.000 2.688 52 V HA -0.100 4.020 4.120 -0.000 0.000 0.256 52 V C 1.005 177.096 176.094 -0.006 0.000 1.084 52 V CA 2.321 64.617 62.300 -0.007 0.000 1.103 52 V CB -0.512 31.307 31.823 -0.008 0.000 0.688 52 V HN 0.553 nan 8.190 nan 0.000 0.480 53 K N 0.000 120.396 120.400 -0.006 0.000 2.780 53 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 53 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 53 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 53 K HN 0.000 nan 8.250 nan 0.000 0.543