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 1psm_1_A DATA FIRST_RESID 1 DATA SEQUENCE EAYKKAKQAS QDAEQAAKDA ENASKEAEEA AKEAVNLK 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 E HA 0.000 4.396 4.350 0.077 0.000 0.291 1 E C 0.000 176.737 176.600 0.229 0.000 1.382 1 E CA 0.000 56.473 56.400 0.122 0.000 0.976 1 E CB 0.000 29.742 29.700 0.070 0.000 0.812 2 A N -0.143 122.802 122.820 0.209 0.000 3.129 2 A HA 0.219 4.599 4.320 0.100 0.000 0.282 2 A C -1.382 176.267 177.584 0.109 0.000 0.948 2 A CA -0.619 51.494 52.037 0.127 0.000 1.027 2 A CB -0.017 19.016 19.000 0.056 0.000 1.123 2 A HN 0.118 8.372 8.150 0.173 0.000 0.485 3 Y N -0.207 120.093 120.300 -0.000 0.000 2.392 3 Y HA -0.086 4.464 4.550 -0.000 0.000 0.249 3 Y C -0.489 175.411 175.900 -0.000 0.000 1.032 3 Y CA -0.315 57.785 58.100 -0.000 0.000 1.040 3 Y CB 0.042 38.502 38.460 -0.000 0.000 1.029 3 Y HN -0.144 8.558 8.280 0.703 0.000 0.470 4 K N 1.180 121.269 120.400 -0.517 0.000 2.616 4 K HA 0.228 4.416 4.320 -0.219 0.000 0.241 4 K C -1.674 174.555 176.600 -0.617 0.000 0.961 4 K CA -0.507 55.560 56.287 -0.366 0.000 0.942 4 K CB -0.902 31.542 32.500 -0.094 0.000 1.153 4 K HN 0.008 7.393 8.250 -1.440 0.000 0.452 5 K N -0.102 120.060 120.400 -0.397 0.000 2.499 5 K HA 0.117 4.293 4.320 -0.240 0.000 0.284 5 K C -1.994 174.506 176.600 -0.167 0.000 1.039 5 K CA -1.009 55.103 56.287 -0.291 0.000 0.873 5 K CB 1.907 34.223 32.500 -0.306 0.000 1.545 5 K HN -0.007 8.080 8.250 -0.272 0.000 0.402 6 A N 0.521 123.274 122.820 -0.111 0.000 2.316 6 A HA 0.238 4.517 4.320 -0.069 0.000 0.311 6 A C -0.440 177.105 177.584 -0.064 0.000 1.339 6 A CA -0.547 51.447 52.037 -0.073 0.000 0.960 6 A CB -0.227 18.743 19.000 -0.051 0.000 1.152 6 A HN 0.343 8.431 8.150 -0.104 0.000 0.547 7 K N 2.627 122.991 120.400 -0.058 0.000 2.400 7 K HA -0.097 4.195 4.320 -0.045 0.000 0.194 7 K C 0.683 177.265 176.600 -0.030 0.000 1.033 7 K CA 1.081 57.341 56.287 -0.045 0.000 1.021 7 K CB 0.488 32.963 32.500 -0.042 0.000 0.808 7 K HN 0.470 8.683 8.250 -0.061 0.000 0.505 8 Q N -3.628 116.155 119.800 -0.029 0.000 2.331 8 Q HA -0.127 4.202 4.340 -0.018 0.000 0.203 8 Q C -0.403 175.585 176.000 -0.020 0.000 0.944 8 Q CA 0.665 56.455 55.803 -0.021 0.000 0.892 8 Q CB 0.048 28.774 28.738 -0.020 0.000 0.983 8 Q HN -0.245 7.965 8.270 -0.034 0.040 0.482 9 A N 1.326 124.132 122.820 -0.023 0.000 2.736 9 A HA 0.215 4.526 4.320 -0.016 0.000 0.335 9 A C -1.644 175.928 177.584 -0.020 0.000 1.446 9 A CA -0.596 51.428 52.037 -0.020 0.000 1.028 9 A CB -0.966 18.021 19.000 -0.022 0.000 1.154 9 A HN -0.561 7.424 8.150 -0.029 0.147 0.507 10 S N -0.137 115.553 115.700 -0.015 0.000 2.671 10 S HA 0.078 4.541 4.470 -0.012 0.000 0.270 10 S C -0.742 173.853 174.600 -0.009 0.000 1.166 10 S CA -0.202 57.990 58.200 -0.013 0.000 0.868 10 S CB 1.900 65.091 63.200 -0.016 0.000 1.190 10 S HN -0.284 8.018 8.310 -0.013 0.000 0.494 11 Q N -0.519 119.277 119.800 -0.007 0.000 2.515 11 Q HA -0.112 4.376 4.340 -0.005 -0.151 0.212 11 Q C 1.103 177.100 176.000 -0.005 0.000 0.970 11 Q CA 1.659 57.460 55.803 -0.005 0.000 0.941 11 Q CB -0.035 28.702 28.738 -0.003 0.000 0.998 11 Q HN 0.403 8.669 8.270 -0.006 0.000 0.518 12 D N 0.695 121.091 120.400 -0.006 0.000 2.289 12 D HA -0.096 4.541 4.640 -0.005 0.000 0.207 12 D C 0.424 176.720 176.300 -0.007 0.000 0.966 12 D CA 2.025 56.022 54.000 -0.006 0.000 0.868 12 D CB -0.089 40.706 40.800 -0.008 0.000 0.943 12 D HN 0.089 8.363 8.370 -0.008 0.092 0.514 13 A N -1.983 120.832 122.820 -0.008 0.000 2.115 13 A HA 0.196 4.512 4.320 -0.007 0.000 0.211 13 A C 0.819 178.399 177.584 -0.006 0.000 1.169 13 A CA 1.682 53.714 52.037 -0.007 0.000 0.787 13 A CB 0.463 19.457 19.000 -0.009 0.000 0.858 13 A HN -0.091 7.934 8.150 -0.008 0.120 0.474 14 E N -1.628 118.569 120.200 -0.005 0.000 2.122 14 E HA -0.172 4.175 4.350 -0.004 0.000 0.190 14 E C 1.500 178.098 176.600 -0.003 0.000 0.977 14 E CA 2.199 58.597 56.400 -0.004 0.000 0.820 14 E CB 0.001 29.698 29.700 -0.004 0.000 0.770 14 E HN -0.659 7.609 8.360 -0.006 0.089 0.462 15 Q N -2.242 117.556 119.800 -0.003 0.000 2.212 15 Q HA -0.036 4.303 4.340 -0.002 0.000 0.199 15 Q C 1.149 177.148 176.000 -0.002 0.000 0.950 15 Q CA 2.289 58.091 55.803 -0.002 0.000 0.863 15 Q CB 1.016 29.753 28.738 -0.002 0.000 0.944 15 Q HN -0.364 7.800 8.270 -0.003 0.104 0.465 16 A N -1.774 121.045 122.820 -0.003 0.000 2.167 16 A HA -0.060 4.259 4.320 -0.002 0.000 0.214 16 A C 0.606 178.188 177.584 -0.003 0.000 1.151 16 A CA 1.817 53.853 52.037 -0.003 0.000 0.735 16 A CB -0.867 18.131 19.000 -0.003 0.000 0.802 16 A HN 0.057 8.205 8.150 -0.003 0.000 0.467 17 A N -2.918 119.900 122.820 -0.003 0.000 2.147 17 A HA 0.013 4.331 4.320 -0.003 0.000 0.211 17 A C 0.915 178.497 177.584 -0.002 0.000 1.160 17 A CA 1.427 53.462 52.037 -0.003 0.000 0.781 17 A CB 0.174 19.172 19.000 -0.003 0.000 0.842 17 A HN -0.065 8.035 8.150 -0.003 0.048 0.475 18 K N -1.516 118.883 120.400 -0.002 0.000 2.168 18 K HA -0.110 4.209 4.320 -0.002 0.000 0.201 18 K C 0.332 176.931 176.600 -0.001 0.000 1.049 18 K CA 2.430 58.716 56.287 -0.002 0.000 0.974 18 K CB 0.879 33.378 32.500 -0.002 0.000 0.792 18 K HN -0.367 7.699 8.250 -0.002 0.182 0.463 19 D N -0.361 120.038 120.400 -0.001 0.000 2.325 19 D HA -0.022 4.617 4.640 -0.001 0.000 0.234 19 D C 0.336 176.635 176.300 -0.001 0.000 1.122 19 D CA 1.883 55.882 54.000 -0.001 0.000 0.850 19 D CB -0.418 40.382 40.800 -0.001 0.000 0.921 19 D HN -0.380 7.989 8.370 -0.002 0.000 0.513 20 A N -0.309 122.510 122.820 -0.002 0.000 1.956 20 A HA 0.051 4.370 4.320 -0.002 0.000 0.212 20 A C 0.938 178.521 177.584 -0.002 0.000 1.188 20 A CA 1.694 53.730 52.037 -0.002 0.000 0.675 20 A CB 0.135 19.134 19.000 -0.002 0.000 0.845 20 A HN 0.054 8.171 8.150 -0.002 0.032 0.455 21 E N -2.046 118.153 120.200 -0.001 0.000 2.170 21 E HA -0.201 4.148 4.350 -0.001 0.000 0.191 21 E C 1.888 178.488 176.600 -0.001 0.000 0.981 21 E CA 2.023 58.422 56.400 -0.001 0.000 0.830 21 E CB 0.032 29.731 29.700 -0.001 0.000 0.775 21 E HN -0.569 7.790 8.360 -0.002 0.000 0.470 22 N N 0.370 119.070 118.700 -0.001 0.000 2.381 22 N HA -0.212 4.527 4.740 -0.001 0.000 0.182 22 N C 1.440 176.950 175.510 -0.001 0.000 1.025 22 N CA 2.474 55.523 53.050 -0.001 0.000 0.888 22 N CB -0.492 37.995 38.487 -0.001 0.000 0.965 22 N HN -0.424 7.919 8.380 -0.001 0.036 0.438 23 A N -1.401 121.419 122.820 -0.001 0.000 1.975 23 A HA 0.077 4.576 4.320 -0.001 -0.179 0.215 23 A C 1.411 178.994 177.584 -0.001 0.000 1.170 23 A CA 2.116 54.152 52.037 -0.001 0.000 0.656 23 A CB 0.002 19.002 19.000 -0.001 0.000 0.821 23 A HN 0.064 8.175 8.150 -0.001 0.039 0.449 24 S N -1.876 113.824 115.700 -0.001 0.000 2.524 24 S HA -0.014 4.455 4.470 -0.001 0.000 0.216 24 S C 1.164 175.764 174.600 -0.001 0.000 0.987 24 S CA 2.097 60.296 58.200 -0.001 0.000 0.909 24 S CB 0.077 63.276 63.200 -0.001 0.000 0.781 24 S HN -0.471 7.738 8.310 -0.001 0.101 0.521 25 K N -0.228 120.171 120.400 -0.001 0.000 2.062 25 K HA -0.090 4.230 4.320 -0.001 0.000 0.205 25 K C 2.000 178.600 176.600 -0.001 0.000 1.051 25 K CA 1.692 57.978 56.287 -0.001 0.000 0.941 25 K CB 0.312 32.812 32.500 -0.001 0.000 0.719 25 K HN -0.464 7.786 8.250 -0.001 0.000 0.440 26 E N -0.736 119.463 120.200 -0.001 0.000 2.016 26 E HA -0.140 4.209 4.350 -0.000 0.000 0.190 26 E C 1.198 177.798 176.600 -0.001 0.000 0.985 26 E CA 2.466 58.865 56.400 -0.001 0.000 0.802 26 E CB 0.623 30.323 29.700 -0.000 0.000 0.762 26 E HN -0.679 7.680 8.360 -0.001 0.000 0.448 27 A N -3.115 119.704 122.820 -0.001 0.000 2.840 27 A HA 0.066 4.386 4.320 -0.001 0.000 0.269 27 A C -0.819 176.765 177.584 -0.001 0.000 1.439 27 A CA -0.331 51.706 52.037 -0.001 0.000 1.083 27 A CB -1.350 17.649 19.000 -0.001 0.000 1.019 27 A HN -0.035 7.996 8.150 -0.001 0.118 0.607 28 E N -0.130 120.070 120.200 -0.001 0.000 2.166 28 E HA -0.143 4.207 4.350 -0.001 0.000 0.192 28 E C 1.368 177.967 176.600 -0.001 0.000 0.967 28 E CA 1.994 58.393 56.400 -0.001 0.000 0.840 28 E CB 0.819 30.519 29.700 -0.001 0.000 0.795 28 E HN -0.608 7.627 8.360 -0.001 0.125 0.470 29 E N 0.348 120.548 120.200 -0.000 0.000 2.472 29 E HA -0.156 4.194 4.350 -0.000 0.000 0.200 29 E C 1.076 177.676 176.600 -0.000 0.000 1.046 29 E CA 1.721 58.121 56.400 -0.000 0.000 0.871 29 E CB -0.138 29.562 29.700 -0.000 0.000 0.806 29 E HN -0.585 7.774 8.360 -0.000 0.000 0.533 30 A N -1.733 121.087 122.820 -0.000 0.000 2.095 30 A HA -0.027 4.293 4.320 -0.000 0.000 0.212 30 A C -0.178 177.406 177.584 -0.000 0.000 1.162 30 A CA 0.586 52.623 52.037 -0.000 0.000 0.753 30 A CB 0.339 19.338 19.000 -0.000 0.000 0.840 30 A HN -0.023 8.052 8.150 -0.000 0.075 0.468 31 A N -0.778 122.041 122.820 -0.000 0.000 1.896 31 A HA 0.050 4.370 4.320 -0.000 0.000 0.213 31 A C 0.048 177.632 177.584 -0.000 0.000 1.306 31 A CA 0.170 52.206 52.037 -0.000 0.000 0.626 31 A CB 0.992 19.991 19.000 -0.001 0.000 0.994 31 A HN -0.270 7.766 8.150 -0.000 0.114 0.475 32 K N -2.473 117.926 120.400 -0.000 0.000 3.647 32 K HA -0.272 4.296 4.320 -0.000 -0.248 0.301 32 K C -1.199 175.401 176.600 -0.000 0.000 1.150 32 K CA 0.332 56.619 56.287 -0.000 0.000 0.892 32 K CB -1.963 30.536 32.500 -0.000 0.000 1.381 32 K HN -0.077 8.173 8.250 -0.000 0.000 0.450 33 E N -0.229 119.970 120.200 -0.001 0.000 2.303 33 E HA 0.024 4.544 4.350 -0.001 -0.171 0.211 33 E C -0.455 176.145 176.600 -0.001 0.000 1.223 33 E CA 0.031 56.430 56.400 -0.001 0.000 1.344 33 E CB -1.208 28.491 29.700 -0.001 0.000 1.299 33 E HN 0.527 8.886 8.360 -0.001 0.000 0.441 34 A N -1.204 121.616 122.820 -0.001 0.000 1.956 34 A HA 0.073 4.393 4.320 -0.001 0.000 0.212 34 A C 0.824 178.408 177.584 -0.000 0.000 1.188 34 A CA 2.055 54.091 52.037 -0.000 0.000 0.675 34 A CB 0.998 19.997 19.000 -0.000 0.000 0.845 34 A HN -0.105 7.899 8.150 -0.000 0.145 0.455 35 V N -6.710 113.204 119.914 -0.000 0.000 3.276 35 V HA 0.238 4.357 4.120 -0.000 0.000 0.319 35 V C -0.967 175.127 176.094 -0.000 0.000 1.427 35 V CA -0.766 61.533 62.300 -0.000 0.000 1.102 35 V CB 0.857 32.680 31.823 -0.000 0.000 1.020 35 V HN -0.077 8.005 8.190 -0.000 0.108 0.456 36 N N 0.891 119.590 118.700 -0.000 0.000 2.277 36 N HA 0.128 4.867 4.740 -0.000 0.000 0.286 36 N C -2.357 173.152 175.510 -0.001 0.000 1.140 36 N CA -0.018 53.031 53.050 -0.000 0.000 0.799 36 N CB 3.157 41.644 38.487 -0.000 0.000 1.596 36 N HN -0.661 7.657 8.380 -0.000 0.063 0.473 37 L N 0.336 121.559 121.223 -0.001 0.000 3.035 37 L HA 0.276 4.616 4.340 -0.001 0.000 0.338 37 L C -1.814 175.056 176.870 -0.001 0.000 1.292 37 L CA 0.470 55.310 54.840 -0.001 0.000 0.764 37 L CB 0.241 42.300 42.059 -0.001 0.000 1.187 37 L HN 0.320 8.550 8.230 -0.001 0.000 0.574 38 K N 0.000 120.400 120.400 -0.001 0.000 0.000 38 K HA 0.000 4.320 4.320 -0.001 0.000 0.000 38 K CA 0.000 56.287 56.287 -0.001 0.000 0.000 38 K CB 0.000 32.500 32.500 -0.000 0.000 0.000 38 K HN 0.000 8.375 8.250 -0.001 -0.126 0.000