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 1qx8_1_A DATA FIRST_RESID 5 DATA SEQUENCE EKTALNMARF IRSQTLTLLE KLNELADICE SLHDHADELY RSCLARF 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 0.000 176.602 176.600 0.004 0.000 1.382 5 E CA 0.000 56.402 56.400 0.003 0.000 0.976 5 E CB 0.000 29.702 29.700 0.003 0.000 0.812 6 K N 1.566 121.968 120.400 0.002 0.000 2.288 6 K HA 0.038 4.356 4.320 -0.004 0.000 0.201 6 K C 2.064 178.666 176.600 0.004 0.000 1.048 6 K CA 1.762 58.051 56.287 0.003 0.000 0.956 6 K CB -1.039 31.462 32.500 0.001 0.000 0.746 6 K HN 0.445 nan 8.250 nan 0.000 0.461 7 T N -3.081 111.474 114.554 0.001 0.000 3.035 7 T HA 0.309 4.657 4.350 -0.004 0.000 0.259 7 T C 2.316 177.020 174.700 0.008 0.000 1.078 7 T CA 0.944 63.043 62.100 -0.000 0.000 1.132 7 T CB 0.042 68.906 68.868 -0.008 0.000 0.900 7 T HN 0.369 nan 8.240 nan 0.000 0.480 8 A N 1.399 124.225 122.820 0.011 0.000 1.972 8 A HA 0.171 4.489 4.320 -0.004 0.000 0.219 8 A C 2.247 179.846 177.584 0.024 0.000 1.169 8 A CA 1.411 53.459 52.037 0.017 0.000 0.635 8 A CB -0.760 18.248 19.000 0.014 0.000 0.810 8 A HN 0.487 nan 8.150 nan 0.000 0.446 9 L N 0.194 121.430 121.223 0.021 0.000 2.095 9 L HA -0.065 4.273 4.340 -0.004 0.000 0.204 9 L C 1.765 178.656 176.870 0.035 0.000 1.080 9 L CA 1.939 56.793 54.840 0.025 0.000 0.759 9 L CB -0.600 41.470 42.059 0.018 0.000 0.914 9 L HN 0.323 nan 8.230 nan 0.000 0.439 10 N N -0.500 118.219 118.700 0.031 0.000 2.166 10 N HA -0.188 4.550 4.740 -0.004 0.000 0.186 10 N C 1.776 177.331 175.510 0.076 0.000 1.019 10 N CA 1.607 54.682 53.050 0.041 0.000 0.856 10 N CB -0.342 38.152 38.487 0.012 0.000 0.993 10 N HN 0.385 nan 8.380 nan 0.000 0.426 11 M N 0.837 120.477 119.600 0.067 0.000 2.099 11 M HA -0.005 4.473 4.480 -0.004 0.000 0.262 11 M C 2.214 178.596 176.300 0.138 0.000 1.067 11 M CA 0.917 56.283 55.300 0.110 0.000 1.124 11 M CB -0.865 31.776 32.600 0.069 0.000 1.353 11 M HN 0.125 nan 8.290 nan 0.000 0.410 12 A N -0.284 122.586 122.820 0.083 0.000 1.933 12 A HA -0.188 4.130 4.320 -0.004 0.000 0.218 12 A C 2.295 179.916 177.584 0.061 0.000 1.175 12 A CA 1.722 53.794 52.037 0.059 0.000 0.628 12 A CB -0.701 18.321 19.000 0.036 0.000 0.814 12 A HN 0.461 nan 8.150 nan 0.000 0.444 13 R N -1.922 118.624 120.500 0.077 0.000 2.092 13 R HA -0.111 4.227 4.340 -0.004 0.000 0.231 13 R C 1.922 178.281 176.300 0.099 0.000 1.119 13 R CA 1.568 57.711 56.100 0.071 0.000 0.970 13 R CB -0.374 29.969 30.300 0.072 0.000 0.864 13 R HN 0.512 nan 8.270 nan 0.000 0.440 14 F N 1.045 120.995 119.950 -0.000 0.000 2.134 14 F HA -0.117 4.411 4.527 0.002 0.000 0.299 14 F C 1.781 177.581 175.800 0.000 0.000 1.097 14 F CA 1.336 59.336 58.000 0.000 0.000 1.264 14 F CB -0.209 38.791 39.000 0.000 0.000 1.001 14 F HN -0.051 nan 8.300 nan 0.000 0.479 15 I N 0.106 120.634 120.570 -0.069 0.000 2.226 15 I HA -0.286 3.881 4.170 -0.004 0.000 0.245 15 I C 2.687 178.708 176.117 -0.159 0.000 1.100 15 I CA 1.435 62.642 61.300 -0.155 0.000 1.374 15 I CB -0.490 37.496 38.000 -0.023 0.000 1.057 15 I HN 0.068 nan 8.210 nan 0.000 0.413 16 R N 0.368 120.815 120.500 -0.090 0.000 2.096 16 R HA -0.156 4.181 4.340 -0.004 0.000 0.235 16 R C 2.301 178.539 176.300 -0.104 0.000 1.127 16 R CA 1.879 57.934 56.100 -0.074 0.000 0.968 16 R CB -0.072 30.209 30.300 -0.033 0.000 0.861 16 R HN 0.232 nan 8.270 nan 0.000 0.440 17 S N 0.515 116.133 115.700 -0.137 0.000 2.387 17 S HA -0.087 4.381 4.470 -0.004 0.000 0.226 17 S C 1.740 176.220 174.600 -0.199 0.000 1.026 17 S CA 0.788 58.908 58.200 -0.134 0.000 0.972 17 S CB -0.044 63.106 63.200 -0.083 0.000 0.814 17 S HN 0.420 nan 8.310 nan 0.000 0.477 18 Q N 0.626 120.210 119.800 -0.360 0.000 2.181 18 Q HA -0.150 4.188 4.340 -0.004 0.000 0.205 18 Q C 2.442 178.335 176.000 -0.177 0.000 0.980 18 Q CA 1.790 57.398 55.803 -0.325 0.000 0.862 18 Q CB -0.556 27.897 28.738 -0.475 0.000 0.905 18 Q HN 0.784 nan 8.270 nan 0.000 0.429 19 T N -1.216 113.252 114.554 -0.144 0.000 2.904 19 T HA -0.060 4.288 4.350 -0.004 0.000 0.267 19 T C 1.864 176.523 174.700 -0.069 0.000 1.059 19 T CA 0.585 62.632 62.100 -0.089 0.000 1.137 19 T CB -0.280 68.546 68.868 -0.069 0.000 0.879 19 T HN 0.143 nan 8.240 nan 0.000 0.467 20 L N 0.932 122.112 121.223 -0.071 0.000 2.056 20 L HA -0.058 4.280 4.340 -0.004 0.000 0.207 20 L C 3.165 180.006 176.870 -0.047 0.000 1.078 20 L CA 1.511 56.320 54.840 -0.051 0.000 0.749 20 L CB -1.162 40.870 42.059 -0.046 0.000 0.901 20 L HN 0.293 nan 8.230 nan 0.000 0.433 21 T N 0.200 114.717 114.554 -0.061 0.000 2.746 21 T HA -0.176 4.172 4.350 -0.004 0.000 0.267 21 T C 1.989 176.664 174.700 -0.041 0.000 1.039 21 T CA 1.079 63.150 62.100 -0.048 0.000 1.142 21 T CB -0.218 68.615 68.868 -0.058 0.000 0.866 21 T HN 0.179 nan 8.240 nan 0.000 0.444 22 L N 0.319 121.512 121.223 -0.049 0.000 2.013 22 L HA -0.128 4.209 4.340 -0.004 0.000 0.212 22 L C 2.443 179.296 176.870 -0.028 0.000 1.073 22 L CA 1.401 56.219 54.840 -0.038 0.000 0.753 22 L CB -0.417 41.617 42.059 -0.042 0.000 0.890 22 L HN 0.289 nan 8.230 nan 0.000 0.432 23 L N -0.664 120.541 121.223 -0.030 0.000 2.012 23 L HA -0.289 4.048 4.340 -0.004 0.000 0.210 23 L C 2.583 179.442 176.870 -0.019 0.000 1.073 23 L CA 1.594 56.420 54.840 -0.023 0.000 0.748 23 L CB -0.532 41.513 42.059 -0.024 0.000 0.891 23 L HN 0.336 nan 8.230 nan 0.000 0.431 24 E N 0.012 120.201 120.200 -0.019 0.000 2.085 24 E HA -0.237 4.110 4.350 -0.004 0.000 0.194 24 E C 2.077 178.670 176.600 -0.011 0.000 0.994 24 E CA 1.097 57.489 56.400 -0.014 0.000 0.801 24 E CB 0.220 29.912 29.700 -0.014 0.000 0.743 24 E HN 0.240 nan 8.360 nan 0.000 0.453 25 K N 0.293 120.685 120.400 -0.012 0.000 2.211 25 K HA -0.090 4.227 4.320 -0.004 0.000 0.203 25 K C 2.171 178.766 176.600 -0.008 0.000 1.050 25 K CA 0.601 56.883 56.287 -0.009 0.000 0.945 25 K CB -0.268 32.226 32.500 -0.010 0.000 0.732 25 K HN 0.273 nan 8.250 nan 0.000 0.451 26 L N 1.139 122.356 121.223 -0.011 0.000 2.109 26 L HA -0.131 4.207 4.340 -0.004 0.000 0.207 26 L C 1.819 178.684 176.870 -0.008 0.000 1.086 26 L CA 0.772 55.606 54.840 -0.010 0.000 0.760 26 L CB -0.339 41.713 42.059 -0.013 0.000 0.910 26 L HN 0.136 nan 8.230 nan 0.000 0.437 27 N N 0.016 118.711 118.700 -0.009 0.000 2.223 27 N HA -0.232 4.506 4.740 -0.004 0.000 0.185 27 N C 1.720 177.227 175.510 -0.004 0.000 1.016 27 N CA 1.254 54.300 53.050 -0.008 0.000 0.863 27 N CB -0.052 38.430 38.487 -0.009 0.000 0.983 27 N HN 0.464 nan 8.380 nan 0.000 0.429 28 E N 0.636 120.834 120.200 -0.003 0.000 2.152 28 E HA -0.047 4.301 4.350 -0.004 0.000 0.192 28 E C 1.968 178.570 176.600 0.004 0.000 0.983 28 E CA 0.357 56.758 56.400 0.002 0.000 0.818 28 E CB -0.076 29.625 29.700 0.002 0.000 0.758 28 E HN 0.216 nan 8.360 nan 0.000 0.467 29 L N 0.552 121.776 121.223 0.002 0.000 2.083 29 L HA -0.131 4.207 4.340 -0.004 0.000 0.209 29 L C 2.556 179.428 176.870 0.004 0.000 1.083 29 L CA 1.266 56.109 54.840 0.004 0.000 0.752 29 L CB -0.271 41.789 42.059 0.001 0.000 0.899 29 L HN 0.272 nan 8.230 nan 0.000 0.433 30 A N -0.691 122.128 122.820 -0.001 0.000 1.929 30 A HA -0.200 4.118 4.320 -0.004 0.000 0.216 30 A C 1.884 179.467 177.584 -0.002 0.000 1.176 30 A CA 1.663 53.697 52.037 -0.005 0.000 0.628 30 A CB -0.457 18.537 19.000 -0.012 0.000 0.816 30 A HN 0.329 nan 8.150 nan 0.000 0.444 31 D N 0.256 120.657 120.400 0.001 0.000 2.104 31 D HA -0.150 4.488 4.640 -0.004 0.000 0.194 31 D C 1.769 178.078 176.300 0.016 0.000 0.994 31 D CA 1.289 55.292 54.000 0.005 0.000 0.830 31 D CB -0.340 40.464 40.800 0.007 0.000 0.959 31 D HN 0.521 nan 8.370 nan 0.000 0.452 32 I N 0.269 120.851 120.570 0.020 0.000 2.226 32 I HA -0.277 3.891 4.170 -0.004 0.000 0.245 32 I C 2.392 178.533 176.117 0.039 0.000 1.100 32 I CA 0.648 61.968 61.300 0.033 0.000 1.374 32 I CB -0.116 37.901 38.000 0.029 0.000 1.057 32 I HN 0.080 nan 8.210 nan 0.000 0.413 33 C N 1.115 120.432 119.300 0.029 0.000 2.429 33 C HA -0.162 4.296 4.460 -0.004 0.000 0.277 33 C C 2.730 177.750 174.990 0.050 0.000 1.262 33 C CA 1.399 60.438 59.018 0.035 0.000 1.733 33 C CB -1.305 26.445 27.740 0.017 0.000 2.010 33 C HN 0.626 nan 8.230 nan 0.000 0.483 34 E N 0.821 121.037 120.200 0.027 0.000 2.107 34 E HA -0.147 4.200 4.350 -0.004 0.000 0.191 34 E C 2.038 178.662 176.600 0.039 0.000 0.982 34 E CA 1.423 57.840 56.400 0.029 0.000 0.809 34 E CB -0.538 29.154 29.700 -0.014 0.000 0.756 34 E HN 0.461 nan 8.360 nan 0.000 0.459 35 S N 0.549 116.256 115.700 0.013 0.000 2.370 35 S HA -0.139 4.329 4.470 -0.004 0.000 0.226 35 S C 1.968 176.582 174.600 0.023 0.000 1.033 35 S CA 1.106 59.290 58.200 -0.025 0.000 1.011 35 S CB -0.327 62.900 63.200 0.044 0.000 0.852 35 S HN 0.376 nan 8.310 nan 0.000 0.457 36 L N 0.875 122.155 121.223 0.096 0.000 2.046 36 L HA -0.113 4.225 4.340 -0.004 0.000 0.208 36 L C 2.736 179.660 176.870 0.090 0.000 1.077 36 L CA 1.851 56.765 54.840 0.123 0.000 0.747 36 L CB -0.646 41.469 42.059 0.092 0.000 0.896 36 L HN 0.538 nan 8.230 nan 0.000 0.432 37 H N 0.091 119.160 119.070 -0.001 0.000 2.319 37 H HA -0.205 4.348 4.556 -0.005 0.000 0.299 37 H C 1.601 176.911 175.328 -0.030 0.000 1.092 37 H CA 2.124 58.164 56.048 -0.014 0.000 1.302 37 H CB 0.161 29.908 29.762 -0.024 0.000 1.373 37 H HN 0.333 nan 8.280 nan 0.000 0.497 38 D N -0.415 119.964 120.400 -0.035 0.000 2.144 38 D HA -0.096 4.541 4.640 -0.004 0.000 0.199 38 D C 2.180 178.366 176.300 -0.190 0.000 0.984 38 D CA 1.137 55.055 54.000 -0.136 0.000 0.834 38 D CB -0.464 40.220 40.800 -0.193 0.000 0.955 38 D HN 0.630 nan 8.370 nan 0.000 0.465 39 H N -0.006 119.046 119.070 -0.029 0.000 2.395 39 H HA 0.113 4.665 4.556 -0.006 0.000 0.299 39 H C 2.056 177.357 175.328 -0.045 0.000 1.070 39 H CA 1.064 57.097 56.048 -0.026 0.000 1.356 39 H CB 0.157 29.914 29.762 -0.008 0.000 1.401 39 H HN 0.086 nan 8.280 nan 0.000 0.524 40 A N 0.794 123.633 122.820 0.031 0.000 1.908 40 A HA -0.258 4.060 4.320 -0.004 0.000 0.218 40 A C 1.956 179.511 177.584 -0.049 0.000 1.181 40 A CA 2.124 54.146 52.037 -0.025 0.000 0.627 40 A CB -0.499 18.450 19.000 -0.085 0.000 0.818 40 A HN 0.480 nan 8.150 nan 0.000 0.445 41 D N -0.805 119.501 120.400 -0.157 0.000 2.117 41 D HA -0.178 4.460 4.640 -0.004 0.000 0.198 41 D C 1.934 178.243 176.300 0.016 0.000 0.982 41 D CA 1.532 55.469 54.000 -0.104 0.000 0.828 41 D CB -0.125 40.536 40.800 -0.230 0.000 0.967 41 D HN 0.600 nan 8.370 nan 0.000 0.464 42 E N -0.122 120.079 120.200 0.003 0.000 2.051 42 E HA -0.165 4.182 4.350 -0.004 0.000 0.192 42 E C 2.248 178.861 176.600 0.023 0.000 0.991 42 E CA 0.844 57.255 56.400 0.020 0.000 0.799 42 E CB -0.433 29.293 29.700 0.044 0.000 0.748 42 E HN 0.325 nan 8.360 nan 0.000 0.449 43 L N 0.016 121.267 121.223 0.047 0.000 2.012 43 L HA -0.209 4.129 4.340 -0.004 0.000 0.210 43 L C 2.393 179.291 176.870 0.048 0.000 1.073 43 L CA 1.973 56.836 54.840 0.039 0.000 0.748 43 L CB -0.577 41.517 42.059 0.058 0.000 0.891 43 L HN 0.371 nan 8.230 nan 0.000 0.431 44 Y N 1.144 121.415 120.300 -0.048 0.000 2.081 44 Y HA -0.333 4.216 4.550 -0.002 0.000 0.280 44 Y C 2.803 178.660 175.900 -0.071 0.000 1.163 44 Y CA 2.037 60.106 58.100 -0.051 0.000 1.135 44 Y CB -0.401 38.029 38.460 -0.048 0.000 0.970 44 Y HN 0.107 nan 8.280 nan 0.000 0.498 45 R N -0.604 119.821 120.500 -0.125 0.000 2.081 45 R HA -0.149 4.189 4.340 -0.004 0.000 0.235 45 R C 2.699 178.854 176.300 -0.242 0.000 1.131 45 R CA 1.733 57.704 56.100 -0.215 0.000 0.960 45 R CB -0.596 29.653 30.300 -0.084 0.000 0.856 45 R HN 0.472 nan 8.270 nan 0.000 0.436 46 S N -0.451 115.138 115.700 -0.185 0.000 2.461 46 S HA -0.090 4.377 4.470 -0.004 0.000 0.228 46 S C 2.090 176.483 174.600 -0.346 0.000 1.005 46 S CA 0.755 58.833 58.200 -0.204 0.000 0.942 46 S CB -0.213 62.910 63.200 -0.128 0.000 0.776 46 S HN 0.371 nan 8.310 nan 0.000 0.514 47 C N 0.763 119.833 119.300 -0.383 0.000 2.476 47 C HA 0.228 4.686 4.460 -0.004 0.000 0.278 47 C C 2.455 177.051 174.990 -0.656 0.000 1.274 47 C CA 0.451 59.087 59.018 -0.636 0.000 1.713 47 C CB -1.493 26.080 27.740 -0.278 0.000 2.039 47 C HN 0.619 nan 8.230 nan 0.000 0.484 48 L N 1.219 122.140 121.223 -0.503 0.000 2.362 48 L HA 0.004 4.342 4.340 -0.004 0.000 0.219 48 L C 2.392 179.085 176.870 -0.295 0.000 1.134 48 L CA 1.721 56.315 54.840 -0.410 0.000 0.807 48 L CB -0.583 41.146 42.059 -0.549 0.000 0.927 48 L HN 0.302 nan 8.230 nan 0.000 0.447 49 A N -1.009 121.623 122.820 -0.313 0.000 1.903 49 A HA -0.101 4.216 4.320 -0.004 0.000 0.213 49 A C 2.368 179.821 177.584 -0.218 0.000 1.185 49 A CA 1.049 52.955 52.037 -0.220 0.000 0.628 49 A CB -0.304 18.584 19.000 -0.187 0.000 0.830 49 A HN 0.321 nan 8.150 nan 0.000 0.446 50 R N -1.607 118.666 120.500 -0.378 0.000 2.153 50 R HA 0.170 4.508 4.340 -0.004 0.000 0.218 50 R C -0.398 175.870 176.300 -0.053 0.000 1.072 50 R CA 0.620 56.536 56.100 -0.307 0.000 0.990 50 R CB -0.144 29.862 30.300 -0.490 0.000 0.889 50 R HN 0.472 nan 8.270 nan 0.000 0.452 51 F N 0.000 119.923 119.950 -0.045 0.000 0.000 51 F HA 0.000 4.524 4.527 -0.005 0.000 0.000 51 F CA 0.000 57.979 58.000 -0.035 0.000 0.000 51 F CB 0.000 38.982 39.000 -0.030 0.000 0.000 51 F HN 0.000 nan 8.300 nan 0.000 0.000