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 1g3j_1_D DATA FIRST_RESID 2 DATA SEQUENCE PQLNSGGGDE LGANDELIRF KDEXXXXXXX XXXXXXXXDL ADVKSSLVN 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.298 177.300 -0.003 0.000 1.155 2 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 2 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 3 Q N -0.514 119.284 119.800 -0.003 0.000 2.421 3 Q HA 0.764 5.104 4.340 0.000 0.000 0.280 3 Q C -0.542 175.455 176.000 -0.004 0.000 1.085 3 Q CA -0.409 55.392 55.803 -0.004 0.000 0.807 3 Q CB 1.461 30.197 28.738 -0.003 0.000 1.405 3 Q HN 0.653 nan 8.270 nan 0.000 0.419 4 L N 1.703 122.924 121.223 -0.005 0.000 2.456 4 L HA 0.397 4.737 4.340 0.000 0.000 0.272 4 L C 1.573 178.439 176.870 -0.006 0.000 1.189 4 L CA 1.796 56.633 54.840 -0.005 0.000 0.846 4 L CB 0.592 42.647 42.059 -0.005 0.000 1.111 4 L HN 1.086 nan 8.230 nan 0.000 0.475 5 N N 2.008 120.703 118.700 -0.008 0.000 2.258 5 N HA 0.310 5.050 4.740 0.000 0.000 0.183 5 N C 0.719 176.223 175.510 -0.010 0.000 1.029 5 N CA 1.143 54.188 53.050 -0.009 0.000 0.857 5 N CB -0.339 38.142 38.487 -0.010 0.000 1.008 5 N HN 0.868 nan 8.380 nan 0.000 0.433 6 S N -2.441 113.252 115.700 -0.011 0.000 2.810 6 S HA 0.764 5.234 4.470 0.000 0.000 0.315 6 S C 1.199 175.792 174.600 -0.011 0.000 1.138 6 S CA -0.119 58.073 58.200 -0.013 0.000 0.889 6 S CB 0.660 63.849 63.200 -0.017 0.000 1.236 6 S HN 1.826 nan 8.310 nan 0.000 0.548 7 G N -0.581 108.212 108.800 -0.011 0.000 2.566 7 G HA2 0.417 4.377 3.960 0.000 0.000 0.280 7 G HA3 0.417 4.377 3.960 0.000 0.000 0.280 7 G C 1.331 176.227 174.900 -0.007 0.000 1.225 7 G CA 0.937 46.032 45.100 -0.009 0.000 0.966 7 G HN 2.934 nan 8.290 nan 0.000 0.560 8 G N -2.277 106.520 108.800 -0.005 0.000 2.829 8 G HA2 0.558 4.518 3.960 0.000 0.000 0.628 8 G HA3 0.558 4.518 3.960 0.000 0.000 0.628 8 G C 0.987 175.885 174.900 -0.003 0.000 1.412 8 G CA 0.572 45.669 45.100 -0.004 0.000 0.864 8 G HN 3.052 nan 8.290 nan 0.000 0.544 9 G N -0.591 108.208 108.800 -0.002 0.000 2.340 9 G HA2 0.872 4.832 3.960 0.000 0.000 0.299 9 G HA3 0.872 4.832 3.960 0.000 0.000 0.299 9 G C -1.075 173.824 174.900 -0.001 0.000 1.291 9 G CA 1.001 46.100 45.100 -0.001 0.000 0.841 9 G HN 2.058 nan 8.290 nan 0.000 0.500 10 D N -2.762 117.638 120.400 -0.001 0.000 2.895 10 D HA 0.311 4.951 4.640 0.000 0.000 0.320 10 D C 1.071 177.371 176.300 -0.000 0.000 1.249 10 D CA -0.055 53.945 54.000 -0.000 0.000 0.997 10 D CB 0.031 40.831 40.800 -0.000 0.000 1.430 10 D HN 0.449 nan 8.370 nan 0.000 0.558 11 E N -0.032 120.168 120.200 0.000 0.000 2.396 11 E HA -0.106 4.244 4.350 0.000 0.000 0.200 11 E C 1.352 177.952 176.600 0.001 0.000 1.023 11 E CA 0.793 57.193 56.400 0.000 0.000 0.857 11 E CB -0.325 29.375 29.700 0.000 0.000 0.775 11 E HN 0.510 nan 8.360 nan 0.000 0.525 12 L N 0.187 121.410 121.223 0.001 0.000 2.667 12 L HA 0.318 4.658 4.340 0.000 0.000 0.232 12 L C 0.875 177.745 176.870 0.001 0.000 1.138 12 L CA 0.148 54.989 54.840 0.001 0.000 0.921 12 L CB 0.105 42.164 42.059 0.001 0.000 1.180 12 L HN 0.249 nan 8.230 nan 0.000 0.487 13 G N -0.029 108.771 108.800 0.001 0.000 2.462 13 G HA2 0.080 4.040 3.960 0.000 0.000 0.685 13 G HA3 0.080 4.040 3.960 0.000 0.000 0.685 13 G C -0.554 174.346 174.900 0.001 0.000 1.295 13 G CA -0.581 44.519 45.100 0.001 0.000 0.941 13 G HN 0.206 nan 8.290 nan 0.000 0.554 14 A N 0.200 123.021 122.820 0.001 0.000 2.425 14 A HA 0.588 4.908 4.320 0.000 0.000 0.242 14 A C 0.708 178.292 177.584 0.000 0.000 1.077 14 A CA 0.025 52.062 52.037 0.000 0.000 0.781 14 A CB 0.081 19.081 19.000 0.000 0.000 1.020 14 A HN 0.883 nan 8.150 nan 0.000 0.494 15 N N 1.330 120.029 118.700 -0.001 0.000 2.525 15 N HA 0.179 4.919 4.740 0.000 0.000 0.271 15 N C -0.706 174.803 175.510 -0.000 0.000 1.194 15 N CA -0.107 52.943 53.050 -0.001 0.000 0.964 15 N CB 0.499 38.985 38.487 -0.002 0.000 1.126 15 N HN 0.539 nan 8.380 nan 0.000 0.452 16 D N 1.258 121.658 120.400 0.001 0.000 2.372 16 D HA 0.226 4.866 4.640 0.000 0.000 0.243 16 D C -0.009 176.291 176.300 -0.001 0.000 1.121 16 D CA 0.502 54.504 54.000 0.003 0.000 0.898 16 D CB 0.850 41.654 40.800 0.005 0.000 1.202 16 D HN 0.364 nan 8.370 nan 0.000 0.428 17 E N 0.492 120.692 120.200 -0.001 0.000 2.343 17 E HA 0.355 4.705 4.350 0.000 0.000 0.278 17 E C -0.704 175.891 176.600 -0.010 0.000 0.910 17 E CA -0.699 55.696 56.400 -0.009 0.000 0.757 17 E CB 1.976 31.666 29.700 -0.017 0.000 1.218 17 E HN 0.195 nan 8.360 nan 0.000 0.435 18 L N 2.846 124.059 121.223 -0.017 0.000 2.375 18 L HA 0.465 4.805 4.340 0.000 0.000 0.271 18 L C -0.168 176.659 176.870 -0.072 0.000 1.107 18 L CA -0.489 54.339 54.840 -0.019 0.000 0.806 18 L CB 0.613 42.666 42.059 -0.010 0.000 1.146 18 L HN 0.382 nan 8.230 nan 0.000 0.447 19 I N 2.882 123.384 120.570 -0.114 0.000 2.339 19 I HA 0.284 4.454 4.170 0.000 0.000 0.290 19 I C 0.087 175.945 176.117 -0.431 0.000 0.994 19 I CA -0.491 60.605 61.300 -0.341 0.000 1.191 19 I CB 1.148 38.842 38.000 -0.511 0.000 1.343 19 I HN 0.515 nan 8.210 nan 0.000 0.458 20 R N 6.408 126.691 120.500 -0.361 0.000 2.891 20 R HA 0.299 4.639 4.340 0.000 0.000 0.248 20 R C -1.012 175.163 176.300 -0.209 0.000 1.439 20 R CA -0.352 55.622 56.100 -0.210 0.000 1.288 20 R CB -0.176 30.060 30.300 -0.106 0.000 1.212 20 R HN 0.373 nan 8.270 nan 0.000 0.605 21 F N 1.520 121.470 119.950 -0.000 0.000 2.495 21 F HA 0.184 4.711 4.527 -0.000 0.000 0.365 21 F C 1.384 177.184 175.800 -0.000 0.000 1.090 21 F CA 0.292 58.291 58.000 -0.000 0.000 1.235 21 F CB 0.715 39.715 39.000 -0.000 0.000 1.119 21 F HN 0.300 nan 8.300 nan 0.000 0.562 22 K N 2.144 122.644 120.400 0.167 0.000 3.262 22 K HA 0.266 4.586 4.320 0.000 0.000 0.166 22 K C -1.281 175.366 176.600 0.079 0.000 1.091 22 K CA -0.698 55.646 56.287 0.095 0.000 0.798 22 K CB 0.242 32.772 32.500 0.051 0.000 0.953 22 K HN 0.675 nan 8.250 nan 0.000 0.588 23 D N 0.929 121.382 120.400 0.089 0.000 2.396 23 D HA 0.167 4.807 4.640 0.000 0.000 0.225 23 D C 0.162 176.484 176.300 0.036 0.000 1.121 23 D CA -0.089 53.947 54.000 0.060 0.000 0.853 23 D CB 0.895 41.733 40.800 0.063 0.000 1.043 23 D HN 0.541 nan 8.370 nan 0.000 0.500 41 L N 0.978 122.201 121.223 -0.001 0.000 2.667 41 L HA 0.545 4.885 4.340 0.000 0.000 0.232 41 L C 2.885 179.754 176.870 -0.001 0.000 1.138 41 L CA 0.920 55.760 54.840 -0.001 0.000 0.921 41 L CB 0.696 42.755 42.059 -0.001 0.000 1.180 41 L HN 0.520 nan 8.230 nan 0.000 0.487 42 A N 0.365 123.184 122.820 -0.001 0.000 1.948 42 A HA -0.238 4.082 4.320 0.000 0.000 0.220 42 A C 1.873 179.457 177.584 -0.001 0.000 1.177 42 A CA 1.935 53.971 52.037 -0.001 0.000 0.636 42 A CB -0.273 18.727 19.000 -0.000 0.000 0.815 42 A HN 0.382 nan 8.150 nan 0.000 0.449 43 D N -0.271 120.129 120.400 -0.001 0.000 2.144 43 D HA -0.090 4.550 4.640 0.000 0.000 0.200 43 D C 2.089 178.389 176.300 -0.001 0.000 0.978 43 D CA 1.518 55.517 54.000 -0.001 0.000 0.833 43 D CB -0.261 40.538 40.800 -0.001 0.000 0.961 43 D HN 0.298 nan 8.370 nan 0.000 0.470 44 V N 1.475 121.388 119.914 -0.001 0.000 2.307 44 V HA -0.219 3.901 4.120 0.000 0.000 0.245 44 V C 2.360 178.453 176.094 -0.001 0.000 1.045 44 V CA 1.510 63.810 62.300 -0.001 0.000 1.024 44 V CB -0.399 31.423 31.823 -0.001 0.000 0.651 44 V HN 0.117 nan 8.190 nan 0.000 0.449 45 K N 0.949 121.348 120.400 -0.001 0.000 2.097 45 K HA -0.140 4.180 4.320 0.000 0.000 0.205 45 K C 2.467 179.066 176.600 -0.000 0.000 1.050 45 K CA 1.672 57.959 56.287 -0.000 0.000 0.938 45 K CB -0.334 32.166 32.500 -0.000 0.000 0.718 45 K HN 0.650 nan 8.250 nan 0.000 0.442 46 S N 0.776 116.475 115.700 -0.000 0.000 2.343 46 S HA -0.127 4.343 4.470 0.000 0.000 0.219 46 S C 2.175 176.774 174.600 -0.000 0.000 1.033 46 S CA 1.543 59.742 58.200 -0.000 0.000 1.014 46 S CB -0.463 62.737 63.200 -0.000 0.000 0.915 46 S HN 0.079 nan 8.310 nan 0.000 0.435 47 S N 2.106 117.805 115.700 -0.001 0.000 2.400 47 S HA 0.006 4.476 4.470 0.000 0.000 0.232 47 S C 1.721 176.321 174.600 -0.001 0.000 1.025 47 S CA 1.156 59.356 58.200 -0.001 0.000 0.993 47 S CB -0.688 62.511 63.200 -0.001 0.000 0.808 47 S HN 0.427 nan 8.310 nan 0.000 0.478 48 L N 2.120 123.343 121.223 -0.001 0.000 2.046 48 L HA -0.082 4.258 4.340 0.000 0.000 0.208 48 L C 2.251 179.120 176.870 -0.000 0.000 1.077 48 L CA 1.685 56.524 54.840 -0.000 0.000 0.747 48 L CB -0.573 41.485 42.059 -0.000 0.000 0.896 48 L HN 0.319 nan 8.230 nan 0.000 0.432 49 V N -2.803 117.111 119.914 -0.000 0.000 2.341 49 V HA 0.220 4.340 4.120 0.000 0.000 0.240 49 V C 1.530 177.624 176.094 -0.000 0.000 1.035 49 V CA 0.898 63.197 62.300 -0.000 0.000 1.033 49 V CB -2.081 29.742 31.823 -0.000 0.000 0.678 49 V HN 0.525 nan 8.190 nan 0.000 0.464 50 N N 0.000 118.700 118.700 -0.000 0.000 1.763 50 N HA 0.000 4.740 4.740 0.000 0.000 0.220 50 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 50 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 50 N HN 0.000 nan 8.380 nan 0.000 0.667