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 2qqd_1_A DATA FIRST_RESID 8 DATA SEQUENCE LHAYFKLPNT VSLVAGSSEG ETPLNAFDGA LLNAGIGNVA LIRIS 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.934 176.870 0.107 0.000 1.165 8 L CA 0.000 54.879 54.840 0.065 0.000 0.813 8 L CB 0.000 42.097 42.059 0.063 0.000 0.961 9 H N 1.639 120.717 119.070 0.013 0.000 2.970 9 H HA 0.592 5.148 4.556 -0.000 0.000 0.315 9 H C -0.440 174.902 175.328 0.023 0.000 0.992 9 H CA 0.018 56.077 56.048 0.018 0.000 1.363 9 H CB 1.910 31.682 29.762 0.017 0.000 1.532 9 H HN 0.166 nan 8.280 nan 0.000 0.514 10 A N 4.106 126.771 122.820 -0.258 0.000 2.566 10 A HA 0.341 4.661 4.320 -0.001 0.000 0.245 10 A C -0.405 177.118 177.584 -0.102 0.000 1.056 10 A CA 0.804 52.754 52.037 -0.146 0.000 0.757 10 A CB -0.978 17.941 19.000 -0.135 0.000 0.979 10 A HN 0.737 nan 8.150 nan 0.000 0.508 11 Y N 1.950 122.268 120.300 0.030 0.000 2.352 11 Y HA 0.558 5.108 4.550 -0.001 0.000 0.339 11 Y C -0.300 175.663 175.900 0.107 0.000 0.992 11 Y CA -1.612 56.550 58.100 0.103 0.000 1.100 11 Y CB 0.599 39.117 38.460 0.097 0.000 1.192 11 Y HN 0.993 nan 8.280 nan 0.000 0.458 12 F N 5.184 125.142 119.950 0.013 0.000 2.572 12 F HA 0.483 5.008 4.527 -0.003 0.000 0.370 12 F C 0.213 176.019 175.800 0.010 0.000 1.103 12 F CA -0.389 57.614 58.000 0.006 0.000 1.286 12 F CB 0.575 39.581 39.000 0.010 0.000 1.105 12 F HN 0.665 nan 8.300 nan 0.000 0.583 13 K N 4.915 124.783 120.400 -0.887 0.000 2.575 13 K HA 0.591 4.911 4.320 -0.001 0.000 0.279 13 K C -2.156 173.997 176.600 -0.745 0.000 0.969 13 K CA -1.151 54.674 56.287 -0.771 0.000 0.868 13 K CB 1.382 33.696 32.500 -0.310 0.000 1.457 13 K HN 0.461 nan 8.250 nan 0.000 0.426 14 L N 1.342 122.264 121.223 -0.503 0.000 2.439 14 L HA 0.465 4.804 4.340 -0.001 0.000 0.259 14 L C -2.142 174.637 176.870 -0.153 0.000 1.129 14 L CA -1.830 52.852 54.840 -0.264 0.000 0.803 14 L CB -0.314 41.646 42.059 -0.164 0.000 1.161 14 L HN 0.609 nan 8.230 nan 0.000 0.462 15 P HA 0.130 nan 4.420 nan 0.000 0.266 15 P C -0.608 176.660 177.300 -0.054 0.000 1.195 15 P CA 0.143 63.211 63.100 -0.054 0.000 0.768 15 P CB 0.350 32.035 31.700 -0.026 0.000 0.838 16 N N -1.267 117.405 118.700 -0.046 0.000 2.170 16 N HA 0.091 4.830 4.740 -0.001 0.000 0.222 16 N C -0.547 174.947 175.510 -0.027 0.000 1.218 16 N CA -0.324 52.702 53.050 -0.040 0.000 0.889 16 N CB 0.137 38.597 38.487 -0.045 0.000 1.083 16 N HN 0.377 nan 8.380 nan 0.000 0.520 17 T N -2.368 112.172 114.554 -0.022 0.000 2.900 17 T HA 0.741 5.091 4.350 -0.001 0.000 0.295 17 T C -1.093 173.600 174.700 -0.012 0.000 1.044 17 T CA -0.764 61.326 62.100 -0.016 0.000 0.995 17 T CB 2.022 70.882 68.868 -0.015 0.000 1.072 17 T HN -0.149 nan 8.240 nan 0.000 0.473 18 V N 1.981 121.889 119.914 -0.010 0.000 2.623 18 V HA 0.678 4.798 4.120 -0.001 0.000 0.304 18 V C -0.456 175.634 176.094 -0.006 0.000 1.054 18 V CA -0.762 61.534 62.300 -0.007 0.000 0.882 18 V CB 2.175 33.995 31.823 -0.005 0.000 1.002 18 V HN 1.132 nan 8.190 nan 0.000 0.424 19 S N 5.103 120.800 115.700 -0.006 0.000 2.500 19 S HA 0.717 5.187 4.470 -0.001 0.000 0.301 19 S C -0.687 173.909 174.600 -0.006 0.000 1.092 19 S CA -0.612 57.584 58.200 -0.007 0.000 1.030 19 S CB 1.575 64.770 63.200 -0.008 0.000 1.031 19 S HN 0.535 nan 8.310 nan 0.000 0.483 20 L N 3.627 124.846 121.223 -0.007 0.000 2.272 20 L HA 0.690 5.030 4.340 -0.001 0.000 0.289 20 L C -0.281 176.582 176.870 -0.010 0.000 1.032 20 L CA -0.750 54.086 54.840 -0.007 0.000 0.810 20 L CB 1.064 43.120 42.059 -0.005 0.000 1.205 20 L HN 0.499 nan 8.230 nan 0.000 0.422 21 V N 0.668 120.574 119.914 -0.013 0.000 3.040 21 V HA 1.043 5.163 4.120 -0.001 0.000 0.312 21 V C -0.592 175.489 176.094 -0.023 0.000 1.115 21 V CA -0.588 61.700 62.300 -0.020 0.000 0.998 21 V CB 1.905 33.712 31.823 -0.026 0.000 1.042 21 V HN 0.843 nan 8.190 nan 0.000 0.433 22 A N 0.981 123.785 122.820 -0.027 0.000 2.604 22 A HA 1.062 5.381 4.320 -0.001 0.000 0.295 22 A C -0.237 177.324 177.584 -0.037 0.000 1.067 22 A CA -0.077 51.943 52.037 -0.029 0.000 0.683 22 A CB 1.595 20.585 19.000 -0.017 0.000 1.281 22 A HN 2.473 nan 8.150 nan 0.000 0.407 23 G N -0.469 108.304 108.800 -0.045 0.000 2.576 23 G HA2 0.808 4.767 3.960 -0.001 0.000 0.290 23 G HA3 0.808 4.767 3.960 -0.001 0.000 0.290 23 G C -0.757 174.115 174.900 -0.046 0.000 1.442 23 G CA 0.337 45.407 45.100 -0.049 0.000 0.792 23 G HN 2.076 nan 8.290 nan 0.000 0.491 24 S N -1.582 114.096 115.700 -0.038 0.000 2.638 24 S HA 0.918 5.388 4.470 -0.001 0.000 0.274 24 S C -0.711 173.874 174.600 -0.025 0.000 1.157 24 S CA -0.024 58.160 58.200 -0.026 0.000 0.826 24 S CB 1.876 65.070 63.200 -0.011 0.000 1.139 24 S HN 2.185 nan 8.310 nan 0.000 0.474 25 S N -0.120 115.572 115.700 -0.013 0.000 2.622 25 S HA 0.412 4.882 4.470 -0.001 0.000 0.275 25 S C -1.956 172.646 174.600 0.005 0.000 1.112 25 S CA -0.615 57.579 58.200 -0.009 0.000 0.837 25 S CB 1.305 64.494 63.200 -0.020 0.000 1.082 25 S HN 0.756 nan 8.310 nan 0.000 0.456 26 E N 0.491 120.694 120.200 0.005 0.000 2.322 26 E HA 0.704 5.054 4.350 -0.001 0.000 0.257 26 E C 0.282 176.892 176.600 0.015 0.000 1.155 26 E CA -0.245 56.162 56.400 0.012 0.000 0.936 26 E CB 1.447 31.151 29.700 0.008 0.000 1.130 26 E HN 0.928 nan 8.360 nan 0.000 0.465 27 G N 0.232 109.044 108.800 0.020 0.000 2.616 27 G HA2 0.125 4.084 3.960 -0.001 0.000 0.294 27 G HA3 0.125 4.084 3.960 -0.001 0.000 0.294 27 G C 0.154 175.067 174.900 0.022 0.000 1.489 27 G CA -0.506 44.608 45.100 0.024 0.000 0.836 27 G HN 0.290 nan 8.290 nan 0.000 0.527 28 E N -0.426 119.786 120.200 0.020 0.000 2.153 28 E HA -0.048 4.301 4.350 -0.001 0.000 0.194 28 E C 1.416 178.027 176.600 0.018 0.000 0.988 28 E CA 1.763 58.172 56.400 0.016 0.000 0.811 28 E CB 0.007 29.716 29.700 0.014 0.000 0.746 28 E HN 0.684 nan 8.360 nan 0.000 0.466 29 T N -3.225 111.343 114.554 0.024 0.000 2.887 29 T HA 0.345 4.694 4.350 -0.001 0.000 0.292 29 T C -2.448 172.273 174.700 0.035 0.000 1.087 29 T CA -1.995 60.119 62.100 0.024 0.000 1.009 29 T CB 2.249 71.130 68.868 0.021 0.000 1.203 29 T HN -0.382 nan 8.240 nan 0.000 0.518 30 P HA -0.017 nan 4.420 nan 0.000 0.215 30 P C 1.619 178.964 177.300 0.073 0.000 1.153 30 P CA 0.334 63.459 63.100 0.041 0.000 0.853 30 P CB 0.019 31.726 31.700 0.013 0.000 0.788 31 L N -0.493 120.763 121.223 0.055 0.000 2.093 31 L HA -0.072 4.267 4.340 -0.001 0.000 0.208 31 L C 1.757 178.712 176.870 0.141 0.000 1.085 31 L CA 1.849 56.744 54.840 0.093 0.000 0.755 31 L CB -1.235 40.850 42.059 0.044 0.000 0.904 31 L HN -0.074 nan 8.230 nan 0.000 0.435 32 N N -0.306 118.447 118.700 0.088 0.000 2.244 32 N HA -0.089 4.651 4.740 -0.001 0.000 0.183 32 N C 1.757 177.311 175.510 0.073 0.000 1.016 32 N CA 1.276 54.368 53.050 0.071 0.000 0.866 32 N CB -0.081 38.432 38.487 0.043 0.000 0.980 32 N HN 0.479 nan 8.380 nan 0.000 0.430 33 A N 0.667 123.538 122.820 0.085 0.000 1.897 33 A HA -0.095 4.224 4.320 -0.001 0.000 0.215 33 A C 2.038 179.679 177.584 0.097 0.000 1.181 33 A CA 0.680 52.761 52.037 0.073 0.000 0.620 33 A CB -0.829 18.214 19.000 0.072 0.000 0.821 33 A HN 0.263 nan 8.150 nan 0.000 0.443 34 F N 1.295 121.245 119.950 0.000 0.000 2.102 34 F HA -0.194 4.334 4.527 0.001 0.000 0.298 34 F C 1.865 177.665 175.800 0.000 0.000 1.105 34 F CA 2.170 60.171 58.000 0.001 0.000 1.239 34 F CB -0.378 38.622 39.000 0.001 0.000 0.991 34 F HN 0.351 nan 8.300 nan 0.000 0.474 35 D N -0.254 120.185 120.400 0.066 0.000 2.123 35 D HA -0.133 4.507 4.640 -0.001 0.000 0.196 35 D C 2.464 178.708 176.300 -0.093 0.000 0.992 35 D CA 1.676 55.657 54.000 -0.032 0.000 0.833 35 D CB -0.861 39.973 40.800 0.056 0.000 0.954 35 D HN 0.351 nan 8.370 nan 0.000 0.455 36 G N -0.156 108.616 108.800 -0.048 0.000 2.432 36 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.219 36 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.219 36 G C 1.663 176.511 174.900 -0.087 0.000 1.135 36 G CA 1.063 46.133 45.100 -0.050 0.000 0.767 36 G HN 0.433 nan 8.290 nan 0.000 0.550 37 A N 0.401 123.142 122.820 -0.132 0.000 1.873 37 A HA 0.151 4.470 4.320 -0.001 0.000 0.215 37 A C 2.322 179.784 177.584 -0.204 0.000 1.186 37 A CA 1.245 53.190 52.037 -0.155 0.000 0.616 37 A CB -0.380 18.520 19.000 -0.168 0.000 0.823 37 A HN 0.270 nan 8.150 nan 0.000 0.442 38 L N -0.335 120.696 121.223 -0.320 0.000 2.046 38 L HA -0.134 4.205 4.340 -0.001 0.000 0.208 38 L C 2.478 179.258 176.870 -0.150 0.000 1.077 38 L CA 1.325 56.000 54.840 -0.274 0.000 0.747 38 L CB -0.707 41.146 42.059 -0.343 0.000 0.896 38 L HN 0.358 nan 8.230 nan 0.000 0.432 39 L N -0.599 120.551 121.223 -0.122 0.000 2.046 39 L HA -0.249 4.091 4.340 -0.001 0.000 0.208 39 L C 2.461 179.294 176.870 -0.062 0.000 1.077 39 L CA 1.483 56.279 54.840 -0.074 0.000 0.747 39 L CB -0.544 41.482 42.059 -0.055 0.000 0.896 39 L HN 0.483 nan 8.230 nan 0.000 0.432 40 N N 0.282 118.942 118.700 -0.067 0.000 2.244 40 N HA -0.153 4.587 4.740 -0.001 0.000 0.183 40 N C 1.639 177.118 175.510 -0.052 0.000 1.016 40 N CA 1.261 54.280 53.050 -0.052 0.000 0.866 40 N CB 0.217 38.675 38.487 -0.049 0.000 0.980 40 N HN 0.316 nan 8.380 nan 0.000 0.430 41 A N -0.196 122.583 122.820 -0.069 0.000 2.167 41 A HA 0.272 4.591 4.320 -0.001 0.000 0.214 41 A C 1.508 179.062 177.584 -0.050 0.000 1.151 41 A CA 1.141 53.141 52.037 -0.061 0.000 0.735 41 A CB -0.368 18.585 19.000 -0.079 0.000 0.802 41 A HN 0.468 nan 8.150 nan 0.000 0.467 42 G N -0.572 108.198 108.800 -0.051 0.000 2.159 42 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.227 42 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.227 42 G C 0.443 175.320 174.900 -0.039 0.000 0.986 42 G CA 0.240 45.317 45.100 -0.039 0.000 0.651 42 G HN 1.280 nan 8.290 nan 0.000 0.523 43 I N -2.536 118.003 120.570 -0.052 0.000 3.424 43 I HA 0.609 4.778 4.170 -0.001 0.000 0.339 43 I C 1.291 177.375 176.117 -0.055 0.000 1.549 43 I CA 0.072 61.344 61.300 -0.046 0.000 1.049 43 I CB 0.318 38.292 38.000 -0.044 0.000 1.439 43 I HN 0.016 nan 8.210 nan 0.000 0.500 44 G N 1.422 110.189 108.800 -0.055 0.000 2.650 44 G HA2 -0.025 3.934 3.960 -0.001 0.000 0.214 44 G HA3 -0.025 3.934 3.960 -0.001 0.000 0.214 44 G C 0.685 175.568 174.900 -0.028 0.000 1.136 44 G CA 0.104 45.171 45.100 -0.054 0.000 0.789 44 G HN 0.444 nan 8.290 nan 0.000 0.536 45 N N 0.381 119.069 118.700 -0.019 0.000 2.467 45 N HA 0.223 4.962 4.740 -0.001 0.000 0.278 45 N C -0.445 175.063 175.510 -0.003 0.000 1.306 45 N CA 0.024 53.069 53.050 -0.008 0.000 0.905 45 N CB 1.720 40.202 38.487 -0.008 0.000 1.236 45 N HN 0.248 nan 8.380 nan 0.000 0.509 46 V N -3.223 116.690 119.914 -0.001 0.000 3.130 46 V HA 0.926 5.046 4.120 -0.001 0.000 0.310 46 V C -0.503 175.601 176.094 0.016 0.000 1.158 46 V CA -1.394 60.909 62.300 0.006 0.000 1.029 46 V CB 1.639 33.463 31.823 0.003 0.000 1.057 46 V HN 0.037 nan 8.190 nan 0.000 0.436 47 A N 3.026 125.859 122.820 0.022 0.000 2.276 47 A HA 0.813 5.132 4.320 -0.001 0.000 0.316 47 A C -0.378 177.228 177.584 0.038 0.000 1.229 47 A CA -0.643 51.415 52.037 0.034 0.000 0.851 47 A CB 0.280 19.297 19.000 0.030 0.000 1.165 47 A HN 0.934 nan 8.150 nan 0.000 0.513 48 L N 3.093 124.349 121.223 0.056 0.000 2.326 48 L HA 0.416 4.755 4.340 -0.001 0.000 0.278 48 L C -0.424 176.478 176.870 0.054 0.000 1.092 48 L CA -0.130 54.744 54.840 0.058 0.000 0.810 48 L CB 1.055 43.166 42.059 0.087 0.000 1.153 48 L HN 0.567 nan 8.230 nan 0.000 0.439 49 I N 3.800 124.395 120.570 0.042 0.000 2.371 49 I HA 0.275 4.444 4.170 -0.001 0.000 0.282 49 I C 0.353 176.492 176.117 0.036 0.000 1.031 49 I CA -0.476 60.845 61.300 0.035 0.000 1.180 49 I CB 1.200 39.217 38.000 0.028 0.000 1.336 49 I HN 0.602 nan 8.210 nan 0.000 0.467 50 R N 7.556 128.079 120.500 0.038 0.000 2.449 50 R HA 0.311 4.650 4.340 -0.001 0.000 0.296 50 R C -0.387 175.929 176.300 0.027 0.000 1.047 50 R CA -0.056 56.067 56.100 0.038 0.000 1.018 50 R CB 0.454 30.774 30.300 0.035 0.000 0.962 50 R HN 0.673 nan 8.270 nan 0.000 0.428 51 I N 1.078 121.664 120.570 0.027 0.000 2.607 51 I HA 0.578 4.748 4.170 -0.001 0.000 0.305 51 I C -0.509 175.620 176.117 0.020 0.000 0.995 51 I CA -0.750 60.563 61.300 0.022 0.000 1.148 51 I CB 2.236 40.249 38.000 0.022 0.000 1.323 51 I HN 0.667 nan 8.210 nan 0.000 0.461 52 S N 0.000 115.710 115.700 0.017 0.000 2.498 52 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 52 S CA 0.000 58.208 58.200 0.014 0.000 1.107 52 S CB 0.000 63.207 63.200 0.011 0.000 0.593 52 S HN 0.000 nan 8.310 nan 0.000 0.517