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 1occ_1_K DATA FIRST_RESID 6 DATA SEQUENCE APDFHDKYGN AVLASGATFC VAVWVYMATQ IGIEWNPSPV GRVTPKEWR 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.559 177.584 -0.042 0.000 1.274 6 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 6 A CB 0.000 18.986 19.000 -0.024 0.000 0.831 7 P HA 0.272 nan 4.420 nan 0.000 0.261 7 P C -0.271 176.969 177.300 -0.100 0.000 1.165 7 P CA 0.633 63.685 63.100 -0.081 0.000 0.759 7 P CB 0.496 32.134 31.700 -0.105 0.000 0.772 8 D N 1.122 121.460 120.400 -0.104 0.000 2.388 8 D HA 0.052 4.692 4.640 -0.000 0.000 0.254 8 D C 0.818 177.022 176.300 -0.159 0.000 1.111 8 D CA -0.749 53.179 54.000 -0.120 0.000 0.993 8 D CB 0.115 40.824 40.800 -0.152 0.000 1.118 8 D HN 0.245 nan 8.370 nan 0.000 0.502 9 F N 0.317 120.100 119.950 -0.279 0.000 2.111 9 F HA -0.321 4.206 4.527 -0.000 0.000 0.300 9 F C 1.847 177.584 175.800 -0.106 0.000 1.088 9 F CA 2.085 59.984 58.000 -0.169 0.000 1.243 9 F CB -0.363 38.610 39.000 -0.045 0.000 0.996 9 F HN 0.494 nan 8.300 nan 0.000 0.483 10 H N -1.433 117.785 119.070 0.245 0.000 2.395 10 H HA -0.113 4.443 4.556 -0.000 0.000 0.299 10 H C 1.828 177.135 175.328 -0.035 0.000 1.070 10 H CA 0.698 56.839 56.048 0.154 0.000 1.356 10 H CB -0.243 29.622 29.762 0.173 0.000 1.401 10 H HN 0.240 nan 8.280 nan 0.000 0.524 11 D N 1.127 121.521 120.400 -0.010 0.000 2.123 11 D HA -0.144 4.496 4.640 -0.000 0.000 0.196 11 D C 2.051 178.256 176.300 -0.157 0.000 0.992 11 D CA 1.490 55.451 54.000 -0.066 0.000 0.833 11 D CB -0.021 40.728 40.800 -0.084 0.000 0.954 11 D HN 0.611 nan 8.370 nan 0.000 0.455 12 K N -0.447 119.738 120.400 -0.359 0.000 2.067 12 K HA -0.067 4.253 4.320 -0.000 0.000 0.203 12 K C 1.790 178.129 176.600 -0.436 0.000 1.048 12 K CA 0.818 56.798 56.287 -0.512 0.000 0.954 12 K CB -0.389 31.589 32.500 -0.869 0.000 0.737 12 K HN 0.142 nan 8.250 nan 0.000 0.444 13 Y N 1.590 121.738 120.300 -0.254 0.000 2.476 13 Y HA 0.280 4.830 4.550 -0.000 0.000 0.283 13 Y C 2.636 178.489 175.900 -0.079 0.000 1.109 13 Y CA -0.264 57.681 58.100 -0.258 0.000 1.246 13 Y CB -1.034 37.050 38.460 -0.626 0.000 1.068 13 Y HN 0.194 nan 8.280 nan 0.000 0.552 14 G N 1.337 110.207 108.800 0.117 0.000 2.703 14 G HA2 -0.435 3.525 3.960 -0.000 0.000 0.222 14 G HA3 -0.435 3.525 3.960 -0.000 0.000 0.222 14 G C 1.425 176.380 174.900 0.093 0.000 1.183 14 G CA 2.024 47.206 45.100 0.137 0.000 0.775 14 G HN 0.434 nan 8.290 nan 0.000 0.615 15 N N 1.032 119.768 118.700 0.061 0.000 2.188 15 N HA 0.139 4.879 4.740 -0.000 0.000 0.184 15 N C 2.450 177.994 175.510 0.056 0.000 1.018 15 N CA 1.293 54.373 53.050 0.048 0.000 0.858 15 N CB -0.308 38.198 38.487 0.030 0.000 0.989 15 N HN 0.423 nan 8.380 nan 0.000 0.426 16 A N 0.703 123.563 122.820 0.067 0.000 1.851 16 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 16 A C 2.356 179.977 177.584 0.062 0.000 1.195 16 A CA 1.525 53.599 52.037 0.061 0.000 0.622 16 A CB -1.076 17.967 19.000 0.071 0.000 0.831 16 A HN 0.090 nan 8.150 nan 0.000 0.444 17 V N -0.136 119.830 119.914 0.086 0.000 2.233 17 V HA -0.275 3.845 4.120 -0.000 0.000 0.247 17 V C 2.498 178.643 176.094 0.084 0.000 1.050 17 V CA 2.122 64.479 62.300 0.095 0.000 1.010 17 V CB -1.013 30.905 31.823 0.158 0.000 0.637 17 V HN 0.583 nan 8.190 nan 0.000 0.444 18 L N 0.647 121.918 121.223 0.079 0.000 1.997 18 L HA -0.230 4.110 4.340 -0.000 0.000 0.216 18 L C 2.415 179.321 176.870 0.059 0.000 1.074 18 L CA 2.693 57.570 54.840 0.062 0.000 0.763 18 L CB -1.143 40.946 42.059 0.049 0.000 0.890 18 L HN 0.272 nan 8.230 nan 0.000 0.434 19 A N -1.063 121.790 122.820 0.055 0.000 1.832 19 A HA -0.209 4.111 4.320 -0.000 0.000 0.214 19 A C 2.438 180.061 177.584 0.066 0.000 1.200 19 A CA 2.552 54.620 52.037 0.052 0.000 0.610 19 A CB -1.361 17.664 19.000 0.043 0.000 0.842 19 A HN 0.666 nan 8.150 nan 0.000 0.444 20 S N -0.206 115.531 115.700 0.063 0.000 2.370 20 S HA -0.056 4.414 4.470 -0.000 0.000 0.226 20 S C 2.037 176.708 174.600 0.118 0.000 1.033 20 S CA 1.581 59.824 58.200 0.071 0.000 1.011 20 S CB -1.328 61.894 63.200 0.036 0.000 0.852 20 S HN 0.776 nan 8.310 nan 0.000 0.457 21 G N 1.696 110.564 108.800 0.114 0.000 2.421 21 G HA2 0.069 4.029 3.960 -0.000 0.000 0.216 21 G HA3 0.069 4.029 3.960 -0.000 0.000 0.216 21 G C 1.729 176.736 174.900 0.179 0.000 1.171 21 G CA 0.901 46.101 45.100 0.167 0.000 0.775 21 G HN 0.818 nan 8.290 nan 0.000 0.543 22 A N -0.059 122.829 122.820 0.112 0.000 1.978 22 A HA -0.019 4.301 4.320 -0.000 0.000 0.220 22 A C 2.491 180.129 177.584 0.089 0.000 1.170 22 A CA 2.489 54.574 52.037 0.080 0.000 0.636 22 A CB -0.768 18.262 19.000 0.051 0.000 0.810 22 A HN 0.328 nan 8.150 nan 0.000 0.448 23 T N -1.140 113.483 114.554 0.116 0.000 2.770 23 T HA -0.034 4.316 4.350 -0.000 0.000 0.258 23 T C 1.599 176.399 174.700 0.167 0.000 1.039 23 T CA 1.320 63.490 62.100 0.118 0.000 1.143 23 T CB -0.384 68.548 68.868 0.107 0.000 0.866 23 T HN 0.510 nan 8.240 nan 0.000 0.428 24 F N 1.773 121.754 119.950 0.052 0.000 2.091 24 F HA -0.218 4.309 4.527 0.000 0.000 0.299 24 F C 2.609 178.471 175.800 0.103 0.000 1.103 24 F CA 1.173 59.209 58.000 0.061 0.000 1.228 24 F CB -1.159 37.871 39.000 0.051 0.000 0.984 24 F HN 0.291 nan 8.300 nan 0.000 0.477 25 C N -0.199 119.069 119.300 -0.054 0.000 2.386 25 C HA -0.206 4.254 4.460 -0.000 0.000 0.279 25 C C 2.898 177.885 174.990 -0.005 0.000 1.208 25 C CA 1.977 60.930 59.018 -0.108 0.000 1.747 25 C CB -1.602 26.149 27.740 0.018 0.000 2.046 25 C HN 0.512 nan 8.230 nan 0.000 0.453 26 V N 1.604 121.530 119.914 0.019 0.000 2.568 26 V HA -0.053 4.067 4.120 -0.000 0.000 0.253 26 V C 2.571 178.706 176.094 0.069 0.000 1.072 26 V CA 2.600 64.926 62.300 0.044 0.000 1.084 26 V CB -0.992 30.846 31.823 0.025 0.000 0.676 26 V HN 0.731 nan 8.190 nan 0.000 0.469 27 A N -0.336 122.507 122.820 0.038 0.000 1.832 27 A HA -0.112 4.208 4.320 -0.000 0.000 0.214 27 A C 2.297 179.904 177.584 0.037 0.000 1.200 27 A CA 2.128 54.194 52.037 0.048 0.000 0.610 27 A CB -0.916 18.120 19.000 0.059 0.000 0.842 27 A HN 0.451 nan 8.150 nan 0.000 0.444 28 V N -2.236 117.623 119.914 -0.092 0.000 2.392 28 V HA -0.289 3.831 4.120 -0.000 0.000 0.249 28 V C 2.275 178.354 176.094 -0.025 0.000 1.059 28 V CA 1.825 64.042 62.300 -0.139 0.000 1.051 28 V CB -1.182 30.402 31.823 -0.397 0.000 0.658 28 V HN 0.738 nan 8.190 nan 0.000 0.455 29 W N -0.310 120.945 121.300 -0.075 0.000 2.381 29 W HA -0.062 4.598 4.660 -0.000 0.000 0.301 29 W C 2.497 179.046 176.519 0.051 0.000 1.205 29 W CA 1.300 58.643 57.345 -0.003 0.000 1.285 29 W CB -0.763 28.678 29.460 -0.032 0.000 1.133 29 W HN -0.040 nan 8.180 nan 0.000 0.521 30 V N -0.236 119.823 119.914 0.242 0.000 2.407 30 V HA -0.345 3.775 4.120 -0.000 0.000 0.248 30 V C 1.850 178.039 176.094 0.159 0.000 1.055 30 V CA 2.084 64.481 62.300 0.162 0.000 1.049 30 V CB -1.065 30.827 31.823 0.114 0.000 0.662 30 V HN 0.271 nan 8.190 nan 0.000 0.455 31 Y N 0.041 120.365 120.300 0.039 0.000 2.070 31 Y HA -0.284 4.266 4.550 0.000 0.000 0.279 31 Y C 2.610 178.523 175.900 0.021 0.000 1.134 31 Y CA 2.470 60.582 58.100 0.020 0.000 1.113 31 Y CB -0.331 38.127 38.460 -0.005 0.000 0.981 31 Y HN 0.159 nan 8.280 nan 0.000 0.487 32 M N 0.311 120.062 119.600 0.252 0.000 2.106 32 M HA -0.250 4.230 4.480 -0.000 0.000 0.259 32 M C 2.101 178.455 176.300 0.089 0.000 1.068 32 M CA 2.368 57.724 55.300 0.094 0.000 1.100 32 M CB -0.581 31.988 32.600 -0.051 0.000 1.351 32 M HN 0.470 nan 8.290 nan 0.000 0.404 33 A N -0.616 122.320 122.820 0.193 0.000 2.121 33 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 33 A C 1.961 179.720 177.584 0.290 0.000 1.154 33 A CA 2.177 54.432 52.037 0.364 0.000 0.679 33 A CB -0.712 18.440 19.000 0.252 0.000 0.795 33 A HN 0.778 nan 8.150 nan 0.000 0.458 34 T N -6.066 108.536 114.554 0.080 0.000 3.177 34 T HA 0.044 4.394 4.350 -0.000 0.000 0.262 34 T C 1.389 176.016 174.700 -0.121 0.000 0.959 34 T CA 0.275 62.385 62.100 0.016 0.000 0.996 34 T CB -0.221 68.642 68.868 -0.007 0.000 1.185 34 T HN 0.128 nan 8.240 nan 0.000 0.486 35 Q N 1.909 121.504 119.800 -0.342 0.000 2.515 35 Q HA 0.316 4.656 4.340 -0.000 0.000 0.212 35 Q C 1.110 176.840 176.000 -0.451 0.000 0.970 35 Q CA 0.273 55.749 55.803 -0.544 0.000 0.941 35 Q CB -0.515 27.523 28.738 -1.167 0.000 0.998 35 Q HN 0.822 nan 8.270 nan 0.000 0.518 36 I N -5.912 114.489 120.570 -0.283 0.000 3.522 36 I HA 0.657 4.827 4.170 -0.000 0.000 0.292 36 I C 0.800 176.860 176.117 -0.095 0.000 1.147 36 I CA -1.340 59.865 61.300 -0.159 0.000 1.032 36 I CB 1.067 39.000 38.000 -0.113 0.000 1.337 36 I HN -0.234 nan 8.210 nan 0.000 0.496 37 G N 1.903 110.653 108.800 -0.083 0.000 3.562 37 G HA2 0.365 4.325 3.960 -0.000 0.000 0.279 37 G HA3 0.365 4.325 3.960 -0.000 0.000 0.279 37 G C 0.253 175.081 174.900 -0.121 0.000 1.314 37 G CA -0.210 44.842 45.100 -0.080 0.000 1.189 37 G HN 0.382 nan 8.290 nan 0.000 0.562 38 I N 0.742 121.212 120.570 -0.167 0.000 2.598 38 I HA 0.053 4.223 4.170 -0.000 0.000 0.284 38 I C 0.107 175.986 176.117 -0.396 0.000 1.140 38 I CA -0.004 61.079 61.300 -0.363 0.000 1.420 38 I CB 1.050 38.707 38.000 -0.571 0.000 1.387 38 I HN -0.016 nan 8.210 nan 0.000 0.553 39 E N 6.356 126.331 120.200 -0.376 0.000 1.993 39 E HA 0.063 4.413 4.350 -0.000 0.000 0.271 39 E C -0.067 176.380 176.600 -0.255 0.000 1.008 39 E CA -0.125 56.142 56.400 -0.222 0.000 0.814 39 E CB 0.627 30.254 29.700 -0.122 0.000 1.098 39 E HN 0.508 nan 8.360 nan 0.000 0.407 40 W N 2.083 123.381 121.300 -0.004 0.000 2.584 40 W HA 0.041 4.701 4.660 0.000 0.000 0.264 40 W C 1.047 177.566 176.519 -0.001 0.000 1.264 40 W CA -0.020 57.326 57.345 0.002 0.000 1.306 40 W CB 0.008 29.471 29.460 0.005 0.000 1.110 40 W HN 0.594 nan 8.180 nan 0.000 0.606 41 N N 1.247 120.055 118.700 0.180 0.000 2.688 41 N HA -0.146 4.594 4.740 -0.000 0.000 0.258 41 N C -2.255 173.319 175.510 0.106 0.000 1.016 41 N CA -0.327 52.785 53.050 0.104 0.000 0.747 41 N CB -0.341 38.178 38.487 0.053 0.000 0.895 41 N HN -0.022 nan 8.380 nan 0.000 0.543 42 P HA 0.026 nan 4.420 nan 0.000 0.272 42 P C -0.121 177.206 177.300 0.045 0.000 1.240 42 P CA -0.216 62.928 63.100 0.074 0.000 0.791 42 P CB 0.744 32.479 31.700 0.058 0.000 0.978 43 S N 1.551 117.269 115.700 0.029 0.000 2.537 43 S HA 0.070 4.540 4.470 -0.000 0.000 0.286 43 S C -0.917 173.693 174.600 0.016 0.000 1.299 43 S CA -1.074 57.137 58.200 0.019 0.000 1.067 43 S CB -0.218 62.989 63.200 0.012 0.000 0.864 43 S HN 0.342 nan 8.310 nan 0.000 0.494 44 P HA -0.045 nan 4.420 nan 0.000 0.223 44 P C 0.740 178.046 177.300 0.010 0.000 1.151 44 P CA 0.352 63.460 63.100 0.013 0.000 0.787 44 P CB -0.156 31.549 31.700 0.009 0.000 0.788 45 V N 1.106 121.025 119.914 0.008 0.000 2.506 45 V HA 0.243 4.363 4.120 -0.000 0.000 0.296 45 V C 1.471 177.568 176.094 0.006 0.000 1.004 45 V CA 1.525 63.829 62.300 0.007 0.000 1.150 45 V CB -0.834 30.992 31.823 0.005 0.000 0.911 45 V HN 0.603 nan 8.190 nan 0.000 0.476 46 G N 5.556 114.360 108.800 0.007 0.000 2.268 46 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.240 46 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.240 46 G C 0.996 175.900 174.900 0.007 0.000 1.010 46 G CA 0.966 46.069 45.100 0.006 0.000 0.618 46 G HN 1.260 nan 8.290 nan 0.000 0.516 47 R N -0.412 120.093 120.500 0.009 0.000 2.221 47 R HA 0.615 4.955 4.340 -0.000 0.000 0.195 47 R C 0.586 176.894 176.300 0.013 0.000 0.956 47 R CA 0.539 56.646 56.100 0.010 0.000 1.064 47 R CB 0.359 30.665 30.300 0.011 0.000 1.049 47 R HN 0.380 nan 8.270 nan 0.000 0.534 48 V N 2.343 122.265 119.914 0.014 0.000 2.472 48 V HA 0.305 4.425 4.120 -0.000 0.000 0.290 48 V C -0.607 175.498 176.094 0.019 0.000 1.037 48 V CA -0.529 61.781 62.300 0.017 0.000 0.908 48 V CB 1.950 33.783 31.823 0.017 0.000 0.985 48 V HN 0.334 nan 8.190 nan 0.000 0.454 49 T N 6.760 121.326 114.554 0.021 0.000 2.753 49 T HA 0.381 4.731 4.350 -0.000 0.000 0.297 49 T C -2.296 172.423 174.700 0.032 0.000 0.981 49 T CA -0.946 61.168 62.100 0.024 0.000 0.956 49 T CB 0.802 69.683 68.868 0.021 0.000 0.936 49 T HN 0.597 nan 8.240 nan 0.000 0.463 50 P HA 0.183 nan 4.420 nan 0.000 0.267 50 P C -0.415 176.926 177.300 0.068 0.000 1.209 50 P CA -0.241 62.892 63.100 0.056 0.000 0.763 50 P CB 0.832 32.569 31.700 0.061 0.000 0.816 51 K N 2.040 122.491 120.400 0.085 0.000 2.123 51 K HA 0.232 4.552 4.320 -0.000 0.000 0.259 51 K C 0.131 176.814 176.600 0.138 0.000 0.960 51 K CA -0.841 55.498 56.287 0.086 0.000 0.872 51 K CB 1.396 33.940 32.500 0.072 0.000 1.079 51 K HN 0.389 nan 8.250 nan 0.000 0.440 52 E N 2.549 122.799 120.200 0.082 0.000 2.414 52 E HA -0.085 4.265 4.350 -0.000 0.000 0.263 52 E C 0.074 176.716 176.600 0.070 0.000 1.000 52 E CA 0.253 56.672 56.400 0.032 0.000 0.914 52 E CB 0.341 30.001 29.700 -0.065 0.000 0.948 52 E HN 0.585 nan 8.360 nan 0.000 0.444 53 W N 4.993 126.294 121.300 0.001 0.000 3.008 53 W HA 0.411 5.071 4.660 -0.000 0.000 0.355 53 W C 0.047 176.567 176.519 0.001 0.000 1.095 53 W CA -0.476 56.870 57.345 0.001 0.000 1.738 53 W CB -0.555 28.906 29.460 0.001 0.000 1.091 53 W HN 0.639 nan 8.180 nan 0.000 0.574 54 R N 0.000 120.134 120.500 -0.609 0.000 2.786 54 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 54 R CA 0.000 55.777 56.100 -0.538 0.000 0.921 54 R CB 0.000 30.174 30.300 -0.210 0.000 0.687 54 R HN 0.000 nan 8.270 nan 0.000 0.535