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 1apo_1_A DATA FIRST_RESID 45 DATA SEQUENCE KDGDQcEGHP cLNQGHcKDG IGDYTcTCAE GFEGKNCEFS TR 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 45 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 45 K C 0.000 176.600 176.600 -0.000 0.000 0.988 45 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 45 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 46 D N 1.400 121.801 120.400 0.000 0.000 2.716 46 D HA 0.173 4.814 4.640 0.001 0.000 0.273 46 D C -0.507 175.795 176.300 0.003 0.000 1.024 46 D CA 0.439 54.440 54.000 0.002 0.000 0.944 46 D CB 1.631 42.432 40.800 0.002 0.000 1.186 46 D HN 0.411 8.781 8.370 0.000 0.000 0.485 47 G N 1.692 110.495 108.800 0.005 0.000 2.167 47 G HA2 0.040 4.005 3.960 0.009 0.000 0.300 47 G HA3 0.040 4.008 3.960 0.013 0.000 0.300 47 G C -1.494 173.413 174.900 0.012 0.000 1.842 47 G CA 0.386 45.492 45.100 0.010 0.000 1.035 47 G HN -0.365 7.927 8.290 0.003 0.000 0.489 48 D N 3.355 123.758 120.400 0.004 0.000 2.389 48 D HA -0.117 4.581 4.640 0.005 -0.054 0.206 48 D C 0.327 176.628 176.300 0.002 0.000 1.055 48 D CA -0.460 53.539 54.000 -0.003 0.000 0.856 48 D CB 0.572 41.358 40.800 -0.023 0.000 0.957 48 D HN -0.171 8.198 8.370 -0.001 0.000 0.509 49 Q N -4.657 115.156 119.800 0.022 0.000 2.296 49 Q HA -0.310 4.082 4.340 0.086 0.000 0.221 49 Q C -0.801 175.149 176.000 -0.084 0.000 0.802 49 Q CA 1.495 57.346 55.803 0.081 0.000 1.355 49 Q CB -1.732 27.139 28.738 0.220 0.000 1.820 49 Q HN 0.428 8.666 8.270 0.021 0.045 0.594 50 c N -1.937 116.571 118.600 -0.153 0.000 2.881 50 c HA 0.003 4.253 4.570 -0.534 0.000 0.290 50 c C -0.970 172.956 174.090 -0.273 0.000 1.362 50 c CA -1.118 55.029 56.329 -0.303 0.000 1.757 50 c CB -0.808 41.578 42.510 -0.207 0.000 2.265 50 c HN -0.602 7.611 8.230 -0.089 -0.036 0.600 51 E N 1.345 121.423 120.200 -0.203 0.000 2.373 51 E HA -0.172 4.040 4.350 -0.230 0.000 0.267 51 E C 0.135 176.540 176.600 -0.325 0.000 1.032 51 E CA 1.216 57.484 56.400 -0.220 0.000 0.889 51 E CB 0.514 30.143 29.700 -0.118 0.000 0.984 51 E HN -0.333 7.868 8.360 -0.143 0.073 0.425 52 G N 3.994 112.485 108.800 -0.515 0.000 2.291 52 G HA2 -0.322 3.359 3.960 -0.464 0.000 0.271 52 G HA3 -0.322 3.484 3.960 -0.256 0.000 0.271 52 G C -1.005 173.505 174.900 -0.650 0.000 1.099 52 G CA 0.064 44.854 45.100 -0.517 0.000 0.919 52 G HN 0.341 8.306 8.290 -0.543 0.000 0.496 53 H N -1.786 117.231 119.070 -0.090 0.000 1.510 53 H HA -0.348 4.132 4.556 -0.128 0.000 0.310 53 H C -1.578 173.686 175.328 -0.107 0.000 0.723 53 H CA -0.483 55.502 56.048 -0.104 0.000 1.075 53 H CB -1.167 28.550 29.762 -0.076 0.000 1.401 53 H HN 0.023 6.689 8.280 -2.689 0.000 0.220 54 P HA 0.042 4.449 4.420 -0.083 -0.037 0.218 54 P C -1.076 176.186 177.300 -0.063 0.000 1.147 54 P CA 0.283 63.294 63.100 -0.149 0.000 0.863 54 P CB 1.302 32.823 31.700 -0.298 0.000 0.812 55 c N -1.811 116.731 118.600 -0.095 0.000 2.604 55 c HA -0.084 4.499 4.570 0.022 0.000 0.396 55 c C 0.206 174.277 174.090 -0.033 0.000 1.282 55 c CA 0.613 56.929 56.329 -0.021 0.000 2.292 55 c CB -0.055 42.450 42.510 -0.008 0.000 2.633 55 c HN -0.217 7.900 8.230 -0.190 0.000 0.620 56 L N 1.612 122.815 121.223 -0.033 0.000 2.376 56 L HA 0.218 4.527 4.340 -0.051 0.000 0.267 56 L C -0.067 176.720 176.870 -0.137 0.000 1.035 56 L CA -0.711 54.095 54.840 -0.058 0.000 0.800 56 L CB 1.870 43.912 42.059 -0.028 0.000 1.290 56 L HN 0.381 8.492 8.230 -0.019 0.108 0.462 57 N N -0.754 117.831 118.700 -0.192 0.000 2.667 57 N HA -0.365 4.147 4.740 -0.380 0.000 0.263 57 N C -0.313 174.917 175.510 -0.467 0.000 1.038 57 N CA 0.912 53.704 53.050 -0.430 0.000 0.749 57 N CB -1.529 36.532 38.487 -0.711 0.000 0.892 57 N HN 0.440 8.742 8.380 -0.130 0.000 0.546 58 Q N -8.870 110.752 119.800 -0.296 0.000 2.436 58 Q HA -0.338 3.867 4.340 -0.224 0.000 0.264 58 Q C -0.742 175.105 176.000 -0.254 0.000 1.093 58 Q CA 0.710 56.347 55.803 -0.276 0.000 0.994 58 Q CB -1.490 27.065 28.738 -0.304 0.000 1.434 58 Q HN 0.309 8.443 8.270 -0.227 0.000 0.520 59 G N -3.027 105.673 108.800 -0.168 0.000 2.380 59 G HA2 -0.015 4.014 3.960 -0.026 0.000 0.262 59 G HA3 -0.015 3.934 3.960 -0.018 0.000 0.262 59 G C -0.721 174.206 174.900 0.044 0.000 1.243 59 G CA -0.290 44.782 45.100 -0.047 0.000 0.865 59 G HN -0.516 7.523 8.290 -0.169 0.149 0.513 60 H N 2.072 121.132 119.070 -0.016 0.000 2.597 60 H HA 0.079 4.617 4.556 -0.030 0.000 0.370 60 H C -1.131 174.192 175.328 -0.008 0.000 1.281 60 H CA 0.939 56.978 56.048 -0.015 0.000 1.422 60 H CB 2.510 32.274 29.762 0.004 0.000 1.524 60 H HN -0.254 8.198 8.280 0.287 0.000 0.607 61 c N -3.437 115.214 118.600 0.084 0.000 2.607 61 c HA 0.884 5.718 4.570 0.116 -0.195 0.350 61 c C -0.848 173.256 174.090 0.023 0.000 1.101 61 c CA -2.268 54.080 56.329 0.032 0.000 1.282 61 c CB 2.974 45.378 42.510 -0.177 0.000 1.825 61 c HN 0.373 8.661 8.230 0.097 0.000 0.460 62 K N 3.218 123.666 120.400 0.081 0.000 2.851 62 K HA 0.118 4.440 4.320 0.003 0.000 0.321 62 K C -1.504 175.152 176.600 0.093 0.000 0.977 62 K CA -0.129 56.186 56.287 0.047 0.000 1.366 62 K CB 1.193 33.712 32.500 0.032 0.000 1.524 62 K HN 0.218 8.549 8.250 0.135 0.000 0.683 63 D N -3.798 116.646 120.400 0.074 0.000 2.570 63 D HA 0.094 4.821 4.640 0.145 0.000 0.244 63 D C -0.912 175.422 176.300 0.056 0.000 1.178 63 D CA -0.691 53.359 54.000 0.085 0.000 0.881 63 D CB 2.440 43.266 40.800 0.044 0.000 1.453 63 D HN -0.229 8.169 8.370 0.046 0.000 0.447 64 G N -0.748 108.082 108.800 0.049 0.000 2.559 64 G HA2 0.148 4.115 3.960 0.012 0.000 0.291 64 G HA3 0.148 4.109 3.960 0.002 0.000 0.291 64 G C -1.696 173.209 174.900 0.009 0.000 1.424 64 G CA -0.287 44.822 45.100 0.015 0.000 0.786 64 G HN -0.160 8.171 8.290 0.068 0.000 0.485 65 I N -2.007 118.561 120.570 -0.003 0.000 3.780 65 I HA 0.057 4.228 4.170 0.001 0.000 0.312 65 I C -0.318 175.791 176.117 -0.013 0.000 1.377 65 I CA 0.254 61.551 61.300 -0.004 0.000 1.224 65 I CB -0.219 37.777 38.000 -0.006 0.000 1.110 65 I HN -0.008 8.198 8.210 -0.007 0.000 0.418 66 G N -0.071 108.717 108.800 -0.021 0.000 3.532 66 G HA2 -0.026 3.918 3.960 -0.026 0.000 0.272 66 G HA3 -0.026 3.911 3.960 -0.038 0.000 0.272 66 G C -1.806 173.050 174.900 -0.073 0.000 3.843 66 G CA -0.024 45.054 45.100 -0.036 0.000 0.482 66 G HN -0.517 7.608 8.290 -0.017 0.155 0.274 67 D N -0.256 120.104 120.400 -0.067 0.000 10.657 67 D HA -0.406 4.322 4.640 -0.116 -0.157 0.325 67 D C -0.510 175.656 176.300 -0.223 0.000 3.084 67 D CA 1.259 55.150 54.000 -0.183 0.000 2.723 67 D CB -0.248 40.387 40.800 -0.275 0.000 1.185 67 D HN -0.082 8.274 8.370 -0.023 0.000 0.923 68 Y N -1.909 118.379 120.300 -0.021 0.000 2.330 68 Y HA 0.173 4.712 4.550 -0.018 0.000 0.387 68 Y C -1.246 174.643 175.900 -0.018 0.000 1.365 68 Y CA -0.591 57.498 58.100 -0.019 0.000 1.828 68 Y CB 0.597 39.045 38.460 -0.021 0.000 1.696 68 Y HN -0.099 8.047 8.280 -0.222 0.000 0.616 69 T N -4.882 109.758 114.554 0.144 0.000 2.893 69 T HA 0.175 4.436 4.350 -0.148 0.000 0.293 69 T C -0.892 173.958 174.700 0.250 0.000 1.027 69 T CA -2.133 59.998 62.100 0.052 0.000 0.988 69 T CB 2.584 71.462 68.868 0.016 0.000 1.043 69 T HN -0.242 8.193 8.240 0.326 0.000 0.461 70 c N 3.629 122.337 118.600 0.181 0.000 2.401 70 c HA 0.456 5.306 4.570 0.241 -0.136 0.365 70 c C 0.456 174.614 174.090 0.113 0.000 1.250 70 c CA -0.383 56.062 56.329 0.192 0.000 2.131 70 c CB 0.844 43.449 42.510 0.159 0.000 2.445 70 c HN 0.703 8.976 8.230 0.072 0.000 0.550 71 T N 7.042 121.667 114.554 0.119 0.000 2.864 71 T HA 0.250 4.654 4.350 0.090 0.000 0.310 71 T C -1.397 173.386 174.700 0.138 0.000 1.040 71 T CA -0.531 61.636 62.100 0.111 0.000 0.977 71 T CB 1.219 70.143 68.868 0.094 0.000 0.976 71 T HN 0.631 8.853 8.240 0.134 0.099 0.459 72 C N 6.321 125.702 119.300 0.135 0.000 2.601 72 C HA 0.085 4.632 4.460 0.144 0.000 0.409 72 C C 0.695 175.822 174.990 0.228 0.000 1.293 72 C CA -0.340 58.788 59.018 0.183 0.000 2.101 72 C CB -0.173 27.703 27.740 0.227 0.000 2.639 72 C HN 0.568 8.867 8.230 0.114 0.000 0.592 73 A N 2.891 125.877 122.820 0.277 0.000 2.386 73 A HA -0.063 4.387 4.320 0.217 0.000 0.246 73 A C -0.524 177.260 177.584 0.334 0.000 1.089 73 A CA -0.392 51.822 52.037 0.294 0.000 0.790 73 A CB 0.889 20.062 19.000 0.287 0.000 1.042 73 A HN 0.085 8.361 8.150 0.211 0.000 0.497 74 E N 0.042 120.364 120.200 0.203 0.000 2.606 74 E HA -0.388 4.013 4.350 0.086 0.000 0.248 74 E C 0.585 177.191 176.600 0.010 0.000 1.005 74 E CA 1.934 58.397 56.400 0.104 0.000 0.946 74 E CB -0.534 29.206 29.700 0.066 0.000 0.928 74 E HN 0.160 8.625 8.360 0.175 0.000 0.494 75 G N 3.653 112.381 108.800 -0.119 0.000 2.159 75 G HA2 -0.313 3.447 3.960 -0.334 0.000 0.170 75 G HA3 -0.313 3.281 3.960 -0.610 0.000 0.170 75 G C -1.922 172.369 174.900 -1.015 0.000 1.007 75 G CA -0.368 44.434 45.100 -0.497 0.000 0.672 75 G HN 0.128 8.404 8.290 -0.024 0.000 0.507 76 F N -1.614 118.399 119.950 0.105 0.000 2.613 76 F HA 0.822 5.715 4.527 0.197 -0.247 0.310 76 F C -1.837 174.105 175.800 0.237 0.000 1.085 76 F CA -1.230 56.871 58.000 0.170 0.000 0.945 76 F CB 4.552 43.624 39.000 0.121 0.000 1.298 76 F HN -0.514 7.847 8.300 0.102 0.000 0.455 77 E N -3.421 117.156 120.200 0.628 0.000 1.958 77 E HA 0.239 4.697 4.350 0.179 0.000 0.166 77 E C -1.086 175.029 176.600 -0.808 0.000 1.340 77 E CA -1.315 55.293 56.400 0.346 0.000 0.910 77 E CB 2.186 32.377 29.700 0.819 0.000 2.030 77 E HN 0.444 9.351 8.360 0.963 0.031 0.534 78 G N -1.405 106.225 108.800 -1.950 0.000 2.746 78 G HA2 -0.336 2.408 3.960 -2.027 0.000 0.685 78 G HA3 -0.336 1.951 3.960 -2.788 0.000 0.685 78 G C 0.309 174.785 174.900 -0.707 0.000 1.350 78 G CA -0.287 43.451 45.100 -2.269 0.000 0.837 78 G HN 0.158 7.984 8.290 -0.774 0.000 0.564 79 K N 0.009 120.159 120.400 -0.417 0.000 2.211 79 K HA -0.343 3.883 4.320 -0.158 0.000 0.204 79 K C -0.460 176.062 176.600 -0.130 0.000 1.047 79 K CA 2.450 58.624 56.287 -0.187 0.000 0.935 79 K CB -0.185 32.254 32.500 -0.103 0.000 0.728 79 K HN 0.543 8.560 8.250 -0.388 0.000 0.452 80 N N -4.720 113.891 118.700 -0.148 0.000 2.238 80 N HA 0.121 4.864 4.740 0.005 0.000 0.222 80 N C -0.688 174.794 175.510 -0.046 0.000 1.133 80 N CA -1.279 51.741 53.050 -0.051 0.000 0.854 80 N CB -0.159 38.311 38.487 -0.029 0.000 1.041 80 N HN -0.251 7.996 8.380 -0.209 0.007 0.510 81 C N -3.124 116.120 119.300 -0.093 0.000 4.397 81 C HA -0.280 4.169 4.460 0.039 0.035 0.291 81 C C 0.388 175.427 174.990 0.083 0.000 1.408 81 C CA 0.437 59.467 59.018 0.018 0.000 1.971 81 C CB -3.065 24.713 27.740 0.063 0.000 1.258 81 C HN -0.063 7.913 8.230 -0.168 0.153 0.795 82 E N 0.225 120.400 120.200 -0.042 0.000 2.051 82 E HA -0.276 4.130 4.350 0.095 0.000 0.192 82 E C -0.717 176.166 176.600 0.471 0.000 0.991 82 E CA 2.387 58.860 56.400 0.121 0.000 0.799 82 E CB 0.426 30.158 29.700 0.053 0.000 0.748 82 E HN 0.093 8.371 8.360 -0.231 -0.056 0.449 83 F N -3.026 117.030 119.950 0.176 0.000 2.408 83 F HA 0.268 4.881 4.527 0.144 0.000 0.344 83 F C -0.485 175.393 175.800 0.131 0.000 1.112 83 F CA -3.064 55.021 58.000 0.142 0.000 1.096 83 F CB 0.676 39.721 39.000 0.074 0.000 1.129 83 F HN -0.418 8.235 8.300 0.822 0.140 0.486 84 S N 2.607 118.411 115.700 0.172 0.000 2.414 84 S HA 0.346 4.850 4.470 -0.381 -0.262 0.290 84 S C 1.039 175.514 174.600 -0.208 0.000 1.160 84 S CA -1.076 57.054 58.200 -0.117 0.000 1.069 84 S CB -0.053 63.114 63.200 -0.056 0.000 1.012 84 S HN 0.234 8.667 8.310 0.205 0.000 0.510 85 T N 3.823 118.228 114.554 -0.248 0.000 2.685 85 T HA -0.405 3.791 4.350 -0.257 0.000 0.268 85 T C 0.825 175.418 174.700 -0.179 0.000 1.034 85 T CA 2.206 64.176 62.100 -0.216 0.000 1.149 85 T CB 0.183 68.955 68.868 -0.160 0.000 0.860 85 T HN 0.070 8.162 8.240 -0.246 0.000 0.449 86 R N 0.000 120.388 120.500 -0.187 0.000 2.786 86 R HA 0.000 4.273 4.340 -0.112 0.000 0.208 86 R CA 0.000 56.021 56.100 -0.132 0.000 0.921 86 R CB 0.000 30.222 30.300 -0.129 0.000 0.687 86 R HN 0.000 8.123 8.270 -0.249 -0.003 0.535