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 1uhd_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTFEMLYSKI HRATITDANL NYIG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.218 176.300 -0.137 0.000 1.140 1 M CA 0.000 55.226 55.300 -0.123 0.000 0.988 1 M CB 0.000 32.541 32.600 -0.099 0.000 1.302 2 T N 0.503 114.885 114.554 -0.287 0.000 2.916 2 T HA 0.881 5.231 4.350 -0.000 0.000 0.292 2 T C -1.103 173.341 174.700 -0.426 0.000 1.055 2 T CA -0.564 61.434 62.100 -0.171 0.000 1.009 2 T CB 1.573 70.404 68.868 -0.061 0.000 1.118 2 T HN 0.381 nan 8.240 nan 0.000 0.497 3 F N -0.131 119.822 119.950 0.006 0.000 2.565 3 F HA 0.482 5.009 4.527 -0.000 0.000 0.313 3 F C 0.375 176.181 175.800 0.010 0.000 1.091 3 F CA -1.143 56.861 58.000 0.008 0.000 0.915 3 F CB 1.945 40.951 39.000 0.010 0.000 1.208 3 F HN 0.607 nan 8.300 nan 0.000 0.453 4 E N 3.441 123.748 120.200 0.178 0.000 2.290 4 E HA 0.333 4.682 4.350 -0.000 0.000 0.277 4 E C -0.604 176.072 176.600 0.127 0.000 1.035 4 E CA -0.156 56.312 56.400 0.113 0.000 0.873 4 E CB 0.707 30.450 29.700 0.073 0.000 1.029 4 E HN 0.328 nan 8.360 nan 0.000 0.419 5 M N 2.653 122.320 119.600 0.112 0.000 2.535 5 M HA 0.276 4.756 4.480 -0.000 0.000 0.314 5 M C -0.295 176.069 176.300 0.106 0.000 1.153 5 M CA -0.996 54.362 55.300 0.098 0.000 0.924 5 M CB 1.625 34.281 32.600 0.095 0.000 1.710 5 M HN 0.492 nan 8.290 nan 0.000 0.451 6 L N 2.657 123.930 121.223 0.084 0.000 2.562 6 L HA -0.083 4.257 4.340 -0.000 0.000 0.271 6 L C 0.187 177.132 176.870 0.126 0.000 1.167 6 L CA 0.393 55.286 54.840 0.089 0.000 0.917 6 L CB 0.243 42.331 42.059 0.047 0.000 1.187 6 L HN 0.767 nan 8.230 nan 0.000 0.482 7 Y N 4.658 124.968 120.300 0.016 0.000 2.230 7 Y HA 0.054 4.604 4.550 -0.000 0.000 0.294 7 Y C 1.092 176.998 175.900 0.011 0.000 1.120 7 Y CA 0.697 58.805 58.100 0.014 0.000 1.129 7 Y CB 0.398 38.867 38.460 0.015 0.000 1.040 7 Y HN 0.720 nan 8.280 nan 0.000 0.519 8 S N -0.039 115.678 115.700 0.028 0.000 2.615 8 S HA 0.631 5.101 4.470 -0.000 0.000 0.269 8 S C -1.623 172.991 174.600 0.024 0.000 1.161 8 S CA -0.874 57.288 58.200 -0.063 0.000 0.817 8 S CB 2.537 65.670 63.200 -0.112 0.000 1.131 8 S HN 0.337 nan 8.310 nan 0.000 0.467 9 K N 0.342 120.747 120.400 0.010 0.000 2.562 9 K HA 0.633 4.953 4.320 -0.000 0.000 0.267 9 K C -1.879 174.748 176.600 0.044 0.000 0.938 9 K CA -0.931 55.380 56.287 0.039 0.000 0.840 9 K CB 1.274 33.805 32.500 0.052 0.000 1.390 9 K HN 0.619 nan 8.250 nan 0.000 0.428 10 I N 2.945 123.547 120.570 0.054 0.000 2.354 10 I HA 0.189 4.359 4.170 -0.000 0.000 0.286 10 I C -0.272 175.894 176.117 0.082 0.000 1.007 10 I CA -0.757 60.575 61.300 0.054 0.000 1.167 10 I CB 1.144 39.161 38.000 0.027 0.000 1.320 10 I HN 0.592 nan 8.210 nan 0.000 0.458 11 H N 7.843 126.909 119.070 -0.006 0.000 2.604 11 H HA 0.320 4.876 4.556 -0.000 0.000 0.306 11 H C -0.029 175.296 175.328 -0.005 0.000 1.075 11 H CA -0.306 55.739 56.048 -0.005 0.000 1.357 11 H CB 0.643 30.401 29.762 -0.007 0.000 1.426 11 H HN 0.577 nan 8.280 nan 0.000 0.470 12 R N 1.746 121.990 120.500 -0.427 0.000 3.264 12 R HA -0.177 4.163 4.340 -0.000 0.000 0.251 12 R C -0.448 175.779 176.300 -0.122 0.000 0.971 12 R CA 0.427 56.344 56.100 -0.303 0.000 0.658 12 R CB -1.687 28.407 30.300 -0.344 0.000 1.095 12 R HN 0.597 nan 8.270 nan 0.000 0.443 13 A N 0.353 123.123 122.820 -0.083 0.000 2.287 13 A HA 0.569 4.889 4.320 -0.000 0.000 0.273 13 A C 0.484 178.041 177.584 -0.045 0.000 1.091 13 A CA -0.062 51.948 52.037 -0.045 0.000 0.817 13 A CB 0.841 19.824 19.000 -0.029 0.000 1.069 13 A HN 0.199 nan 8.150 nan 0.000 0.492 14 T N 2.248 116.782 114.554 -0.032 0.000 2.794 14 T HA 0.406 4.756 4.350 -0.000 0.000 0.280 14 T C 0.050 174.735 174.700 -0.026 0.000 0.987 14 T CA -0.248 61.834 62.100 -0.030 0.000 0.993 14 T CB 0.520 69.374 68.868 -0.024 0.000 0.939 14 T HN 0.376 nan 8.240 nan 0.000 0.449 15 I N 4.527 125.081 120.570 -0.027 0.000 2.505 15 I HA 0.093 4.263 4.170 -0.000 0.000 0.287 15 I C 1.950 178.054 176.117 -0.023 0.000 1.104 15 I CA 0.236 61.520 61.300 -0.026 0.000 1.387 15 I CB 0.385 38.370 38.000 -0.026 0.000 1.404 15 I HN 0.824 nan 8.210 nan 0.000 0.528 16 T N 0.827 115.368 114.554 -0.023 0.000 3.037 16 T HA 0.124 4.474 4.350 -0.000 0.000 0.251 16 T C 0.392 175.081 174.700 -0.018 0.000 1.079 16 T CA 0.055 62.144 62.100 -0.019 0.000 1.067 16 T CB 0.334 69.192 68.868 -0.017 0.000 0.948 16 T HN 0.539 nan 8.240 nan 0.000 0.496 17 D N -0.456 119.930 120.400 -0.024 0.000 2.653 17 D HA 0.640 5.280 4.640 -0.000 0.000 0.258 17 D C -1.927 174.355 176.300 -0.030 0.000 1.252 17 D CA -0.352 53.635 54.000 -0.022 0.000 0.777 17 D CB 1.726 42.513 40.800 -0.022 0.000 1.339 17 D HN 0.348 nan 8.370 nan 0.000 0.422 18 A N 1.760 124.567 122.820 -0.022 0.000 2.486 18 A HA 0.690 5.010 4.320 -0.000 0.000 0.300 18 A C -1.354 176.224 177.584 -0.010 0.000 1.048 18 A CA -0.761 51.261 52.037 -0.023 0.000 0.696 18 A CB 1.250 20.241 19.000 -0.015 0.000 1.278 18 A HN 0.497 nan 8.150 nan 0.000 0.405 19 N N 2.703 121.398 118.700 -0.009 0.000 2.648 19 N HA 0.228 4.968 4.740 -0.000 0.000 0.261 19 N C 0.403 175.949 175.510 0.060 0.000 1.138 19 N CA -0.561 52.510 53.050 0.034 0.000 0.804 19 N CB 0.749 39.269 38.487 0.056 0.000 1.237 19 N HN 0.586 nan 8.380 nan 0.000 0.532 20 L N 3.467 124.719 121.223 0.047 0.000 2.012 20 L HA -0.007 4.333 4.340 -0.000 0.000 0.210 20 L C 0.635 177.549 176.870 0.073 0.000 1.073 20 L CA 1.822 56.692 54.840 0.049 0.000 0.748 20 L CB -0.182 41.896 42.059 0.031 0.000 0.891 20 L HN 0.543 nan 8.230 nan 0.000 0.431 21 N N -0.575 118.169 118.700 0.074 0.000 2.575 21 N HA -0.013 4.727 4.740 -0.000 0.000 0.275 21 N C -0.638 174.929 175.510 0.094 0.000 1.202 21 N CA -0.216 52.874 53.050 0.067 0.000 0.945 21 N CB -0.278 38.230 38.487 0.035 0.000 1.247 21 N HN 0.331 nan 8.380 nan 0.000 0.510 22 Y N 1.276 121.576 120.300 0.001 0.000 2.550 22 Y HA 0.120 4.670 4.550 -0.000 0.000 0.343 22 Y C 0.053 175.954 175.900 0.001 0.000 1.245 22 Y CA 0.237 58.337 58.100 0.001 0.000 1.462 22 Y CB 0.482 38.942 38.460 0.001 0.000 1.340 22 Y HN 0.050 nan 8.280 nan 0.000 0.604 23 I N 5.325 125.416 120.570 -0.799 0.000 2.478 23 I HA 0.649 4.818 4.170 -0.000 0.000 0.287 23 I C 0.153 175.720 176.117 -0.918 0.000 1.042 23 I CA -0.344 60.579 61.300 -0.627 0.000 1.067 23 I CB 1.413 39.233 38.000 -0.300 0.000 1.233 23 I HN 0.865 nan 8.210 nan 0.000 0.431 24 G N 0.000 108.440 108.800 -0.600 0.000 5.446 24 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 24 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 24 G CA 0.000 44.899 45.100 -0.335 0.000 0.502 24 G HN 0.000 nan 8.290 nan 0.000 0.925