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 1oma_1_A DATA FIRST_RESID 1 DATA SEQUENCE EDNcIAEDYG KcTWGGTKcc RGRPcRcSMI GTNcEcTPRL IMEGLSFA 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 E HA 0.000 4.356 4.350 0.009 0.000 0.291 1 E C 0.000 176.606 176.600 0.010 0.000 1.382 1 E CA 0.000 56.405 56.400 0.008 0.000 0.976 1 E CB 0.000 29.704 29.700 0.007 0.000 0.812 2 D N -2.535 117.870 120.400 0.009 0.000 3.181 2 D HA 0.022 4.670 4.640 0.013 0.000 0.285 2 D C -0.218 176.087 176.300 0.008 0.000 1.636 2 D CA -0.474 53.532 54.000 0.010 0.000 0.848 2 D CB -0.918 39.887 40.800 0.008 0.000 1.521 2 D HN -0.275 8.100 8.370 0.008 0.000 0.485 3 N N 0.480 119.186 118.700 0.009 0.000 2.253 3 N HA -0.140 4.603 4.740 0.005 0.000 0.250 3 N C -0.420 175.094 175.510 0.008 0.000 1.292 3 N CA 0.199 53.253 53.050 0.007 0.000 0.871 3 N CB 0.573 39.065 38.487 0.008 0.000 1.013 3 N HN -0.382 8.004 8.380 0.010 0.000 0.457 4 c N -3.745 114.859 118.600 0.007 0.000 2.470 4 c HA 0.397 4.971 4.570 0.006 0.000 0.341 4 c C 0.494 174.590 174.090 0.010 0.000 1.190 4 c CA -2.737 53.595 56.329 0.006 0.000 1.904 4 c CB 2.597 45.107 42.510 0.001 0.000 2.354 4 c HN 0.008 8.241 8.230 0.006 0.000 0.509 5 I N 1.591 122.168 120.570 0.012 0.000 2.227 5 I HA 0.073 4.256 4.170 0.021 0.000 0.297 5 I C -0.520 175.604 176.117 0.011 0.000 1.173 5 I CA -0.266 61.044 61.300 0.018 0.000 1.356 5 I CB -1.574 36.441 38.000 0.025 0.000 1.485 5 I HN 0.177 8.392 8.210 0.009 0.000 0.604 6 A N 5.376 128.203 122.820 0.012 0.000 2.532 6 A HA 0.144 4.465 4.320 0.002 0.000 0.273 6 A C -0.886 176.708 177.584 0.017 0.000 1.342 6 A CA -0.346 51.696 52.037 0.008 0.000 0.929 6 A CB 0.191 19.195 19.000 0.007 0.000 1.051 6 A HN -0.236 7.922 8.150 0.013 0.000 0.521 7 E N -1.868 118.347 120.200 0.026 0.000 2.222 7 E HA 0.127 4.502 4.350 0.042 0.000 0.272 7 E C -0.924 175.711 176.600 0.059 0.000 0.982 7 E CA -1.311 55.115 56.400 0.044 0.000 0.842 7 E CB 2.704 32.435 29.700 0.052 0.000 1.144 7 E HN -0.413 7.861 8.360 0.025 0.101 0.397 8 D N 1.648 122.109 120.400 0.101 0.000 2.401 8 D HA -0.149 4.514 4.640 0.038 0.000 0.254 8 D C -0.100 176.393 176.300 0.321 0.000 1.192 8 D CA 1.175 55.279 54.000 0.173 0.000 0.885 8 D CB -0.447 40.526 40.800 0.289 0.000 1.147 8 D HN 0.279 8.708 8.370 0.097 0.000 0.478 9 Y N -3.233 117.080 120.300 0.021 0.000 4.753 9 Y HA -0.479 4.326 4.550 0.028 -0.238 0.232 9 Y C 0.568 176.483 175.900 0.025 0.000 1.029 9 Y CA 0.969 59.083 58.100 0.024 0.000 1.996 9 Y CB -2.751 35.720 38.460 0.019 0.000 1.602 9 Y HN -0.110 8.005 8.280 -0.275 0.000 0.621 10 G N -1.839 107.035 108.800 0.123 0.000 2.178 10 G HA2 -0.332 3.683 3.960 0.092 0.000 0.244 10 G HA3 -0.332 3.665 3.960 0.063 0.000 0.244 10 G C -1.190 173.758 174.900 0.080 0.000 1.213 10 G CA 0.065 45.217 45.100 0.087 0.000 0.912 10 G HN -0.683 7.494 8.290 0.091 0.168 0.474 11 K N 4.423 124.868 120.400 0.075 0.000 2.436 11 K HA 0.103 4.727 4.320 0.076 -0.258 0.282 11 K C 0.247 176.887 176.600 0.067 0.000 1.044 11 K CA 0.306 56.634 56.287 0.067 0.000 1.028 11 K CB 0.203 32.733 32.500 0.051 0.000 0.919 11 K HN 0.053 8.345 8.250 0.070 0.000 0.474 12 c N 3.134 121.785 118.600 0.085 0.000 2.656 12 c HA 0.332 4.951 4.570 0.081 0.000 0.404 12 c C -1.486 172.680 174.090 0.126 0.000 1.423 12 c CA -3.213 53.179 56.329 0.105 0.000 1.784 12 c CB 3.040 45.630 42.510 0.133 0.000 2.093 12 c HN -0.045 8.124 8.230 0.090 0.116 0.492 13 T N 0.116 114.769 114.554 0.166 0.000 3.348 13 T HA 0.336 4.772 4.350 0.143 0.000 0.328 13 T C -1.081 173.787 174.700 0.280 0.000 0.913 13 T CA -0.232 61.972 62.100 0.172 0.000 1.043 13 T CB 1.020 69.945 68.868 0.095 0.000 1.021 13 T HN -0.045 8.290 8.240 0.158 0.000 0.461 14 W N 7.687 128.988 121.300 0.001 0.000 2.887 14 W HA -0.372 4.287 4.660 -0.001 0.000 0.421 14 W C 0.387 176.906 176.519 0.000 0.000 1.161 14 W CA 1.512 58.857 57.345 0.000 0.000 1.315 14 W CB -1.829 27.631 29.460 0.000 0.000 1.406 14 W HN 0.848 9.352 8.180 0.540 0.000 0.571 15 G N 1.871 110.760 108.800 0.148 0.000 4.062 15 G HA2 -0.057 3.952 3.960 0.082 0.000 0.171 15 G HA3 -0.057 3.958 3.960 0.092 0.000 0.171 15 G C -0.906 174.019 174.900 0.042 0.000 0.858 15 G CA 0.093 45.245 45.100 0.088 0.000 0.924 15 G HN -0.146 8.206 8.290 0.102 0.000 0.359 16 G N 0.619 109.443 108.800 0.039 0.000 4.170 16 G HA2 -0.016 3.945 3.960 0.003 0.000 0.143 16 G HA3 -0.016 3.955 3.960 0.019 0.000 0.143 16 G C -1.439 173.470 174.900 0.015 0.000 1.261 16 G CA 1.362 46.472 45.100 0.017 0.000 1.043 16 G HN -0.536 7.790 8.290 0.060 0.000 0.382 17 T N 6.266 120.837 114.554 0.028 0.000 2.669 17 T HA -0.343 4.018 4.350 0.018 0.000 0.245 17 T C -0.615 174.100 174.700 0.024 0.000 1.053 17 T CA 1.464 63.580 62.100 0.027 0.000 1.387 17 T CB -1.296 67.595 68.868 0.038 0.000 1.045 17 T HN -0.316 7.945 8.240 0.035 0.000 0.531 18 K N 4.642 125.044 120.400 0.003 0.000 2.123 18 K HA 0.258 4.573 4.320 -0.008 0.000 0.248 18 K C -0.692 175.903 176.600 -0.008 0.000 0.969 18 K CA -1.595 54.684 56.287 -0.013 0.000 0.882 18 K CB 2.604 35.080 32.500 -0.040 0.000 1.080 18 K HN -0.410 7.839 8.250 -0.001 0.000 0.441 19 c N 2.511 121.102 118.600 -0.014 0.000 2.657 19 c HA -0.020 4.742 4.570 -0.003 -0.195 0.420 19 c C 2.267 176.347 174.090 -0.017 0.000 1.323 19 c CA 1.633 57.954 56.329 -0.013 0.000 1.894 19 c CB -1.676 40.821 42.510 -0.023 0.000 2.681 19 c HN 0.658 8.875 8.230 -0.022 0.000 0.613 20 c N 5.839 124.433 118.600 -0.011 0.000 2.425 20 c HA -0.225 4.338 4.570 -0.011 0.000 0.277 20 c C 0.941 175.022 174.090 -0.016 0.000 1.280 20 c CA 2.556 58.879 56.329 -0.011 0.000 1.744 20 c CB -0.752 41.754 42.510 -0.006 0.000 1.989 20 c HN 0.415 8.530 8.230 -0.006 0.111 0.491 21 R N -2.477 118.012 120.500 -0.019 0.000 2.423 21 R HA 0.036 4.365 4.340 -0.018 0.000 0.248 21 R C 0.160 176.443 176.300 -0.028 0.000 1.019 21 R CA -1.233 54.854 56.100 -0.022 0.000 1.119 21 R CB -1.328 28.959 30.300 -0.022 0.000 1.176 21 R HN 0.058 8.304 8.270 -0.019 0.013 0.526 22 G N 0.783 109.564 108.800 -0.032 0.000 2.247 22 G HA2 -0.435 3.496 3.960 -0.047 0.000 0.260 22 G HA3 -0.435 3.501 3.960 -0.040 0.000 0.260 22 G C -1.098 173.775 174.900 -0.046 0.000 0.852 22 G CA 0.926 46.001 45.100 -0.041 0.000 1.281 22 G HN -0.243 7.832 8.290 -0.028 0.197 0.378 23 R N 2.081 122.552 120.500 -0.049 0.000 2.740 23 R HA 0.259 4.571 4.340 -0.048 0.000 0.282 23 R C -2.426 173.842 176.300 -0.053 0.000 0.969 23 R CA -3.592 52.478 56.100 -0.049 0.000 0.918 23 R CB 1.966 32.235 30.300 -0.052 0.000 1.175 23 R HN -0.221 8.021 8.270 -0.047 0.000 0.464 24 P HA 0.026 4.396 4.420 -0.083 0.000 0.269 24 P C -1.250 176.060 177.300 0.017 0.000 1.263 24 P CA -0.482 62.595 63.100 -0.039 0.000 0.813 24 P CB -0.476 31.212 31.700 -0.019 0.000 0.868 25 c N 4.152 122.778 118.600 0.043 0.000 2.459 25 c HA 0.120 4.771 4.570 0.136 0.000 0.374 25 c C -0.515 173.847 174.090 0.453 0.000 1.241 25 c CA -0.838 55.616 56.329 0.209 0.000 2.352 25 c CB 1.289 43.953 42.510 0.258 0.000 2.490 25 c HN 0.279 8.474 8.230 -0.059 0.000 0.583 26 R N 3.268 123.974 120.500 0.343 0.000 2.855 26 R HA 0.582 5.201 4.340 0.465 0.000 0.266 26 R C -2.301 174.013 176.300 0.022 0.000 1.034 26 R CA -1.086 55.171 56.100 0.261 0.000 0.944 26 R CB 1.721 32.114 30.300 0.155 0.000 1.219 26 R HN 0.144 8.549 8.270 0.226 0.000 0.474 27 c N -2.716 115.794 118.600 -0.150 0.000 3.311 27 c HA 0.642 5.253 4.570 -0.109 -0.106 0.366 27 c C -0.457 173.546 174.090 -0.145 0.000 1.694 27 c CA -1.494 54.717 56.329 -0.196 0.000 1.244 27 c CB 2.952 45.229 42.510 -0.389 0.000 2.038 27 c HN 0.367 8.503 8.230 -0.157 0.000 0.436 28 S N 1.005 116.628 115.700 -0.128 0.000 2.566 28 S HA 0.318 4.748 4.470 -0.066 0.000 0.277 28 S C 0.700 175.236 174.600 -0.106 0.000 1.150 28 S CA -0.398 57.749 58.200 -0.088 0.000 1.032 28 S CB 0.686 63.850 63.200 -0.061 0.000 1.157 28 S HN 0.455 8.684 8.310 -0.135 0.000 0.507 29 M N 2.121 121.676 119.600 -0.074 0.000 2.719 29 M HA 0.189 4.618 4.480 -0.085 0.000 0.247 29 M C -1.012 175.247 176.300 -0.069 0.000 1.287 29 M CA 1.888 57.146 55.300 -0.070 0.000 1.004 29 M CB -1.245 31.328 32.600 -0.045 0.000 1.514 29 M HN 0.389 8.645 8.290 -0.056 0.000 0.462 30 I N -5.676 114.844 120.570 -0.082 0.000 4.312 30 I HA 0.371 4.508 4.170 -0.055 0.000 0.324 30 I C 0.478 176.543 176.117 -0.086 0.000 1.298 30 I CA -0.439 60.819 61.300 -0.069 0.000 1.231 30 I CB 0.768 38.734 38.000 -0.057 0.000 1.152 30 I HN -0.543 7.493 8.210 -0.099 0.114 0.421 31 G N 0.631 109.353 108.800 -0.130 0.000 2.131 31 G HA2 -0.277 3.547 3.960 -0.227 0.000 0.223 31 G HA3 -0.277 3.615 3.960 -0.112 0.000 0.223 31 G C -1.059 173.758 174.900 -0.138 0.000 0.990 31 G CA 0.060 45.068 45.100 -0.154 0.000 0.671 31 G HN -0.092 8.107 8.290 -0.151 0.000 0.521 32 T N -4.405 110.073 114.554 -0.127 0.000 2.821 32 T HA 0.009 4.304 4.350 -0.091 0.000 0.306 32 T C -1.291 173.360 174.700 -0.083 0.000 1.313 32 T CA -1.239 60.807 62.100 -0.090 0.000 1.012 32 T CB 2.271 71.107 68.868 -0.054 0.000 1.298 32 T HN -0.785 7.344 8.240 -0.129 0.034 0.502 33 N N -0.525 118.143 118.700 -0.053 0.000 2.483 33 N HA -0.300 4.432 4.740 -0.012 0.000 0.280 33 N C -2.223 173.263 175.510 -0.041 0.000 1.315 33 N CA 1.219 54.250 53.050 -0.032 0.000 0.637 33 N CB 0.134 38.603 38.487 -0.029 0.000 0.893 33 N HN 0.429 8.785 8.380 -0.040 0.000 0.535 34 c N 0.836 119.427 118.600 -0.016 0.000 2.562 34 c HA 0.626 5.291 4.570 -0.024 -0.109 0.332 34 c C -1.328 172.798 174.090 0.061 0.000 1.201 34 c CA -1.375 54.957 56.329 0.005 0.000 1.803 34 c CB 4.071 46.594 42.510 0.022 0.000 2.328 34 c HN 0.224 8.456 8.230 0.003 0.000 0.500 35 E N -0.722 119.528 120.200 0.083 0.000 2.275 35 E HA 0.314 4.846 4.350 0.101 -0.121 0.270 35 E C -1.361 175.281 176.600 0.070 0.000 0.882 35 E CA -1.507 54.954 56.400 0.101 0.000 0.758 35 E CB 4.557 34.345 29.700 0.147 0.000 1.195 35 E HN 0.030 8.439 8.360 0.081 0.000 0.419 36 c N 6.490 125.110 118.600 0.034 0.000 2.627 36 c HA 0.044 4.619 4.570 0.009 0.000 0.404 36 c C -0.236 173.750 174.090 -0.173 0.000 1.340 36 c CA -0.632 55.678 56.329 -0.032 0.000 1.758 36 c CB -0.745 41.746 42.510 -0.032 0.000 2.501 36 c HN 0.252 8.514 8.230 0.054 0.000 0.588 37 T N 10.725 125.191 114.554 -0.147 0.000 2.749 37 T HA 0.389 4.457 4.350 -0.469 0.000 0.287 37 T C -2.368 172.205 174.700 -0.211 0.000 0.970 37 T CA -2.840 59.113 62.100 -0.244 0.000 0.980 37 T CB -0.219 68.588 68.868 -0.102 0.000 0.924 37 T HN -0.136 8.065 8.240 -0.065 0.000 0.456 38 P HA 0.076 4.417 4.420 -0.133 0.000 0.268 38 P C -0.869 176.376 177.300 -0.092 0.000 1.205 38 P CA -0.005 62.996 63.100 -0.165 0.000 0.771 38 P CB 0.964 32.567 31.700 -0.163 0.000 0.858 39 R N 2.635 123.100 120.500 -0.059 0.000 2.797 39 R HA 0.150 4.473 4.340 -0.028 0.000 0.230 39 R C -1.561 174.724 176.300 -0.025 0.000 1.591 39 R CA 0.093 56.172 56.100 -0.035 0.000 1.501 39 R CB 0.938 31.218 30.300 -0.033 0.000 1.524 39 R HN 0.205 8.441 8.270 -0.058 0.000 0.711 40 L N 0.399 121.610 121.223 -0.020 0.000 1.509 40 L HA 0.167 4.500 4.340 -0.012 0.000 0.076 40 L C -1.187 175.679 176.870 -0.006 0.000 1.566 40 L CA 0.271 55.103 54.840 -0.013 0.000 1.065 40 L CB 0.353 42.402 42.059 -0.016 0.000 2.100 40 L HN -0.214 8.005 8.230 -0.019 0.000 0.434 41 I N -2.211 118.356 120.570 -0.004 0.000 8.641 41 I HA -0.333 3.841 4.170 0.007 0.000 0.126 41 I C -0.067 176.053 176.117 0.005 0.000 1.749 41 I CA 0.922 62.224 61.300 0.004 0.000 2.183 41 I CB 0.167 38.171 38.000 0.008 0.000 3.671 41 I HN -0.448 7.757 8.210 -0.008 0.000 0.212 42 M N 1.792 121.398 119.600 0.010 0.000 2.513 42 M HA 0.156 4.640 4.480 0.006 0.000 0.291 42 M C -0.854 175.450 176.300 0.007 0.000 1.190 42 M CA -0.211 55.094 55.300 0.009 0.000 0.960 42 M CB 1.350 33.959 32.600 0.014 0.000 1.517 42 M HN -0.256 8.042 8.290 0.014 0.000 0.499 43 E N 0.210 120.413 120.200 0.005 0.000 2.222 43 E HA 0.202 4.554 4.350 0.002 0.000 0.272 43 E C 0.703 177.304 176.600 0.002 0.000 0.982 43 E CA -0.378 56.024 56.400 0.003 0.000 0.842 43 E CB 1.052 30.752 29.700 0.001 0.000 1.144 43 E HN 0.185 8.548 8.360 0.005 0.000 0.397 44 G N 1.148 109.946 108.800 -0.002 0.000 2.709 44 G HA2 -0.300 3.655 3.960 -0.009 0.000 0.228 44 G HA3 -0.300 3.657 3.960 -0.006 0.000 0.228 44 G C -1.207 173.686 174.900 -0.011 0.000 1.215 44 G CA -0.158 44.938 45.100 -0.007 0.000 1.003 44 G HN 0.130 8.419 8.290 -0.002 0.000 0.584 45 L N -0.479 120.735 121.223 -0.016 0.000 2.363 45 L HA 0.321 4.650 4.340 -0.018 0.000 0.239 45 L C -0.163 176.698 176.870 -0.014 0.000 1.172 45 L CA -1.000 53.825 54.840 -0.026 0.000 1.126 45 L CB 1.465 43.490 42.059 -0.057 0.000 1.616 45 L HN -0.029 8.193 8.230 -0.013 0.000 0.457 46 S N -0.074 115.606 115.700 -0.033 0.000 2.337 46 S HA 0.204 4.718 4.470 0.074 0.000 0.258 46 S C 0.078 174.686 174.600 0.014 0.000 1.178 46 S CA -0.333 57.888 58.200 0.034 0.000 1.023 46 S CB 0.699 63.955 63.200 0.093 0.000 1.136 46 S HN -0.393 7.873 8.310 -0.073 0.000 0.458 47 F N 1.141 121.093 119.950 0.004 0.000 2.134 47 F HA -0.023 4.505 4.527 0.003 0.000 0.269 47 F C -0.296 175.506 175.800 0.003 0.000 1.175 47 F CA -0.266 57.736 58.000 0.003 0.000 1.227 47 F CB -0.894 38.108 39.000 0.003 0.000 1.625 47 F HN 0.004 8.635 8.300 0.552 0.000 0.500 48 A N 0.000 122.740 122.820 -0.133 0.000 0.000 48 A HA 0.000 4.317 4.320 -0.004 0.000 0.000 48 A CA 0.000 51.886 52.037 -0.252 0.000 0.000 48 A CB 0.000 18.595 19.000 -0.675 0.000 0.000 48 A HN 0.000 8.407 8.150 0.429 0.000 0.000