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 2j01_1_6 DATA FIRST_RESID 9 DATA SEQUENCE LLLECTECKR RNYATEKNKR NTPNKLELRK YCPWCRKHTV HREVK 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.861 176.870 -0.015 0.000 1.165 9 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 9 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 10 L N 4.460 125.673 121.223 -0.016 0.000 2.401 10 L HA 0.333 4.673 4.340 -0.000 0.000 0.283 10 L C 0.022 176.881 176.870 -0.019 0.000 1.151 10 L CA 0.270 55.097 54.840 -0.020 0.000 0.942 10 L CB -0.164 41.881 42.059 -0.023 0.000 1.283 10 L HN 0.367 nan 8.230 nan 0.000 0.442 11 L N 3.597 124.808 121.223 -0.020 0.000 2.387 11 L HA 0.576 4.916 4.340 -0.000 0.000 0.266 11 L C 0.363 177.224 176.870 -0.014 0.000 1.059 11 L CA -0.190 54.642 54.840 -0.014 0.000 0.801 11 L CB 2.042 44.091 42.059 -0.018 0.000 1.223 11 L HN 0.701 nan 8.230 nan 0.000 0.456 12 E N 0.400 120.607 120.200 0.012 0.000 2.392 12 E HA 0.393 4.742 4.350 -0.000 0.000 0.279 12 E C -1.776 174.862 176.600 0.063 0.000 0.964 12 E CA -0.789 55.639 56.400 0.046 0.000 0.777 12 E CB 1.463 31.236 29.700 0.121 0.000 1.249 12 E HN 0.380 nan 8.360 nan 0.000 0.449 13 C N 1.773 121.091 119.300 0.031 0.000 2.271 13 C HA 0.464 4.924 4.460 -0.000 0.000 0.323 13 C C 0.381 175.403 174.990 0.053 0.000 1.245 13 C CA -0.590 58.448 59.018 0.032 0.000 1.548 13 C CB 0.295 28.012 27.740 -0.039 0.000 2.214 13 C HN 0.716 nan 8.230 nan 0.000 0.477 14 T N 3.021 117.579 114.554 0.006 0.000 2.863 14 T HA 0.093 4.443 4.350 -0.000 0.000 0.299 14 T C 0.282 174.893 174.700 -0.147 0.000 0.973 14 T CA 0.032 62.059 62.100 -0.121 0.000 0.994 14 T CB -0.267 68.559 68.868 -0.070 0.000 0.961 14 T HN 0.850 nan 8.240 nan 0.000 0.552 15 E N 4.579 124.616 120.200 -0.272 0.000 2.868 15 E HA -0.057 4.293 4.350 -0.000 0.000 0.246 15 E C 0.579 177.042 176.600 -0.229 0.000 0.962 15 E CA -0.495 55.631 56.400 -0.458 0.000 0.955 15 E CB -0.212 29.143 29.700 -0.576 0.000 0.903 15 E HN 0.877 nan 8.360 nan 0.000 0.524 16 C N 5.807 125.011 119.300 -0.160 0.000 2.419 16 C HA 0.076 4.536 4.460 -0.000 0.000 0.398 16 C C 0.506 175.450 174.990 -0.077 0.000 1.498 16 C CA -0.790 58.175 59.018 -0.088 0.000 1.494 16 C CB -0.416 27.292 27.740 -0.054 0.000 2.485 16 C HN 0.921 nan 8.230 nan 0.000 0.608 17 K N 2.038 122.403 120.400 -0.059 0.000 3.299 17 K HA -0.138 4.182 4.320 -0.000 0.000 0.284 17 K C 0.354 176.924 176.600 -0.050 0.000 1.235 17 K CA 1.507 57.767 56.287 -0.044 0.000 0.833 17 K CB -1.418 31.062 32.500 -0.034 0.000 1.330 17 K HN 1.053 nan 8.250 nan 0.000 0.510 18 R N -1.579 118.879 120.500 -0.069 0.000 3.519 18 R HA 0.410 4.750 4.340 -0.000 0.000 0.259 18 R C 0.500 176.740 176.300 -0.101 0.000 0.988 18 R CA -1.016 55.042 56.100 -0.069 0.000 0.836 18 R CB 0.612 30.871 30.300 -0.069 0.000 1.632 18 R HN 0.033 nan 8.270 nan 0.000 0.406 19 R N 1.363 121.796 120.500 -0.111 0.000 2.893 19 R HA 0.445 4.785 4.340 -0.000 0.000 0.159 19 R C -0.080 176.016 176.300 -0.340 0.000 1.366 19 R CA -0.342 55.639 56.100 -0.198 0.000 0.929 19 R CB -0.599 29.664 30.300 -0.062 0.000 1.796 19 R HN 0.829 nan 8.270 nan 0.000 0.464 20 N N -2.011 116.478 118.700 -0.352 0.000 5.131 20 N HA -0.217 4.523 4.740 -0.000 0.000 0.362 20 N C -1.794 173.310 175.510 -0.676 0.000 1.524 20 N CA 0.385 53.298 53.050 -0.228 0.000 2.717 20 N CB -0.209 38.300 38.487 0.037 0.000 0.499 20 N HN 0.488 nan 8.380 nan 0.000 0.748 21 Y N -0.728 119.661 120.300 0.148 0.000 2.609 21 Y HA 0.626 5.176 4.550 -0.000 0.000 0.336 21 Y C 0.498 176.409 175.900 0.017 0.000 1.129 21 Y CA -0.036 58.108 58.100 0.073 0.000 1.040 21 Y CB 1.712 40.193 38.460 0.034 0.000 1.310 21 Y HN 0.666 nan 8.280 nan 0.000 0.460 22 A N -0.110 122.702 122.820 -0.012 0.000 2.192 22 A HA 0.278 4.598 4.320 -0.000 0.000 0.208 22 A C 0.880 178.373 177.584 -0.150 0.000 1.220 22 A CA 0.728 52.574 52.037 -0.318 0.000 0.900 22 A CB -0.503 17.937 19.000 -0.933 0.000 0.937 22 A HN 1.467 nan 8.150 nan 0.000 0.487 23 T N -0.505 114.019 114.554 -0.050 0.000 3.886 23 T HA -0.156 4.194 4.350 -0.000 0.000 0.371 23 T C 0.002 174.662 174.700 -0.065 0.000 0.760 23 T CA 1.087 63.164 62.100 -0.038 0.000 1.966 23 T CB -2.164 66.691 68.868 -0.023 0.000 1.793 23 T HN 0.537 nan 8.240 nan 0.000 0.798 24 E N 1.132 121.283 120.200 -0.083 0.000 4.616 24 E HA 0.546 4.896 4.350 -0.000 0.000 0.487 24 E C 0.596 177.167 176.600 -0.048 0.000 1.290 24 E CA -0.481 55.872 56.400 -0.078 0.000 3.081 24 E CB 0.284 29.928 29.700 -0.094 0.000 1.792 24 E HN 0.733 nan 8.360 nan 0.000 0.672 25 K N 0.759 121.134 120.400 -0.041 0.000 2.530 25 K HA 0.148 4.468 4.320 -0.000 0.000 0.328 25 K C -0.937 175.649 176.600 -0.024 0.000 1.266 25 K CA -0.253 56.016 56.287 -0.029 0.000 1.084 25 K CB 0.346 32.830 32.500 -0.026 0.000 1.379 25 K HN 0.239 nan 8.250 nan 0.000 0.491 26 N N 1.542 120.230 118.700 -0.020 0.000 2.381 26 N HA 0.336 5.076 4.740 -0.000 0.000 0.289 26 N C 0.074 175.577 175.510 -0.012 0.000 1.288 26 N CA -0.254 52.786 53.050 -0.016 0.000 0.960 26 N CB 0.435 38.915 38.487 -0.012 0.000 1.116 26 N HN 0.436 nan 8.380 nan 0.000 0.557 27 K N 0.487 120.881 120.400 -0.010 0.000 2.644 27 K HA 0.200 4.520 4.320 -0.000 0.000 0.198 27 K C 0.654 177.251 176.600 -0.006 0.000 1.113 27 K CA -0.355 55.927 56.287 -0.008 0.000 1.073 27 K CB 0.818 33.313 32.500 -0.007 0.000 0.811 27 K HN 0.520 nan 8.250 nan 0.000 0.508 28 R N 1.261 121.758 120.500 -0.005 0.000 3.574 28 R HA -0.387 3.953 4.340 -0.000 0.000 0.550 28 R C 1.258 177.556 176.300 -0.003 0.000 0.241 28 R CA 2.479 58.576 56.100 -0.004 0.000 1.680 28 R CB -0.884 29.413 30.300 -0.004 0.000 0.852 28 R HN 0.227 nan 8.270 nan 0.000 0.613 29 N N -0.009 118.689 118.700 -0.003 0.000 2.111 29 N HA -0.138 4.602 4.740 -0.000 0.000 0.197 29 N C 0.167 175.676 175.510 -0.002 0.000 1.011 29 N CA 2.110 55.158 53.050 -0.002 0.000 0.880 29 N CB -0.638 37.847 38.487 -0.002 0.000 1.031 29 N HN 0.503 nan 8.380 nan 0.000 0.444 30 T N 3.384 117.936 114.554 -0.003 0.000 2.771 30 T HA 0.154 4.504 4.350 -0.000 0.000 0.277 30 T C -2.406 172.293 174.700 -0.003 0.000 0.919 30 T CA -1.012 61.087 62.100 -0.003 0.000 1.163 30 T CB 0.526 69.392 68.868 -0.004 0.000 0.876 30 T HN 0.068 nan 8.240 nan 0.000 0.545 31 P HA -0.195 nan 4.420 nan 0.000 0.210 31 P C -0.075 177.224 177.300 -0.002 0.000 0.974 31 P CA 0.837 63.936 63.100 -0.001 0.000 0.899 31 P CB -0.052 31.647 31.700 -0.001 0.000 0.907 32 N N 2.313 121.012 118.700 -0.001 0.000 3.600 32 N HA 0.504 5.244 4.740 -0.000 0.000 0.351 32 N C -1.298 174.213 175.510 0.000 0.000 1.614 32 N CA -0.460 52.589 53.050 -0.002 0.000 0.664 32 N CB 0.934 39.419 38.487 -0.003 0.000 2.485 32 N HN -0.064 nan 8.380 nan 0.000 0.629 33 K N 0.310 120.710 120.400 0.000 0.000 7.265 33 K HA -0.126 4.194 4.320 -0.000 0.000 0.656 33 K C -0.841 175.762 176.600 0.004 0.000 2.578 33 K CA 0.796 57.085 56.287 0.002 0.000 1.945 33 K CB -1.206 31.296 32.500 0.002 0.000 2.193 33 K HN 0.800 nan 8.250 nan 0.000 0.248 34 L N -0.835 120.391 121.223 0.005 0.000 3.610 34 L HA -0.217 4.123 4.340 -0.000 0.000 0.425 34 L C 0.462 177.337 176.870 0.007 0.000 1.254 34 L CA 0.743 55.587 54.840 0.007 0.000 0.874 34 L CB -0.866 41.197 42.059 0.007 0.000 1.932 34 L HN 0.725 nan 8.230 nan 0.000 0.790 35 E N 2.370 122.573 120.200 0.006 0.000 2.354 35 E HA 0.675 5.025 4.350 -0.000 0.000 0.269 35 E C -0.195 176.411 176.600 0.010 0.000 1.036 35 E CA -0.050 56.352 56.400 0.003 0.000 0.876 35 E CB 0.845 30.543 29.700 -0.004 0.000 1.009 35 E HN 0.304 nan 8.360 nan 0.000 0.416 36 L N 1.117 122.347 121.223 0.012 0.000 3.077 36 L HA 0.642 4.982 4.340 -0.000 0.000 0.254 36 L C -1.356 175.535 176.870 0.034 0.000 0.959 36 L CA -0.992 53.866 54.840 0.030 0.000 1.030 36 L CB 1.369 43.450 42.059 0.036 0.000 1.679 36 L HN 0.562 nan 8.230 nan 0.000 0.468 37 R N 1.513 122.044 120.500 0.052 0.000 2.736 37 R HA 0.248 4.588 4.340 -0.000 0.000 0.250 37 R C -1.389 174.958 176.300 0.078 0.000 1.098 37 R CA -0.998 55.133 56.100 0.052 0.000 0.978 37 R CB 2.035 32.346 30.300 0.017 0.000 1.263 37 R HN 0.780 nan 8.270 nan 0.000 0.460 38 K N 3.049 123.512 120.400 0.104 0.000 2.364 38 K HA -0.172 4.148 4.320 -0.000 0.000 0.265 38 K C -1.183 175.434 176.600 0.027 0.000 1.189 38 K CA 1.010 57.377 56.287 0.133 0.000 1.224 38 K CB 0.106 32.701 32.500 0.158 0.000 0.813 38 K HN 0.370 nan 8.250 nan 0.000 0.490 39 Y N 3.305 123.411 120.300 -0.323 0.000 2.633 39 Y HA 0.409 4.959 4.550 -0.000 0.000 0.339 39 Y C -0.946 174.463 175.900 -0.819 0.000 1.045 39 Y CA -1.673 56.012 58.100 -0.692 0.000 1.098 39 Y CB 1.367 39.136 38.460 -1.151 0.000 1.296 39 Y HN 0.627 nan 8.280 nan 0.000 0.494 40 C N 7.785 126.296 119.300 -1.314 0.000 2.255 40 C HA 0.655 5.115 4.460 -0.000 0.000 0.326 40 C C -2.448 172.287 174.990 -0.426 0.000 1.258 40 C CA -2.049 56.449 59.018 -0.867 0.000 1.676 40 C CB -0.223 27.144 27.740 -0.622 0.000 2.314 40 C HN 0.621 nan 8.230 nan 0.000 0.509 41 P HA 0.133 nan 4.420 nan 0.000 0.278 41 P C 0.206 177.653 177.300 0.245 0.000 1.266 41 P CA -0.270 62.947 63.100 0.195 0.000 0.807 41 P CB 0.873 32.692 31.700 0.200 0.000 1.094 42 W N 0.339 121.653 121.300 0.024 0.000 2.704 42 W HA 0.111 4.771 4.660 -0.000 0.000 0.266 42 W C 0.531 177.058 176.519 0.013 0.000 1.266 42 W CA -0.241 57.111 57.345 0.013 0.000 1.377 42 W CB 0.391 29.866 29.460 0.024 0.000 1.082 42 W HN 0.169 nan 8.180 nan 0.000 0.608 43 C N 4.321 123.748 119.300 0.212 0.000 2.262 43 C HA 0.433 4.893 4.460 -0.000 0.000 0.413 43 C C 0.206 175.238 174.990 0.071 0.000 1.019 43 C CA -0.119 58.932 59.018 0.055 0.000 1.320 43 C CB -2.467 25.291 27.740 0.031 0.000 1.657 43 C HN 0.363 nan 8.230 nan 0.000 0.510 44 R N 2.214 122.756 120.500 0.071 0.000 3.927 44 R HA -0.098 4.242 4.340 -0.000 0.000 0.474 44 R C -0.670 175.711 176.300 0.135 0.000 0.243 44 R CA 0.668 56.814 56.100 0.077 0.000 1.488 44 R CB -0.045 30.279 30.300 0.040 0.000 1.110 44 R HN 0.650 nan 8.270 nan 0.000 0.513 45 K N 2.020 122.492 120.400 0.120 0.000 2.087 45 K HA 0.257 4.577 4.320 -0.000 0.000 0.255 45 K C 0.309 177.008 176.600 0.164 0.000 0.988 45 K CA -0.451 55.934 56.287 0.165 0.000 0.915 45 K CB 0.603 33.163 32.500 0.100 0.000 1.043 45 K HN 0.754 nan 8.250 nan 0.000 0.457 46 H N -0.938 118.161 119.070 0.048 0.000 2.408 46 H HA 0.326 4.882 4.556 -0.000 0.000 0.345 46 H C 0.006 175.356 175.328 0.037 0.000 1.547 46 H CA -0.144 55.939 56.048 0.059 0.000 1.447 46 H CB 0.118 29.934 29.762 0.091 0.000 1.686 46 H HN 0.400 nan 8.280 nan 0.000 0.625 47 T N -0.520 114.237 114.554 0.339 0.000 1.938 47 T HA 0.194 4.544 4.350 -0.000 0.000 0.190 47 T C 1.797 176.701 174.700 0.341 0.000 0.738 47 T CA 0.748 62.988 62.100 0.234 0.000 1.390 47 T CB -0.492 68.403 68.868 0.046 0.000 3.294 47 T HN 0.546 nan 8.240 nan 0.000 0.416 48 V N -1.593 118.465 119.914 0.241 0.000 2.788 48 V HA 0.340 4.460 4.120 -0.000 0.000 0.241 48 V C -0.217 176.116 176.094 0.398 0.000 1.083 48 V CA 0.342 62.806 62.300 0.273 0.000 1.103 48 V CB -1.360 30.538 31.823 0.125 0.000 0.800 48 V HN 0.831 nan 8.190 nan 0.000 0.476 49 H N 0.660 119.751 119.070 0.035 0.000 3.897 49 H HA -0.028 4.528 4.556 -0.000 0.000 0.298 49 H C 0.461 175.782 175.328 -0.012 0.000 0.767 49 H CA 0.550 56.602 56.048 0.006 0.000 0.870 49 H CB -0.599 29.167 29.762 0.007 0.000 1.357 49 H HN 0.466 nan 8.280 nan 0.000 0.324 50 R N 2.000 122.533 120.500 0.056 0.000 2.716 50 R HA 0.223 4.563 4.340 -0.000 0.000 0.202 50 R C 1.577 177.896 176.300 0.031 0.000 1.114 50 R CA 0.023 56.143 56.100 0.034 0.000 1.084 50 R CB 0.151 30.459 30.300 0.013 0.000 1.282 50 R HN 0.808 nan 8.270 nan 0.000 0.506 51 E N 0.280 120.494 120.200 0.023 0.000 3.400 51 E HA 0.198 4.548 4.350 -0.000 0.000 0.416 51 E C -0.336 176.287 176.600 0.038 0.000 0.439 51 E CA -0.584 55.830 56.400 0.023 0.000 2.569 51 E CB -0.318 29.391 29.700 0.015 0.000 2.190 51 E HN 0.067 nan 8.360 nan 0.000 0.497 52 V N -0.412 119.523 119.914 0.035 0.000 3.327 52 V HA 0.225 4.345 4.120 -0.000 0.000 0.455 52 V C -0.195 175.934 176.094 0.059 0.000 0.681 52 V CA 1.005 63.333 62.300 0.047 0.000 1.970 52 V CB -2.175 29.684 31.823 0.060 0.000 2.431 52 V HN 1.236 nan 8.190 nan 0.000 0.494 53 K N 0.000 120.421 120.400 0.035 0.000 2.780 53 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 53 K CA 0.000 nan 56.287 nan 0.000 0.838 53 K CB 0.000 nan 32.500 nan 0.000 1.064 53 K HN 0.000 nan 8.250 nan 0.000 0.543