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 2j03_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 4.476 125.690 121.223 -0.016 0.000 2.385 10 L HA 0.332 4.672 4.340 -0.000 0.000 0.285 10 L C 0.014 176.872 176.870 -0.019 0.000 1.125 10 L CA 0.278 55.106 54.840 -0.020 0.000 0.890 10 L CB -0.159 41.886 42.059 -0.023 0.000 1.251 10 L HN 0.365 nan 8.230 nan 0.000 0.445 11 L N 3.640 124.851 121.223 -0.020 0.000 2.352 11 L HA 0.577 4.917 4.340 -0.000 0.000 0.269 11 L C 0.353 177.215 176.870 -0.014 0.000 1.034 11 L CA -0.195 54.636 54.840 -0.014 0.000 0.806 11 L CB 2.065 44.114 42.059 -0.018 0.000 1.244 11 L HN 0.701 nan 8.230 nan 0.000 0.447 12 E N 0.500 120.708 120.200 0.012 0.000 2.392 12 E HA 0.398 4.748 4.350 -0.000 0.000 0.279 12 E C -1.774 174.864 176.600 0.063 0.000 0.964 12 E CA -0.786 55.642 56.400 0.046 0.000 0.777 12 E CB 1.496 31.268 29.700 0.120 0.000 1.249 12 E HN 0.376 nan 8.360 nan 0.000 0.449 13 C N 1.772 121.091 119.300 0.033 0.000 2.271 13 C HA 0.466 4.926 4.460 -0.000 0.000 0.323 13 C C 0.354 175.378 174.990 0.057 0.000 1.245 13 C CA -0.569 58.469 59.018 0.035 0.000 1.548 13 C CB 0.345 28.063 27.740 -0.036 0.000 2.214 13 C HN 0.716 nan 8.230 nan 0.000 0.477 14 T N 3.030 117.589 114.554 0.009 0.000 2.863 14 T HA 0.096 4.446 4.350 -0.000 0.000 0.299 14 T C 0.267 174.880 174.700 -0.145 0.000 0.973 14 T CA 0.023 62.052 62.100 -0.118 0.000 0.994 14 T CB -0.244 68.584 68.868 -0.068 0.000 0.961 14 T HN 0.848 nan 8.240 nan 0.000 0.552 15 E N 4.610 124.647 120.200 -0.272 0.000 2.905 15 E HA -0.054 4.296 4.350 -0.000 0.000 0.240 15 E C 0.580 177.042 176.600 -0.230 0.000 0.990 15 E CA -0.506 55.617 56.400 -0.461 0.000 0.954 15 E CB -0.221 29.131 29.700 -0.582 0.000 0.908 15 E HN 0.878 nan 8.360 nan 0.000 0.532 16 C N 5.816 125.020 119.300 -0.160 0.000 2.419 16 C HA 0.074 4.534 4.460 -0.000 0.000 0.398 16 C C 0.507 175.451 174.990 -0.077 0.000 1.498 16 C CA -0.788 58.178 59.018 -0.088 0.000 1.494 16 C CB -0.432 27.276 27.740 -0.054 0.000 2.485 16 C HN 0.921 nan 8.230 nan 0.000 0.608 17 K N 2.022 122.386 120.400 -0.059 0.000 3.299 17 K HA -0.136 4.184 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 1.504 57.765 56.287 -0.044 0.000 0.833 17 K CB -1.422 31.058 32.500 -0.034 0.000 1.330 17 K HN 1.052 nan 8.250 nan 0.000 0.510 18 R N -1.557 118.901 120.500 -0.069 0.000 3.519 18 R HA 0.412 4.752 4.340 -0.000 0.000 0.259 18 R C 0.503 176.742 176.300 -0.101 0.000 0.988 18 R CA -1.017 55.042 56.100 -0.069 0.000 0.836 18 R CB 0.615 30.874 30.300 -0.069 0.000 1.632 18 R HN 0.032 nan 8.270 nan 0.000 0.406 19 R N 1.358 121.791 120.500 -0.112 0.000 2.893 19 R HA 0.443 4.783 4.340 -0.000 0.000 0.159 19 R C -0.082 176.013 176.300 -0.342 0.000 1.366 19 R CA -0.344 55.637 56.100 -0.199 0.000 0.929 19 R CB -0.600 29.662 30.300 -0.062 0.000 1.796 19 R HN 0.829 nan 8.270 nan 0.000 0.464 20 N N -2.009 116.479 118.700 -0.354 0.000 5.131 20 N HA -0.217 4.523 4.740 -0.000 0.000 0.362 20 N C -1.792 173.313 175.510 -0.676 0.000 1.524 20 N CA 0.388 53.301 53.050 -0.229 0.000 2.717 20 N CB -0.207 38.303 38.487 0.038 0.000 0.499 20 N HN 0.488 nan 8.380 nan 0.000 0.748 21 Y N -0.723 119.666 120.300 0.149 0.000 2.609 21 Y HA 0.628 5.178 4.550 0.000 0.000 0.336 21 Y C 0.501 176.414 175.900 0.021 0.000 1.129 21 Y CA -0.035 58.110 58.100 0.075 0.000 1.040 21 Y CB 1.713 40.194 38.460 0.035 0.000 1.310 21 Y HN 0.666 nan 8.280 nan 0.000 0.460 22 A N -0.124 122.690 122.820 -0.010 0.000 2.192 22 A HA 0.280 4.600 4.320 -0.000 0.000 0.208 22 A C 0.873 178.367 177.584 -0.150 0.000 1.220 22 A CA 0.728 52.575 52.037 -0.317 0.000 0.900 22 A CB -0.498 17.936 19.000 -0.942 0.000 0.937 22 A HN 1.467 nan 8.150 nan 0.000 0.487 23 T N -0.504 114.020 114.554 -0.050 0.000 3.886 23 T HA -0.155 4.195 4.350 -0.000 0.000 0.371 23 T C -0.001 174.660 174.700 -0.066 0.000 0.760 23 T CA 1.085 63.162 62.100 -0.038 0.000 1.966 23 T CB -2.167 66.687 68.868 -0.023 0.000 1.793 23 T HN 0.535 nan 8.240 nan 0.000 0.798 24 E N 1.131 121.282 120.200 -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 -0.484 55.868 56.400 -0.079 0.000 3.081 24 E CB 0.283 29.926 29.700 -0.095 0.000 1.792 24 E HN 0.729 nan 8.360 nan 0.000 0.672 25 K N 0.764 121.139 120.400 -0.041 0.000 2.530 25 K HA 0.148 4.468 4.320 -0.000 0.000 0.328 25 K C -0.923 175.662 176.600 -0.024 0.000 1.266 25 K CA -0.250 56.020 56.287 -0.029 0.000 1.084 25 K CB 0.340 32.824 32.500 -0.027 0.000 1.379 25 K HN 0.240 nan 8.250 nan 0.000 0.491 26 N N 1.512 120.200 118.700 -0.020 0.000 2.385 26 N HA 0.334 5.074 4.740 -0.000 0.000 0.291 26 N C 0.088 175.591 175.510 -0.012 0.000 1.298 26 N CA -0.240 52.800 53.050 -0.016 0.000 0.955 26 N CB 0.427 38.907 38.487 -0.012 0.000 1.096 26 N HN 0.433 nan 8.380 nan 0.000 0.543 27 K N 0.466 120.861 120.400 -0.010 0.000 2.644 27 K HA 0.199 4.519 4.320 -0.000 0.000 0.198 27 K C 0.647 177.243 176.600 -0.006 0.000 1.113 27 K CA -0.350 55.932 56.287 -0.008 0.000 1.073 27 K CB 0.834 33.329 32.500 -0.007 0.000 0.811 27 K HN 0.518 nan 8.250 nan 0.000 0.508 28 R N 1.257 121.754 120.500 -0.005 0.000 3.574 28 R HA -0.387 3.953 4.340 -0.000 0.000 0.550 28 R C 1.259 177.557 176.300 -0.003 0.000 0.241 28 R CA 2.480 58.578 56.100 -0.004 0.000 1.680 28 R CB -0.888 29.410 30.300 -0.004 0.000 0.852 28 R HN 0.225 nan 8.270 nan 0.000 0.613 29 N N -0.008 118.691 118.700 -0.003 0.000 2.111 29 N HA -0.138 4.602 4.740 -0.000 0.000 0.197 29 N C 0.167 175.675 175.510 -0.002 0.000 1.011 29 N CA 2.110 55.159 53.050 -0.002 0.000 0.880 29 N CB -0.641 37.845 38.487 -0.002 0.000 1.031 29 N HN 0.503 nan 8.380 nan 0.000 0.444 30 T N 3.405 117.958 114.554 -0.003 0.000 2.771 30 T HA 0.151 4.501 4.350 -0.000 0.000 0.277 30 T C -2.405 172.293 174.700 -0.003 0.000 0.919 30 T CA -1.005 61.093 62.100 -0.003 0.000 1.163 30 T CB 0.520 69.386 68.868 -0.004 0.000 0.876 30 T HN 0.070 nan 8.240 nan 0.000 0.545 31 P HA -0.195 nan 4.420 nan 0.000 0.210 31 P C -0.074 177.225 177.300 -0.002 0.000 0.974 31 P CA 0.834 63.934 63.100 -0.001 0.000 0.899 31 P CB -0.051 31.648 31.700 -0.001 0.000 0.907 32 N N 2.323 121.022 118.700 -0.001 0.000 3.600 32 N HA 0.504 5.244 4.740 -0.000 0.000 0.351 32 N C -1.290 174.220 175.510 0.000 0.000 1.614 32 N CA -0.459 52.590 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 -0.065 nan 8.380 nan 0.000 0.629 33 K N 0.307 120.708 120.400 0.000 0.000 7.265 33 K HA -0.126 4.194 4.320 -0.000 0.000 0.656 33 K C -0.839 175.763 176.600 0.004 0.000 2.578 33 K CA 0.790 57.078 56.287 0.002 0.000 1.945 33 K CB -1.207 31.294 32.500 0.002 0.000 2.193 33 K HN 0.800 nan 8.250 nan 0.000 0.248 34 L N -0.841 120.385 121.223 0.005 0.000 3.610 34 L HA -0.218 4.122 4.340 -0.000 0.000 0.425 34 L C 0.462 177.337 176.870 0.008 0.000 1.254 34 L CA 0.746 55.591 54.840 0.007 0.000 0.874 34 L CB -0.869 41.194 42.059 0.007 0.000 1.932 34 L HN 0.725 nan 8.230 nan 0.000 0.790 35 E N 2.373 122.576 120.200 0.006 0.000 2.338 35 E HA 0.678 5.028 4.350 -0.000 0.000 0.272 35 E C -0.195 176.411 176.600 0.010 0.000 1.029 35 E CA -0.057 56.344 56.400 0.003 0.000 0.872 35 E CB 0.850 30.547 29.700 -0.004 0.000 1.015 35 E HN 0.305 nan 8.360 nan 0.000 0.417 36 L N 1.116 122.347 121.223 0.012 0.000 3.077 36 L HA 0.642 4.982 4.340 -0.000 0.000 0.254 36 L C -1.364 175.526 176.870 0.034 0.000 0.959 36 L CA -0.994 53.864 54.840 0.030 0.000 1.030 36 L CB 1.370 43.451 42.059 0.036 0.000 1.679 36 L HN 0.563 nan 8.230 nan 0.000 0.468 37 R N 1.511 122.042 120.500 0.052 0.000 2.736 37 R HA 0.248 4.588 4.340 -0.000 0.000 0.250 37 R C -1.392 174.954 176.300 0.078 0.000 1.098 37 R CA -0.997 55.134 56.100 0.051 0.000 0.978 37 R CB 2.033 32.343 30.300 0.017 0.000 1.263 37 R HN 0.779 nan 8.270 nan 0.000 0.460 38 K N 3.043 123.505 120.400 0.104 0.000 2.364 38 K HA -0.171 4.149 4.320 -0.000 0.000 0.265 38 K C -1.184 175.433 176.600 0.027 0.000 1.189 38 K CA 1.013 57.380 56.287 0.133 0.000 1.224 38 K CB 0.111 32.706 32.500 0.158 0.000 0.813 38 K HN 0.371 nan 8.250 nan 0.000 0.490 39 Y N 3.310 123.418 120.300 -0.321 0.000 2.633 39 Y HA 0.406 4.956 4.550 -0.000 0.000 0.339 39 Y C -0.945 174.470 175.900 -0.809 0.000 1.045 39 Y CA -1.673 56.015 58.100 -0.686 0.000 1.098 39 Y CB 1.367 39.143 38.460 -1.140 0.000 1.296 39 Y HN 0.629 nan 8.280 nan 0.000 0.494 40 C N 7.815 126.333 119.300 -1.303 0.000 2.255 40 C HA 0.654 5.114 4.460 -0.000 0.000 0.326 40 C C -2.446 172.289 174.990 -0.426 0.000 1.258 40 C CA -2.044 56.458 59.018 -0.861 0.000 1.676 40 C CB -0.244 27.122 27.740 -0.623 0.000 2.314 40 C HN 0.618 nan 8.230 nan 0.000 0.509 41 P HA 0.134 nan 4.420 nan 0.000 0.278 41 P C 0.209 177.656 177.300 0.244 0.000 1.266 41 P CA -0.275 62.942 63.100 0.195 0.000 0.807 41 P CB 0.870 32.691 31.700 0.201 0.000 1.094 42 W N 0.336 121.650 121.300 0.023 0.000 2.704 42 W HA 0.109 4.769 4.660 -0.000 0.000 0.266 42 W C 0.536 177.063 176.519 0.013 0.000 1.266 42 W CA -0.238 57.114 57.345 0.012 0.000 1.377 42 W CB 0.388 29.862 29.460 0.024 0.000 1.082 42 W HN 0.170 nan 8.180 nan 0.000 0.608 43 C N 4.341 123.768 119.300 0.212 0.000 2.262 43 C HA 0.432 4.892 4.460 -0.000 0.000 0.413 43 C C 0.215 175.248 174.990 0.071 0.000 1.019 43 C CA -0.121 58.930 59.018 0.055 0.000 1.320 43 C CB -2.464 25.294 27.740 0.031 0.000 1.657 43 C HN 0.365 nan 8.230 nan 0.000 0.510 44 R N 2.234 122.777 120.500 0.071 0.000 3.927 44 R HA -0.098 4.242 4.340 -0.000 0.000 0.474 44 R C -0.673 175.708 176.300 0.134 0.000 0.243 44 R CA 0.670 56.816 56.100 0.077 0.000 1.488 44 R CB -0.046 30.277 30.300 0.039 0.000 1.110 44 R HN 0.655 nan 8.270 nan 0.000 0.513 45 K N 2.002 122.473 120.400 0.119 0.000 2.087 45 K HA 0.260 4.580 4.320 -0.000 0.000 0.255 45 K C 0.305 177.002 176.600 0.162 0.000 0.988 45 K CA -0.458 55.928 56.287 0.164 0.000 0.915 45 K CB 0.616 33.176 32.500 0.099 0.000 1.043 45 K HN 0.754 nan 8.250 nan 0.000 0.457 46 H N -0.937 118.162 119.070 0.048 0.000 2.408 46 H HA 0.327 4.883 4.556 -0.000 0.000 0.345 46 H C 0.008 175.359 175.328 0.037 0.000 1.547 46 H CA -0.145 55.938 56.048 0.059 0.000 1.447 46 H CB 0.110 29.927 29.762 0.090 0.000 1.686 46 H HN 0.399 nan 8.280 nan 0.000 0.625 47 T N -0.529 114.231 114.554 0.343 0.000 1.938 47 T HA 0.195 4.545 4.350 -0.000 0.000 0.190 47 T C 1.793 176.697 174.700 0.341 0.000 0.738 47 T CA 0.751 62.993 62.100 0.237 0.000 1.390 47 T CB -0.490 68.406 68.868 0.046 0.000 3.294 47 T HN 0.547 nan 8.240 nan 0.000 0.416 48 V N -1.614 118.446 119.914 0.243 0.000 2.788 48 V HA 0.342 4.462 4.120 -0.000 0.000 0.241 48 V C -0.221 176.114 176.094 0.401 0.000 1.083 48 V CA 0.322 62.787 62.300 0.275 0.000 1.103 48 V CB -1.356 30.542 31.823 0.125 0.000 0.800 48 V HN 0.830 nan 8.190 nan 0.000 0.476 49 H N 0.661 119.752 119.070 0.035 0.000 3.897 49 H HA -0.027 4.529 4.556 -0.000 0.000 0.298 49 H C 0.455 175.776 175.328 -0.012 0.000 0.767 49 H CA 0.560 56.612 56.048 0.007 0.000 0.870 49 H CB -0.572 29.195 29.762 0.008 0.000 1.357 49 H HN 0.466 nan 8.280 nan 0.000 0.324 50 R N 1.997 122.531 120.500 0.057 0.000 2.568 50 R HA 0.231 4.571 4.340 -0.000 0.000 0.206 50 R C 1.566 177.885 176.300 0.032 0.000 1.178 50 R CA 0.003 56.124 56.100 0.035 0.000 1.040 50 R CB 0.155 30.463 30.300 0.014 0.000 1.562 50 R HN 0.810 nan 8.270 nan 0.000 0.512 51 E N 0.290 120.505 120.200 0.024 0.000 3.400 51 E HA 0.201 4.551 4.350 -0.000 0.000 0.416 51 E C -0.339 176.284 176.600 0.039 0.000 0.439 51 E CA -0.588 55.827 56.400 0.024 0.000 2.569 51 E CB -0.310 29.399 29.700 0.016 0.000 2.190 51 E HN 0.067 nan 8.360 nan 0.000 0.497 52 V N -0.429 119.507 119.914 0.036 0.000 3.327 52 V HA 0.228 4.348 4.120 -0.000 0.000 0.455 52 V C -0.199 175.931 176.094 0.059 0.000 0.681 52 V CA 0.992 63.321 62.300 0.047 0.000 1.970 52 V CB -2.163 29.696 31.823 0.061 0.000 2.431 52 V HN 1.237 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