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 2xqe_1_6 DATA FIRST_RESID 5 DATA SEQUENCE VRIKLLLECT ECKRRNYATE KNKRNTPNKL ELRKYCPWCR KHTVHREVKI 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.092 176.094 -0.003 0.000 1.182 5 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 5 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 6 R N 1.425 121.924 120.500 -0.003 0.000 1.354 6 R HA -0.220 4.120 4.340 -0.000 0.000 0.055 6 R C 0.914 177.213 176.300 -0.002 0.000 0.949 6 R CA 2.215 58.314 56.100 -0.002 0.000 1.971 6 R CB -1.007 29.292 30.300 -0.002 0.000 0.284 6 R HN 0.556 nan 8.270 nan 0.000 0.723 7 I N -0.735 119.834 120.570 -0.002 0.000 4.864 7 I HA 0.042 4.212 4.170 -0.000 0.000 0.337 7 I C 1.646 177.761 176.117 -0.002 0.000 1.283 7 I CA -0.154 61.145 61.300 -0.002 0.000 1.350 7 I CB 0.442 38.441 38.000 -0.002 0.000 1.412 7 I HN -0.006 nan 8.210 nan 0.000 0.487 8 K N 1.600 121.999 120.400 -0.003 0.000 2.002 8 K HA 0.009 4.329 4.320 -0.000 0.000 0.209 8 K C 0.624 177.222 176.600 -0.004 0.000 1.048 8 K CA 1.213 57.498 56.287 -0.003 0.000 0.930 8 K CB 0.057 32.555 32.500 -0.003 0.000 0.714 8 K HN 0.039 nan 8.250 nan 0.000 0.438 9 L N 1.446 122.667 121.223 -0.004 0.000 2.445 9 L HA -0.159 4.181 4.340 -0.000 0.000 0.598 9 L C -1.412 175.456 176.870 -0.004 0.000 1.000 9 L CA -0.077 54.761 54.840 -0.004 0.000 1.297 9 L CB -0.907 41.150 42.059 -0.003 0.000 1.925 9 L HN 0.033 nan 8.230 nan 0.000 0.950 10 L N 5.235 126.456 121.223 -0.004 0.000 2.540 10 L HA 0.162 4.502 4.340 -0.000 0.000 0.276 10 L C 0.759 177.627 176.870 -0.003 0.000 1.212 10 L CA 0.488 55.325 54.840 -0.005 0.000 0.893 10 L CB 0.196 42.252 42.059 -0.005 0.000 1.138 10 L HN 0.484 nan 8.230 nan 0.000 0.491 11 L N 2.874 124.094 121.223 -0.004 0.000 2.286 11 L HA 0.599 4.939 4.340 -0.000 0.000 0.265 11 L C -0.456 176.418 176.870 0.007 0.000 1.012 11 L CA -0.505 54.333 54.840 -0.002 0.000 0.818 11 L CB 2.258 44.309 42.059 -0.014 0.000 1.337 11 L HN 0.651 nan 8.230 nan 0.000 0.438 12 E N 0.044 120.259 120.200 0.024 0.000 2.343 12 E HA 0.377 4.727 4.350 -0.000 0.000 0.278 12 E C -1.630 175.010 176.600 0.067 0.000 0.910 12 E CA -0.249 56.196 56.400 0.075 0.000 0.757 12 E CB 1.985 31.763 29.700 0.130 0.000 1.218 12 E HN 0.449 nan 8.360 nan 0.000 0.435 13 C N 1.906 121.236 119.300 0.050 0.000 2.319 13 C HA 0.624 5.084 4.460 -0.000 0.000 0.323 13 C C 0.269 175.250 174.990 -0.015 0.000 1.277 13 C CA -0.513 58.500 59.018 -0.008 0.000 1.517 13 C CB 1.114 28.742 27.740 -0.186 0.000 2.206 13 C HN 0.650 nan 8.230 nan 0.000 0.486 14 T N 1.143 115.641 114.554 -0.094 0.000 2.882 14 T HA 0.140 4.490 4.350 -0.000 0.000 0.287 14 T C 0.788 175.205 174.700 -0.472 0.000 0.992 14 T CA 0.028 61.948 62.100 -0.299 0.000 1.076 14 T CB 0.638 69.403 68.868 -0.173 0.000 0.961 14 T HN 0.850 nan 8.240 nan 0.000 0.490 15 E N 2.321 122.176 120.200 -0.575 0.000 2.321 15 E HA 0.046 4.396 4.350 -0.000 0.000 0.189 15 E C 0.673 177.004 176.600 -0.448 0.000 1.125 15 E CA -0.305 55.636 56.400 -0.767 0.000 1.005 15 E CB -0.992 28.469 29.700 -0.398 0.000 1.140 15 E HN 0.946 nan 8.360 nan 0.000 0.457 16 C N 0.919 120.022 119.300 -0.328 0.000 2.784 16 C HA -0.175 4.285 4.460 -0.000 0.000 0.202 16 C C 0.668 175.563 174.990 -0.158 0.000 1.460 16 C CA 0.253 59.156 59.018 -0.192 0.000 2.223 16 C CB -1.516 26.133 27.740 -0.152 0.000 1.466 16 C HN 0.392 nan 8.230 nan 0.000 0.380 17 K N 0.321 120.635 120.400 -0.144 0.000 2.338 17 K HA 0.024 4.344 4.320 -0.000 0.000 0.127 17 K C 0.745 177.292 176.600 -0.088 0.000 1.697 17 K CA 0.758 56.981 56.287 -0.105 0.000 1.017 17 K CB -0.129 32.297 32.500 -0.123 0.000 1.704 17 K HN 0.969 nan 8.250 nan 0.000 0.384 18 R N -1.450 118.990 120.500 -0.100 0.000 4.315 18 R HA 0.070 4.410 4.340 -0.000 0.000 0.096 18 R C 0.589 176.833 176.300 -0.093 0.000 0.691 18 R CA 0.015 56.071 56.100 -0.073 0.000 0.514 18 R CB 0.076 30.342 30.300 -0.056 0.000 1.431 18 R HN -0.012 nan 8.270 nan 0.000 0.336 19 R N 1.249 121.679 120.500 -0.116 0.000 2.242 19 R HA 0.336 4.676 4.340 -0.000 0.000 0.138 19 R C 0.258 176.206 176.300 -0.585 0.000 2.004 19 R CA 0.143 56.132 56.100 -0.185 0.000 1.618 19 R CB -0.895 29.434 30.300 0.049 0.000 1.371 19 R HN 0.603 nan 8.270 nan 0.000 0.480 20 N N 0.148 118.616 118.700 -0.385 0.000 4.967 20 N HA -0.268 4.472 4.740 -0.000 0.000 0.351 20 N C -1.643 173.317 175.510 -0.917 0.000 1.090 20 N CA 1.426 54.290 53.050 -0.310 0.000 2.869 20 N CB -0.061 38.432 38.487 0.011 0.000 0.457 20 N HN 0.398 nan 8.380 nan 0.000 0.834 21 Y N -0.655 119.764 120.300 0.198 0.000 2.442 21 Y HA 0.578 5.128 4.550 0.000 0.000 0.330 21 Y C 0.604 176.575 175.900 0.119 0.000 1.100 21 Y CA -0.027 58.152 58.100 0.132 0.000 1.034 21 Y CB 1.510 40.018 38.460 0.080 0.000 1.285 21 Y HN 0.690 nan 8.280 nan 0.000 0.440 22 A N 1.241 124.094 122.820 0.054 0.000 2.283 22 A HA 0.588 4.908 4.320 -0.000 0.000 0.225 22 A C 0.514 178.075 177.584 -0.037 0.000 2.109 22 A CA 0.713 52.654 52.037 -0.159 0.000 0.889 22 A CB -0.477 17.916 19.000 -1.012 0.000 1.437 22 A HN 1.482 nan 8.150 nan 0.000 0.595 23 T N -0.916 113.585 114.554 -0.088 0.000 2.243 23 T HA -0.029 4.321 4.350 -0.000 0.000 0.558 23 T C -0.520 174.157 174.700 -0.038 0.000 0.868 23 T CA 0.717 62.801 62.100 -0.027 0.000 2.962 23 T CB -1.773 67.109 68.868 0.024 0.000 1.827 23 T HN 0.614 nan 8.240 nan 0.000 0.523 24 E N 3.035 123.206 120.200 -0.049 0.000 4.050 24 E HA 0.714 5.064 4.350 -0.000 0.000 0.283 24 E C 0.399 176.986 176.600 -0.021 0.000 0.811 24 E CA -0.554 55.825 56.400 -0.035 0.000 1.609 24 E CB 0.521 30.193 29.700 -0.047 0.000 2.009 24 E HN 1.006 nan 8.360 nan 0.000 0.442 25 K N -0.020 120.368 120.400 -0.019 0.000 2.568 25 K HA 0.486 4.806 4.320 -0.000 0.000 0.273 25 K C -0.645 175.948 176.600 -0.012 0.000 0.951 25 K CA -0.626 55.654 56.287 -0.013 0.000 0.854 25 K CB 1.640 34.135 32.500 -0.009 0.000 1.424 25 K HN 0.018 nan 8.250 nan 0.000 0.427 26 N N 0.767 119.462 118.700 -0.009 0.000 2.996 26 N HA 0.419 5.159 4.740 -0.000 0.000 0.312 26 N C -0.955 174.552 175.510 -0.005 0.000 1.362 26 N CA -0.509 52.536 53.050 -0.007 0.000 0.714 26 N CB 0.206 38.689 38.487 -0.006 0.000 1.171 26 N HN 0.643 nan 8.380 nan 0.000 0.478 27 K N -0.023 120.375 120.400 -0.004 0.000 3.258 27 K HA 0.215 4.535 4.320 -0.000 0.000 0.166 27 K C 0.175 176.774 176.600 -0.002 0.000 1.376 27 K CA -0.049 56.236 56.287 -0.003 0.000 0.690 27 K CB -0.734 31.764 32.500 -0.003 0.000 1.095 27 K HN 0.450 nan 8.250 nan 0.000 0.437 28 R N 0.529 121.028 120.500 -0.002 0.000 2.431 28 R HA -0.384 3.956 4.340 -0.000 0.000 0.236 28 R C 0.996 177.295 176.300 -0.001 0.000 0.999 28 R CA 2.712 58.811 56.100 -0.002 0.000 0.876 28 R CB -0.275 30.024 30.300 -0.001 0.000 0.940 28 R HN 0.546 nan 8.270 nan 0.000 0.433 29 N N -0.582 118.118 118.700 -0.001 0.000 2.083 29 N HA -0.062 4.678 4.740 -0.000 0.000 0.190 29 N C 0.404 175.914 175.510 -0.001 0.000 1.047 29 N CA 1.426 54.475 53.050 -0.001 0.000 0.845 29 N CB -0.469 38.018 38.487 -0.001 0.000 1.025 29 N HN 0.268 nan 8.380 nan 0.000 0.428 30 T N 2.673 117.227 114.554 -0.001 0.000 2.716 30 T HA 0.024 4.374 4.350 -0.000 0.000 0.335 30 T C -2.336 172.364 174.700 -0.001 0.000 1.081 30 T CA -0.702 61.398 62.100 -0.001 0.000 1.073 30 T CB -0.123 68.744 68.868 -0.001 0.000 0.993 30 T HN 0.074 nan 8.240 nan 0.000 0.547 31 P HA -0.067 nan 4.420 nan 0.000 0.113 31 P C -0.462 176.837 177.300 -0.001 0.000 0.708 31 P CA 0.954 64.054 63.100 -0.001 0.000 1.193 31 P CB -0.409 31.291 31.700 -0.000 0.000 1.567 32 N N 1.507 120.207 118.700 -0.001 0.000 2.708 32 N HA 0.572 5.312 4.740 -0.000 0.000 0.257 32 N C -1.671 173.838 175.510 -0.001 0.000 1.373 32 N CA -0.719 52.330 53.050 -0.001 0.000 0.843 32 N CB 1.295 39.781 38.487 -0.002 0.000 1.503 32 N HN -0.227 nan 8.380 nan 0.000 0.504 33 K N 2.094 122.493 120.400 -0.001 0.000 1.310 33 K HA 0.060 4.380 4.320 -0.000 0.000 1.056 33 K C -1.663 174.937 176.600 -0.001 0.000 0.650 33 K CA -0.266 56.021 56.287 -0.001 0.000 0.795 33 K CB -1.213 31.287 32.500 -0.000 0.000 3.527 33 K HN 0.823 nan 8.250 nan 0.000 0.099 34 L N 0.673 121.896 121.223 -0.001 0.000 2.813 34 L HA -0.142 4.198 4.340 -0.000 0.000 0.698 34 L C 0.015 176.884 176.870 -0.001 0.000 1.303 34 L CA 0.278 55.118 54.840 -0.001 0.000 1.282 34 L CB -0.615 41.444 42.059 -0.000 0.000 2.019 34 L HN 0.606 nan 8.230 nan 0.000 0.903 35 E N 2.578 122.777 120.200 -0.002 0.000 2.159 35 E HA 0.455 4.805 4.350 -0.000 0.000 0.272 35 E C -0.586 176.013 176.600 -0.002 0.000 1.138 35 E CA 0.136 56.533 56.400 -0.005 0.000 0.915 35 E CB 0.740 30.434 29.700 -0.010 0.000 1.028 35 E HN 0.371 nan 8.360 nan 0.000 0.423 36 L N 5.084 126.309 121.223 0.003 0.000 2.372 36 L HA 0.656 4.996 4.340 -0.000 0.000 0.273 36 L C -1.215 175.668 176.870 0.021 0.000 0.989 36 L CA -0.767 54.080 54.840 0.013 0.000 0.841 36 L CB 0.831 42.896 42.059 0.010 0.000 1.225 36 L HN 0.375 nan 8.230 nan 0.000 0.414 37 R N 3.289 123.811 120.500 0.037 0.000 2.668 37 R HA 0.414 4.754 4.340 -0.000 0.000 0.272 37 R C -1.347 175.008 176.300 0.093 0.000 1.019 37 R CA -0.735 55.392 56.100 0.045 0.000 0.894 37 R CB 1.852 32.161 30.300 0.015 0.000 1.228 37 R HN 0.432 nan 8.270 nan 0.000 0.460 38 K N 2.708 123.163 120.400 0.092 0.000 2.379 38 K HA 0.157 4.477 4.320 -0.000 0.000 0.284 38 K C -1.091 175.595 176.600 0.143 0.000 1.044 38 K CA 0.149 56.510 56.287 0.123 0.000 0.974 38 K CB 0.698 33.246 32.500 0.081 0.000 0.962 38 K HN 0.611 nan 8.250 nan 0.000 0.474 39 Y N 1.561 121.819 120.300 -0.071 0.000 2.480 39 Y HA 0.132 4.682 4.550 -0.000 0.000 0.329 39 Y C -0.869 174.918 175.900 -0.188 0.000 1.127 39 Y CA -1.148 56.809 58.100 -0.239 0.000 1.037 39 Y CB 0.954 39.108 38.460 -0.511 0.000 1.320 39 Y HN 0.717 nan 8.280 nan 0.000 0.446 40 C N 8.573 127.631 119.300 -0.404 0.000 2.585 40 C HA 0.632 5.092 4.460 -0.000 0.000 0.406 40 C C -2.301 172.546 174.990 -0.238 0.000 1.312 40 C CA -1.234 57.643 59.018 -0.235 0.000 1.924 40 C CB -0.331 27.283 27.740 -0.210 0.000 2.578 40 C HN 0.723 nan 8.230 nan 0.000 0.580 41 P HA 0.268 nan 4.420 nan 0.000 0.284 41 P C -0.016 177.450 177.300 0.277 0.000 1.292 41 P CA -0.379 62.852 63.100 0.218 0.000 0.800 41 P CB 0.477 32.320 31.700 0.238 0.000 1.188 42 W N -0.230 121.098 121.300 0.046 0.000 3.013 42 W HA 0.167 4.827 4.660 -0.000 0.000 0.280 42 W C -0.654 175.886 176.519 0.035 0.000 1.249 42 W CA -0.238 57.125 57.345 0.030 0.000 1.577 42 W CB 0.496 29.982 29.460 0.044 0.000 1.057 42 W HN 0.080 nan 8.180 nan 0.000 0.613 43 C N 2.941 122.356 119.300 0.192 0.000 2.170 43 C HA 0.481 4.941 4.460 -0.000 0.000 0.339 43 C C -0.357 174.671 174.990 0.063 0.000 1.056 43 C CA -0.618 58.414 59.018 0.025 0.000 1.535 43 C CB -1.335 26.411 27.740 0.011 0.000 1.785 43 C HN 0.256 nan 8.230 nan 0.000 0.440 44 R N 2.447 122.991 120.500 0.073 0.000 1.884 44 R HA -0.127 4.213 4.340 -0.000 0.000 0.377 44 R C -0.340 176.095 176.300 0.225 0.000 1.211 44 R CA 0.541 56.721 56.100 0.133 0.000 1.026 44 R CB -0.302 30.078 30.300 0.134 0.000 3.052 44 R HN 0.782 nan 8.270 nan 0.000 0.489 45 K N 5.172 125.722 120.400 0.250 0.000 2.234 45 K HA 0.402 4.722 4.320 -0.000 0.000 0.282 45 K C 0.444 177.279 176.600 0.392 0.000 1.039 45 K CA 0.058 56.495 56.287 0.250 0.000 0.928 45 K CB 1.176 33.778 32.500 0.170 0.000 1.039 45 K HN 0.953 nan 8.250 nan 0.000 0.470 46 H N -0.746 118.364 119.070 0.066 0.000 6.127 46 H HA -0.044 4.512 4.556 -0.000 0.000 0.840 46 H C -1.302 174.065 175.328 0.065 0.000 1.907 46 H CA 0.032 56.112 56.048 0.054 0.000 1.374 46 H CB -1.662 28.122 29.762 0.036 0.000 4.602 46 H HN 0.705 nan 8.280 nan 0.000 0.681 47 T N -1.350 113.167 114.554 -0.060 0.000 2.804 47 T HA 0.708 5.058 4.350 -0.000 0.000 0.290 47 T C 0.486 175.257 174.700 0.118 0.000 1.099 47 T CA -0.127 61.938 62.100 -0.057 0.000 1.011 47 T CB 2.399 71.150 68.868 -0.196 0.000 1.291 47 T HN 0.643 nan 8.240 nan 0.000 0.523 48 V N -0.839 119.120 119.914 0.073 0.000 3.403 48 V HA 0.820 4.940 4.120 -0.000 0.000 0.305 48 V C -0.999 175.202 176.094 0.178 0.000 1.060 48 V CA -0.534 61.861 62.300 0.158 0.000 1.053 48 V CB 0.578 32.437 31.823 0.060 0.000 1.198 48 V HN 1.078 nan 8.190 nan 0.000 0.447 49 H N 0.121 119.184 119.070 -0.012 0.000 2.930 49 H HA 0.768 5.324 4.556 -0.000 0.000 0.371 49 H C -0.524 174.767 175.328 -0.062 0.000 1.169 49 H CA -0.627 55.390 56.048 -0.051 0.000 1.157 49 H CB 1.568 31.277 29.762 -0.088 0.000 1.789 49 H HN 0.671 nan 8.280 nan 0.000 0.547 50 R N 0.762 121.256 120.500 -0.009 0.000 2.782 50 R HA 0.371 4.711 4.340 -0.000 0.000 0.258 50 R C 0.037 176.333 176.300 -0.006 0.000 1.055 50 R CA -0.787 55.304 56.100 -0.015 0.000 1.065 50 R CB 1.518 31.795 30.300 -0.038 0.000 1.172 50 R HN 0.716 nan 8.270 nan 0.000 0.510 51 E N 0.009 120.207 120.200 -0.002 0.000 2.292 51 E HA 0.481 4.831 4.350 -0.000 0.000 0.258 51 E C -0.797 175.815 176.600 0.020 0.000 1.115 51 E CA -0.665 55.738 56.400 0.005 0.000 0.929 51 E CB 1.397 31.097 29.700 0.001 0.000 1.161 51 E HN 0.161 nan 8.360 nan 0.000 0.453 52 V N 0.275 120.209 119.914 0.033 0.000 3.209 52 V HA 0.187 4.307 4.120 -0.000 0.000 0.306 52 V C -0.901 175.216 176.094 0.037 0.000 1.707 52 V CA -0.145 62.183 62.300 0.046 0.000 0.982 52 V CB 1.739 33.616 31.823 0.090 0.000 1.040 52 V HN 0.842 nan 8.190 nan 0.000 0.485 53 K N 1.202 121.624 120.400 0.036 0.000 2.509 53 K HA 0.478 4.798 4.320 -0.000 0.000 0.205 53 K C 0.532 177.136 176.600 0.007 0.000 1.336 53 K CA 1.094 57.392 56.287 0.018 0.000 0.912 53 K CB 0.964 33.470 32.500 0.011 0.000 1.568 53 K HN 1.150 nan 8.250 nan 0.000 0.475 54 I N 0.000 120.570 120.570 -0.000 0.000 0.000 54 I HA 0.000 4.170 4.170 -0.000 0.000 0.000 54 I CA 0.000 61.284 61.300 -0.026 0.000 0.000 54 I CB 0.000 37.972 38.000 -0.047 0.000 0.000 54 I HN 0.000 nan 8.210 nan 0.000 0.000