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 1s72_1_U DATA FIRST_RESID 4 DATA SEQUENCE RECDYCGTDI EPGTGTMFVH KDGATTHFCS SKCENNADLG REARNLEWTD DATA SEQUENCE TAR 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.277 176.300 -0.038 0.000 0.893 4 R CA 0.000 56.060 56.100 -0.066 0.000 0.921 4 R CB 0.000 30.240 30.300 -0.101 0.000 0.687 5 E N 1.134 121.303 120.200 -0.051 0.000 2.199 5 E HA 0.234 4.584 4.350 -0.000 0.000 0.269 5 E C -0.965 175.635 176.600 -0.000 0.000 0.899 5 E CA -0.639 55.751 56.400 -0.016 0.000 0.772 5 E CB 1.837 31.523 29.700 -0.023 0.000 1.155 5 E HN 0.554 nan 8.360 nan 0.000 0.408 6 C N 5.127 124.454 119.300 0.044 0.000 2.648 6 C HA 0.039 4.499 4.460 -0.000 0.000 0.406 6 C C 1.068 176.081 174.990 0.039 0.000 1.406 6 C CA -0.321 58.743 59.018 0.076 0.000 1.610 6 C CB -0.825 27.004 27.740 0.149 0.000 2.451 6 C HN 0.755 nan 8.230 nan 0.000 0.608 7 D N 2.924 123.322 120.400 -0.002 0.000 2.403 7 D HA -0.091 4.549 4.640 -0.000 0.000 0.227 7 D C 0.912 177.216 176.300 0.007 0.000 0.995 7 D CA 1.339 55.324 54.000 -0.025 0.000 0.928 7 D CB 0.092 40.864 40.800 -0.047 0.000 0.887 7 D HN 0.898 nan 8.370 nan 0.000 0.529 8 Y N 0.279 120.531 120.300 -0.081 0.000 2.488 8 Y HA -0.051 4.499 4.550 -0.000 0.000 0.262 8 Y C 2.496 178.386 175.900 -0.016 0.000 1.108 8 Y CA 0.858 58.952 58.100 -0.009 0.000 1.299 8 Y CB -0.529 38.011 38.460 0.134 0.000 1.231 8 Y HN 0.116 nan 8.280 nan 0.000 0.507 9 C N -0.215 119.143 119.300 0.096 0.000 2.485 9 C HA 0.493 4.953 4.460 -0.000 0.000 0.277 9 C C 2.033 176.985 174.990 -0.063 0.000 1.376 9 C CA 0.746 59.724 59.018 -0.065 0.000 1.759 9 C CB -0.342 27.485 27.740 0.146 0.000 1.970 9 C HN 0.972 nan 8.230 nan 0.000 0.509 10 G N 0.659 109.459 108.800 0.000 0.000 2.254 10 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.225 10 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.225 10 G C 0.375 175.287 174.900 0.022 0.000 1.003 10 G CA 0.783 45.877 45.100 -0.011 0.000 0.622 10 G HN 1.193 nan 8.290 nan 0.000 0.507 11 T N 0.075 114.663 114.554 0.058 0.000 2.748 11 T HA 0.441 4.791 4.350 -0.000 0.000 0.304 11 T C -0.074 174.660 174.700 0.056 0.000 1.041 11 T CA 0.285 62.423 62.100 0.064 0.000 1.033 11 T CB 1.148 70.074 68.868 0.096 0.000 0.995 11 T HN 0.160 nan 8.240 nan 0.000 0.536 12 D N 0.820 121.247 120.400 0.046 0.000 2.350 12 D HA 0.237 4.877 4.640 -0.000 0.000 0.249 12 D C 0.184 176.515 176.300 0.051 0.000 1.119 12 D CA -0.028 53.994 54.000 0.037 0.000 0.886 12 D CB 0.790 41.605 40.800 0.026 0.000 1.195 12 D HN 0.495 nan 8.370 nan 0.000 0.437 13 I N 2.128 122.727 120.570 0.048 0.000 2.337 13 I HA -0.032 4.138 4.170 -0.000 0.000 0.291 13 I C 0.823 176.970 176.117 0.050 0.000 1.046 13 I CA -0.507 60.832 61.300 0.064 0.000 1.324 13 I CB 0.614 38.659 38.000 0.075 0.000 1.409 13 I HN 0.226 nan 8.210 nan 0.000 0.494 14 E N 10.850 131.082 120.200 0.052 0.000 2.585 14 E HA 0.039 4.389 4.350 -0.000 0.000 0.252 14 E C -2.143 174.482 176.600 0.042 0.000 0.981 14 E CA -1.154 55.271 56.400 0.042 0.000 0.943 14 E CB 0.349 30.073 29.700 0.041 0.000 0.923 14 E HN 0.217 nan 8.360 nan 0.000 0.486 15 P HA 0.047 nan 4.420 nan 0.000 0.266 15 P C 0.345 177.665 177.300 0.035 0.000 1.193 15 P CA 0.853 63.972 63.100 0.032 0.000 0.770 15 P CB 0.567 32.281 31.700 0.023 0.000 0.836 16 G N 0.581 109.405 108.800 0.039 0.000 2.246 16 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.273 16 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.273 16 G C -0.085 174.840 174.900 0.042 0.000 1.055 16 G CA 0.279 45.401 45.100 0.037 0.000 0.851 16 G HN 0.787 nan 8.290 nan 0.000 0.500 17 T N -1.437 113.149 114.554 0.054 0.000 2.840 17 T HA 0.864 5.214 4.350 -0.000 0.000 0.317 17 T C 0.433 175.183 174.700 0.083 0.000 1.401 17 T CA 0.815 62.950 62.100 0.060 0.000 1.028 17 T CB 1.833 70.734 68.868 0.056 0.000 1.317 17 T HN 2.210 nan 8.240 nan 0.000 0.495 18 G N 1.042 109.895 108.800 0.088 0.000 2.756 18 G HA2 0.138 4.098 3.960 -0.000 0.000 0.678 18 G HA3 0.138 4.098 3.960 -0.000 0.000 0.678 18 G C -0.740 174.235 174.900 0.125 0.000 1.349 18 G CA -0.447 44.727 45.100 0.123 0.000 0.847 18 G HN 0.912 nan 8.290 nan 0.000 0.548 19 T N 0.797 115.451 114.554 0.167 0.000 2.893 19 T HA 0.686 5.036 4.350 -0.000 0.000 0.291 19 T C 0.087 174.894 174.700 0.179 0.000 1.028 19 T CA -0.419 61.773 62.100 0.154 0.000 0.995 19 T CB 1.789 70.739 68.868 0.136 0.000 1.051 19 T HN 0.780 nan 8.240 nan 0.000 0.470 20 M N 3.643 123.286 119.600 0.072 0.000 2.114 20 M HA 0.550 5.030 4.480 -0.000 0.000 0.332 20 M C -1.724 174.614 176.300 0.063 0.000 1.014 20 M CA -0.910 54.338 55.300 -0.087 0.000 0.956 20 M CB 0.732 33.136 32.600 -0.325 0.000 1.551 20 M HN 0.658 nan 8.290 nan 0.000 0.427 21 F N 6.014 125.964 119.950 -0.001 0.000 2.410 21 F HA 0.521 5.048 4.527 -0.000 0.000 0.349 21 F C -1.183 174.562 175.800 -0.091 0.000 1.117 21 F CA -0.555 57.435 58.000 -0.016 0.000 1.104 21 F CB 0.948 39.996 39.000 0.080 0.000 1.122 21 F HN 0.249 nan 8.300 nan 0.000 0.483 22 V N 7.026 126.458 119.914 -0.803 0.000 2.364 22 V HA 0.199 4.319 4.120 -0.000 0.000 0.272 22 V C 0.448 175.961 176.094 -0.967 0.000 1.036 22 V CA -0.684 61.251 62.300 -0.609 0.000 0.880 22 V CB 0.291 31.915 31.823 -0.330 0.000 0.991 22 V HN 0.701 nan 8.190 nan 0.000 0.460 23 H N 3.231 121.975 119.070 -0.543 0.000 2.671 23 H HA 0.113 4.669 4.556 -0.000 0.000 0.372 23 H C 1.098 176.316 175.328 -0.182 0.000 1.227 23 H CA -0.064 55.805 56.048 -0.300 0.000 1.426 23 H CB 1.479 31.230 29.762 -0.019 0.000 1.480 23 H HN 0.563 nan 8.280 nan 0.000 0.611 24 K N 0.749 121.186 120.400 0.061 0.000 2.032 24 K HA -0.188 4.132 4.320 -0.000 0.000 0.209 24 K C 1.173 177.789 176.600 0.027 0.000 1.048 24 K CA 2.188 58.494 56.287 0.031 0.000 0.927 24 K CB -0.117 32.422 32.500 0.064 0.000 0.712 24 K HN 0.642 nan 8.250 nan 0.000 0.441 25 D N -1.726 118.705 120.400 0.051 0.000 2.348 25 D HA -0.022 4.618 4.640 -0.000 0.000 0.216 25 D C 1.177 177.482 176.300 0.009 0.000 0.970 25 D CA 1.133 55.147 54.000 0.023 0.000 0.889 25 D CB 0.205 41.014 40.800 0.016 0.000 0.912 25 D HN 0.500 nan 8.370 nan 0.000 0.524 26 G N -0.651 108.157 108.800 0.012 0.000 2.218 26 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.216 26 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.216 26 G C 0.568 175.472 174.900 0.007 0.000 0.994 26 G CA 0.169 45.266 45.100 -0.004 0.000 0.637 26 G HN 0.788 nan 8.290 nan 0.000 0.505 27 A N 0.004 122.830 122.820 0.011 0.000 2.492 27 A HA 0.615 4.935 4.320 -0.000 0.000 0.236 27 A C 0.563 178.222 177.584 0.125 0.000 1.078 27 A CA 1.651 53.681 52.037 -0.012 0.000 0.773 27 A CB 0.315 19.196 19.000 -0.198 0.000 1.023 27 A HN 0.852 nan 8.150 nan 0.000 0.504 28 T N 0.972 115.593 114.554 0.112 0.000 2.876 28 T HA 0.624 4.974 4.350 -0.000 0.000 0.289 28 T C -0.707 174.087 174.700 0.158 0.000 1.014 28 T CA -0.191 61.987 62.100 0.129 0.000 0.986 28 T CB 1.506 70.402 68.868 0.046 0.000 1.021 28 T HN 0.632 nan 8.240 nan 0.000 0.458 29 T N 3.052 117.681 114.554 0.126 0.000 2.906 29 T HA 0.341 4.691 4.350 -0.000 0.000 0.302 29 T C -0.937 173.633 174.700 -0.216 0.000 1.002 29 T CA -0.676 61.432 62.100 0.014 0.000 0.988 29 T CB 0.325 69.251 68.868 0.097 0.000 0.972 29 T HN 0.499 nan 8.240 nan 0.000 0.447 30 H N 2.018 120.989 119.070 -0.166 0.000 2.668 30 H HA 0.492 5.048 4.556 -0.000 0.000 0.303 30 H C -0.622 174.578 175.328 -0.213 0.000 1.074 30 H CA -0.251 55.743 56.048 -0.089 0.000 1.406 30 H CB 0.243 29.994 29.762 -0.018 0.000 1.442 30 H HN 0.464 nan 8.280 nan 0.000 0.482 31 F N 1.077 121.128 119.950 0.168 0.000 2.480 31 F HA 0.179 4.706 4.527 -0.000 0.000 0.329 31 F C 1.151 177.022 175.800 0.119 0.000 1.091 31 F CA -0.867 57.210 58.000 0.128 0.000 0.972 31 F CB 1.207 40.237 39.000 0.050 0.000 1.150 31 F HN 0.710 nan 8.300 nan 0.000 0.467 32 C N -0.982 118.504 119.300 0.310 0.000 2.563 32 C HA 0.447 4.907 4.460 -0.000 0.000 0.268 32 C C 0.644 175.737 174.990 0.172 0.000 1.365 32 C CA 0.273 59.416 59.018 0.208 0.000 1.754 32 C CB -1.668 26.180 27.740 0.181 0.000 1.932 32 C HN 0.742 nan 8.230 nan 0.000 0.536 33 S N -0.332 115.479 115.700 0.185 0.000 2.636 33 S HA 0.452 4.922 4.470 -0.000 0.000 0.268 33 S C 0.413 175.020 174.600 0.011 0.000 1.159 33 S CA 0.365 58.619 58.200 0.090 0.000 0.815 33 S CB 0.747 63.995 63.200 0.080 0.000 1.130 33 S HN 0.752 nan 8.310 nan 0.000 0.471 34 S N 0.826 116.500 115.700 -0.044 0.000 2.387 34 S HA -0.096 4.374 4.470 -0.000 0.000 0.226 34 S C 1.712 176.235 174.600 -0.128 0.000 1.026 34 S CA 1.120 59.248 58.200 -0.119 0.000 0.972 34 S CB -0.765 62.378 63.200 -0.096 0.000 0.814 34 S HN 0.812 nan 8.310 nan 0.000 0.477 35 K N 0.597 120.955 120.400 -0.069 0.000 2.044 35 K HA -0.158 4.162 4.320 -0.000 0.000 0.210 35 K C 2.081 178.682 176.600 0.001 0.000 1.049 35 K CA 1.934 58.186 56.287 -0.059 0.000 0.927 35 K CB -0.630 31.817 32.500 -0.089 0.000 0.713 35 K HN 0.523 nan 8.250 nan 0.000 0.443 36 C N 1.095 120.433 119.300 0.064 0.000 2.476 36 C HA -0.011 4.449 4.460 -0.000 0.000 0.278 36 C C 2.317 177.061 174.990 -0.409 0.000 1.274 36 C CA 0.714 59.751 59.018 0.031 0.000 1.713 36 C CB -0.750 27.192 27.740 0.336 0.000 2.039 36 C HN 0.585 nan 8.230 nan 0.000 0.484 37 E N 1.250 121.111 120.200 -0.564 0.000 2.049 37 E HA -0.215 4.135 4.350 -0.000 0.000 0.198 37 E C 1.816 178.047 176.600 -0.614 0.000 1.007 37 E CA 1.286 57.015 56.400 -1.117 0.000 0.809 37 E CB -0.326 28.725 29.700 -1.082 0.000 0.749 37 E HN 0.604 nan 8.360 nan 0.000 0.450 38 N N 0.920 119.393 118.700 -0.378 0.000 2.120 38 N HA -0.134 4.606 4.740 -0.000 0.000 0.188 38 N C 1.505 176.918 175.510 -0.163 0.000 1.024 38 N CA 1.124 54.033 53.050 -0.236 0.000 0.852 38 N CB -0.421 37.972 38.487 -0.158 0.000 1.003 38 N HN 0.159 nan 8.380 nan 0.000 0.424 39 N N 0.747 119.372 118.700 -0.126 0.000 2.244 39 N HA -0.028 4.712 4.740 -0.000 0.000 0.183 39 N C 1.678 177.167 175.510 -0.036 0.000 1.016 39 N CA 1.136 54.192 53.050 0.010 0.000 0.866 39 N CB -0.108 38.519 38.487 0.234 0.000 0.980 39 N HN 0.245 nan 8.380 nan 0.000 0.430 40 A N 0.744 123.405 122.820 -0.264 0.000 1.872 40 A HA -0.110 4.210 4.320 -0.000 0.000 0.214 40 A C 1.608 179.151 177.584 -0.069 0.000 1.187 40 A CA 1.347 53.302 52.037 -0.137 0.000 0.614 40 A CB -0.387 18.487 19.000 -0.209 0.000 0.826 40 A HN 0.132 nan 8.150 nan 0.000 0.442 41 D N 0.081 120.381 120.400 -0.166 0.000 2.265 41 D HA -0.099 4.541 4.640 -0.000 0.000 0.208 41 D C 1.576 177.837 176.300 -0.064 0.000 0.977 41 D CA 0.790 54.707 54.000 -0.139 0.000 0.871 41 D CB -0.179 40.504 40.800 -0.196 0.000 0.925 41 D HN 0.448 nan 8.370 nan 0.000 0.485 42 L N -0.552 120.649 121.223 -0.037 0.000 2.554 42 L HA 0.084 4.424 4.340 -0.000 0.000 0.226 42 L C 1.555 178.441 176.870 0.027 0.000 1.137 42 L CA 0.445 55.285 54.840 -0.001 0.000 0.863 42 L CB -0.109 41.960 42.059 0.017 0.000 0.985 42 L HN 0.100 nan 8.230 nan 0.000 0.451 43 G N 0.608 109.433 108.800 0.041 0.000 2.143 43 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.249 43 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.249 43 G C 0.296 175.250 174.900 0.090 0.000 0.981 43 G CA -0.189 44.950 45.100 0.064 0.000 0.665 43 G HN 0.349 nan 8.290 nan 0.000 0.528 44 R N 0.547 121.120 120.500 0.122 0.000 2.490 44 R HA 0.503 4.843 4.340 -0.000 0.000 0.278 44 R C 0.033 176.447 176.300 0.191 0.000 1.069 44 R CA -0.231 55.954 56.100 0.141 0.000 1.080 44 R CB 0.731 31.133 30.300 0.169 0.000 1.030 44 R HN 0.465 nan 8.270 nan 0.000 0.491 45 E N 1.159 121.411 120.200 0.086 0.000 2.156 45 E HA 0.184 4.534 4.350 -0.000 0.000 0.279 45 E C 0.322 176.823 176.600 -0.165 0.000 0.965 45 E CA -0.396 56.004 56.400 -0.000 0.000 0.789 45 E CB 1.748 31.432 29.700 -0.027 0.000 1.098 45 E HN 0.702 nan 8.360 nan 0.000 0.397 46 A N 4.219 126.749 122.820 -0.484 0.000 1.997 46 A HA -0.286 4.034 4.320 -0.000 0.000 0.221 46 A C 1.870 179.196 177.584 -0.429 0.000 1.172 46 A CA 1.504 53.116 52.037 -0.708 0.000 0.645 46 A CB -0.411 17.942 19.000 -1.078 0.000 0.813 46 A HN 0.605 nan 8.150 nan 0.000 0.454 47 R N -0.291 120.037 120.500 -0.288 0.000 2.152 47 R HA -0.072 4.268 4.340 -0.000 0.000 0.232 47 R C 0.639 176.840 176.300 -0.164 0.000 1.117 47 R CA 1.255 57.234 56.100 -0.200 0.000 0.981 47 R CB -0.416 29.802 30.300 -0.136 0.000 0.870 47 R HN 0.539 nan 8.270 nan 0.000 0.451 48 N N 0.611 119.223 118.700 -0.146 0.000 2.336 48 N HA 0.080 4.820 4.740 -0.000 0.000 0.189 48 N C -0.065 175.380 175.510 -0.107 0.000 1.113 48 N CA 0.361 53.353 53.050 -0.096 0.000 0.858 48 N CB 0.590 39.048 38.487 -0.048 0.000 0.970 48 N HN 0.156 nan 8.380 nan 0.000 0.471 49 L N 1.302 122.394 121.223 -0.218 0.000 2.277 49 L HA 0.259 4.599 4.340 -0.000 0.000 0.284 49 L C 1.269 177.911 176.870 -0.380 0.000 1.028 49 L CA -0.272 54.384 54.840 -0.306 0.000 0.835 49 L CB 1.415 43.130 42.059 -0.574 0.000 1.215 49 L HN -0.087 nan 8.230 nan 0.000 0.425 50 E N 3.361 123.479 120.200 -0.137 0.000 2.233 50 E HA -0.216 4.134 4.350 -0.000 0.000 0.199 50 E C 1.387 177.978 176.600 -0.016 0.000 1.004 50 E CA 1.788 58.156 56.400 -0.054 0.000 0.819 50 E CB 0.091 29.819 29.700 0.046 0.000 0.738 50 E HN 0.787 nan 8.360 nan 0.000 0.478 51 W N 0.462 121.772 121.300 0.017 0.000 2.770 51 W HA 0.145 4.805 4.660 -0.000 0.000 0.256 51 W C 0.190 176.723 176.519 0.023 0.000 1.291 51 W CA 0.025 57.384 57.345 0.022 0.000 1.396 51 W CB -0.702 28.777 29.460 0.032 0.000 1.114 51 W HN -0.288 nan 8.180 nan 0.000 0.637 52 T N 3.237 117.459 114.554 -0.554 0.000 2.870 52 T HA -0.033 4.317 4.350 -0.000 0.000 0.300 52 T C 0.733 175.315 174.700 -0.195 0.000 0.989 52 T CA 0.200 62.005 62.100 -0.492 0.000 1.139 52 T CB 1.321 69.749 68.868 -0.733 0.000 0.920 52 T HN -0.112 nan 8.240 nan 0.000 0.537 53 D N 2.329 122.675 120.400 -0.091 0.000 2.149 53 D HA -0.085 4.555 4.640 -0.000 0.000 0.198 53 D C 2.138 178.383 176.300 -0.091 0.000 0.990 53 D CA 1.307 55.277 54.000 -0.050 0.000 0.839 53 D CB -0.187 40.607 40.800 -0.010 0.000 0.948 53 D HN 0.519 nan 8.370 nan 0.000 0.460 54 T N 0.530 114.999 114.554 -0.142 0.000 2.529 54 T HA -0.242 4.108 4.350 -0.000 0.000 0.261 54 T C 1.986 176.601 174.700 -0.142 0.000 1.110 54 T CA 2.232 64.241 62.100 -0.151 0.000 1.192 54 T CB -0.667 68.068 68.868 -0.221 0.000 0.864 54 T HN 0.226 nan 8.240 nan 0.000 0.407 55 A N 2.074 124.782 122.820 -0.188 0.000 1.958 55 A HA -0.154 4.166 4.320 -0.000 0.000 0.221 55 A C 1.627 179.151 177.584 -0.099 0.000 1.178 55 A CA 1.421 53.366 52.037 -0.153 0.000 0.642 55 A CB -0.564 18.318 19.000 -0.197 0.000 0.816 55 A HN 0.470 nan 8.150 nan 0.000 0.453 56 R N 0.000 120.448 120.500 -0.086 0.000 0.000 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 56 R CA 0.000 56.072 56.100 -0.047 0.000 0.000 56 R CB 0.000 30.285 30.300 -0.026 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000