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 1yjn_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 0.000 176.280 176.300 -0.034 0.000 0.893 4 R CA 0.000 56.064 56.100 -0.060 0.000 0.921 4 R CB 0.000 30.246 30.300 -0.090 0.000 0.687 5 E N 0.712 120.882 120.200 -0.049 0.000 2.266 5 E HA 0.256 4.606 4.350 -0.000 0.000 0.268 5 E C -1.058 175.542 176.600 -0.000 0.000 0.879 5 E CA -0.669 55.722 56.400 -0.016 0.000 0.762 5 E CB 2.121 31.807 29.700 -0.023 0.000 1.199 5 E HN 0.550 nan 8.360 nan 0.000 0.422 6 C N 4.439 123.764 119.300 0.041 0.000 2.638 6 C HA 0.054 4.514 4.460 -0.000 0.000 0.410 6 C C 0.830 175.837 174.990 0.028 0.000 1.404 6 C CA -0.271 58.788 59.018 0.068 0.000 1.651 6 C CB -0.824 26.998 27.740 0.136 0.000 2.495 6 C HN 0.692 nan 8.230 nan 0.000 0.606 7 D N 3.347 123.737 120.400 -0.017 0.000 2.368 7 D HA -0.030 4.610 4.640 -0.000 0.000 0.250 7 D C 0.534 176.834 176.300 0.001 0.000 1.142 7 D CA 1.008 54.985 54.000 -0.038 0.000 0.925 7 D CB 0.160 40.925 40.800 -0.058 0.000 0.896 7 D HN 0.890 nan 8.370 nan 0.000 0.525 8 Y N -0.216 120.024 120.300 -0.101 0.000 3.183 8 Y HA -0.035 4.515 4.550 -0.000 0.000 0.200 8 Y C 2.325 178.207 175.900 -0.031 0.000 0.912 8 Y CA 0.394 58.471 58.100 -0.038 0.000 1.642 8 Y CB -0.383 38.118 38.460 0.069 0.000 1.447 8 Y HN 0.116 nan 8.280 nan 0.000 0.421 9 C N 0.035 119.396 119.300 0.101 0.000 2.485 9 C HA 0.524 4.984 4.460 -0.000 0.000 0.277 9 C C 1.958 176.916 174.990 -0.053 0.000 1.376 9 C CA 0.623 59.609 59.018 -0.054 0.000 1.759 9 C CB -0.368 27.449 27.740 0.129 0.000 1.970 9 C HN 1.055 nan 8.230 nan 0.000 0.509 10 G N 1.055 109.858 108.800 0.005 0.000 2.176 10 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.253 10 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.253 10 G C 0.221 175.131 174.900 0.016 0.000 0.979 10 G CA 0.990 46.085 45.100 -0.009 0.000 0.641 10 G HN 1.178 nan 8.290 nan 0.000 0.530 11 T N -1.264 113.321 114.554 0.052 0.000 2.754 11 T HA 0.501 4.851 4.350 -0.000 0.000 0.286 11 T C -0.144 174.587 174.700 0.052 0.000 0.997 11 T CA 0.035 62.169 62.100 0.057 0.000 0.982 11 T CB 1.390 70.312 68.868 0.090 0.000 1.027 11 T HN 0.069 nan 8.240 nan 0.000 0.529 12 D N 1.022 121.449 120.400 0.045 0.000 2.277 12 D HA 0.268 4.908 4.640 -0.000 0.000 0.249 12 D C 0.115 176.445 176.300 0.050 0.000 1.134 12 D CA -0.157 53.864 54.000 0.036 0.000 0.863 12 D CB 0.864 41.679 40.800 0.025 0.000 1.143 12 D HN 0.505 nan 8.370 nan 0.000 0.458 13 I N 2.266 122.867 120.570 0.051 0.000 2.406 13 I HA -0.067 4.103 4.170 -0.000 0.000 0.293 13 I C 0.948 177.098 176.117 0.054 0.000 1.101 13 I CA -0.303 61.037 61.300 0.067 0.000 1.334 13 I CB 0.082 38.130 38.000 0.081 0.000 1.421 13 I HN 0.218 nan 8.210 nan 0.000 0.513 14 E N 11.097 131.329 120.200 0.054 0.000 2.606 14 E HA -0.000 4.350 4.350 -0.000 0.000 0.248 14 E C -2.071 174.555 176.600 0.044 0.000 1.005 14 E CA -1.189 55.237 56.400 0.043 0.000 0.946 14 E CB 0.265 29.989 29.700 0.042 0.000 0.928 14 E HN 0.248 nan 8.360 nan 0.000 0.494 15 P HA -0.006 nan 4.420 nan 0.000 0.264 15 P C 0.421 177.743 177.300 0.036 0.000 1.179 15 P CA 1.116 64.237 63.100 0.035 0.000 0.763 15 P CB 0.521 32.236 31.700 0.026 0.000 0.806 16 G N 1.091 109.915 108.800 0.040 0.000 2.225 16 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.264 16 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.264 16 G C -0.102 174.822 174.900 0.041 0.000 1.060 16 G CA 0.157 45.279 45.100 0.037 0.000 0.833 16 G HN 0.792 nan 8.290 nan 0.000 0.498 17 T N -1.413 113.173 114.554 0.053 0.000 2.885 17 T HA 0.856 5.206 4.350 -0.000 0.000 0.322 17 T C 0.362 175.110 174.700 0.081 0.000 1.387 17 T CA 0.816 62.951 62.100 0.058 0.000 1.041 17 T CB 1.839 70.740 68.868 0.055 0.000 1.287 17 T HN 2.244 nan 8.240 nan 0.000 0.491 18 G N 1.103 109.954 108.800 0.085 0.000 2.663 18 G HA2 0.198 4.158 3.960 -0.000 0.000 0.686 18 G HA3 0.198 4.158 3.960 -0.000 0.000 0.686 18 G C -0.806 174.163 174.900 0.114 0.000 1.288 18 G CA -0.484 44.687 45.100 0.119 0.000 0.836 18 G HN 0.899 nan 8.290 nan 0.000 0.584 19 T N 0.995 115.640 114.554 0.152 0.000 2.900 19 T HA 0.697 5.047 4.350 -0.000 0.000 0.295 19 T C 0.049 174.849 174.700 0.166 0.000 1.044 19 T CA -0.488 61.690 62.100 0.129 0.000 0.995 19 T CB 1.788 70.708 68.868 0.088 0.000 1.072 19 T HN 0.791 nan 8.240 nan 0.000 0.473 20 M N 3.730 123.366 119.600 0.059 0.000 2.078 20 M HA 0.501 4.981 4.480 -0.000 0.000 0.320 20 M C -1.735 174.606 176.300 0.067 0.000 0.969 20 M CA -0.889 54.354 55.300 -0.094 0.000 0.929 20 M CB 0.568 32.953 32.600 -0.358 0.000 1.504 20 M HN 0.654 nan 8.290 nan 0.000 0.419 21 F N 6.650 126.607 119.950 0.011 0.000 2.371 21 F HA 0.437 4.964 4.527 -0.000 0.000 0.363 21 F C -1.028 174.709 175.800 -0.106 0.000 1.122 21 F CA -0.630 57.355 58.000 -0.024 0.000 1.129 21 F CB 0.626 39.660 39.000 0.057 0.000 1.173 21 F HN 0.253 nan 8.300 nan 0.000 0.489 22 V N 7.207 126.767 119.914 -0.590 0.000 2.508 22 V HA 0.079 4.199 4.120 -0.000 0.000 0.281 22 V C 0.802 176.283 176.094 -1.021 0.000 1.041 22 V CA -0.390 61.579 62.300 -0.551 0.000 1.016 22 V CB -0.119 31.543 31.823 -0.268 0.000 0.984 22 V HN 0.673 nan 8.190 nan 0.000 0.478 23 H N 3.357 122.023 119.070 -0.673 0.000 2.581 23 H HA 0.149 4.705 4.556 -0.000 0.000 0.369 23 H C 1.080 176.254 175.328 -0.256 0.000 1.351 23 H CA -0.267 55.474 56.048 -0.511 0.000 1.434 23 H CB 1.308 30.945 29.762 -0.208 0.000 1.558 23 H HN 0.553 nan 8.280 nan 0.000 0.608 24 K N 0.459 120.873 120.400 0.024 0.000 2.026 24 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 24 K C 1.383 177.990 176.600 0.012 0.000 1.048 24 K CA 2.121 58.420 56.287 0.020 0.000 0.929 24 K CB -0.143 32.391 32.500 0.057 0.000 0.713 24 K HN 0.626 nan 8.250 nan 0.000 0.439 25 D N -1.694 118.721 120.400 0.025 0.000 2.264 25 D HA -0.056 4.584 4.640 -0.000 0.000 0.208 25 D C 1.275 177.570 176.300 -0.008 0.000 0.966 25 D CA 1.475 55.477 54.000 0.004 0.000 0.864 25 D CB 0.136 40.932 40.800 -0.006 0.000 0.933 25 D HN 0.501 nan 8.370 nan 0.000 0.499 26 G N -0.582 108.212 108.800 -0.009 0.000 2.421 26 G HA2 0.004 3.964 3.960 -0.000 0.000 0.188 26 G HA3 0.004 3.964 3.960 -0.000 0.000 0.188 26 G C 0.537 175.430 174.900 -0.012 0.000 1.001 26 G CA 0.209 45.297 45.100 -0.020 0.000 0.693 26 G HN 0.721 nan 8.290 nan 0.000 0.479 27 A N 0.193 123.005 122.820 -0.013 0.000 2.583 27 A HA 0.522 4.842 4.320 -0.000 0.000 0.231 27 A C 0.492 178.143 177.584 0.112 0.000 1.065 27 A CA 1.783 53.803 52.037 -0.029 0.000 0.760 27 A CB 0.177 19.017 19.000 -0.267 0.000 1.001 27 A HN 0.851 nan 8.150 nan 0.000 0.509 28 T N 1.590 116.208 114.554 0.107 0.000 2.881 28 T HA 0.550 4.900 4.350 -0.000 0.000 0.291 28 T C -0.697 174.093 174.700 0.150 0.000 0.990 28 T CA -0.168 61.993 62.100 0.103 0.000 0.976 28 T CB 1.226 70.127 68.868 0.056 0.000 0.970 28 T HN 0.637 nan 8.240 nan 0.000 0.438 29 T N 3.759 118.393 114.554 0.133 0.000 2.864 29 T HA 0.336 4.686 4.350 -0.000 0.000 0.310 29 T C -0.578 174.059 174.700 -0.105 0.000 1.040 29 T CA -0.683 61.462 62.100 0.074 0.000 0.977 29 T CB 0.192 69.152 68.868 0.154 0.000 0.976 29 T HN 0.478 nan 8.240 nan 0.000 0.459 30 H N 1.986 120.990 119.070 -0.109 0.000 2.646 30 H HA 0.476 5.032 4.556 -0.000 0.000 0.325 30 H C -0.548 174.677 175.328 -0.171 0.000 1.075 30 H CA -0.278 55.747 56.048 -0.038 0.000 1.421 30 H CB 0.234 29.999 29.762 0.005 0.000 1.461 30 H HN 0.467 nan 8.280 nan 0.000 0.525 31 F N 0.705 120.755 119.950 0.167 0.000 2.480 31 F HA 0.195 4.722 4.527 -0.000 0.000 0.329 31 F C 1.077 176.945 175.800 0.114 0.000 1.091 31 F CA -0.849 57.225 58.000 0.124 0.000 0.972 31 F CB 1.285 40.314 39.000 0.048 0.000 1.150 31 F HN 0.729 nan 8.300 nan 0.000 0.467 32 C N -1.117 118.365 119.300 0.304 0.000 2.563 32 C HA 0.466 4.926 4.460 -0.000 0.000 0.268 32 C C 0.648 175.740 174.990 0.170 0.000 1.365 32 C CA 0.295 59.436 59.018 0.204 0.000 1.754 32 C CB -1.471 26.375 27.740 0.177 0.000 1.932 32 C HN 0.733 nan 8.230 nan 0.000 0.536 33 S N -0.194 115.618 115.700 0.187 0.000 2.611 33 S HA 0.469 4.939 4.470 -0.000 0.000 0.268 33 S C 0.432 175.043 174.600 0.019 0.000 1.156 33 S CA 0.405 58.661 58.200 0.094 0.000 0.817 33 S CB 0.838 64.089 63.200 0.086 0.000 1.122 33 S HN 0.782 nan 8.310 nan 0.000 0.466 34 S N 1.043 116.714 115.700 -0.048 0.000 2.368 34 S HA -0.121 4.349 4.470 -0.000 0.000 0.224 34 S C 1.751 176.271 174.600 -0.132 0.000 1.029 34 S CA 1.169 59.288 58.200 -0.134 0.000 0.988 34 S CB -0.845 62.288 63.200 -0.112 0.000 0.838 34 S HN 0.837 nan 8.310 nan 0.000 0.462 35 K N 0.681 121.042 120.400 -0.064 0.000 2.052 35 K HA -0.210 4.110 4.320 -0.000 0.000 0.215 35 K C 2.186 178.788 176.600 0.003 0.000 1.053 35 K CA 2.117 58.375 56.287 -0.047 0.000 0.934 35 K CB -0.815 31.654 32.500 -0.052 0.000 0.717 35 K HN 0.535 nan 8.250 nan 0.000 0.450 36 C N 0.991 120.337 119.300 0.077 0.000 2.455 36 C HA -0.081 4.379 4.460 -0.000 0.000 0.281 36 C C 2.361 177.143 174.990 -0.346 0.000 1.237 36 C CA 1.127 60.157 59.018 0.021 0.000 1.726 36 C CB -0.993 26.916 27.740 0.282 0.000 2.068 36 C HN 0.623 nan 8.230 nan 0.000 0.466 37 E N 0.838 120.765 120.200 -0.456 0.000 2.095 37 E HA -0.281 4.069 4.350 -0.000 0.000 0.212 37 E C 1.835 178.133 176.600 -0.503 0.000 1.044 37 E CA 1.804 57.647 56.400 -0.930 0.000 0.857 37 E CB -0.372 28.733 29.700 -0.993 0.000 0.764 37 E HN 0.603 nan 8.360 nan 0.000 0.462 38 N N 0.538 119.043 118.700 -0.324 0.000 2.166 38 N HA -0.131 4.609 4.740 -0.000 0.000 0.186 38 N C 1.536 176.977 175.510 -0.115 0.000 1.019 38 N CA 1.203 54.134 53.050 -0.198 0.000 0.856 38 N CB -0.411 37.991 38.487 -0.141 0.000 0.993 38 N HN 0.181 nan 8.380 nan 0.000 0.426 39 N N 1.089 119.746 118.700 -0.071 0.000 2.142 39 N HA -0.038 4.702 4.740 -0.000 0.000 0.186 39 N C 1.813 177.360 175.510 0.061 0.000 1.023 39 N CA 1.280 54.377 53.050 0.078 0.000 0.852 39 N CB -0.285 38.391 38.487 0.315 0.000 0.998 39 N HN 0.213 nan 8.380 nan 0.000 0.424 40 A N 1.228 123.961 122.820 -0.145 0.000 1.865 40 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 40 A C 1.708 179.312 177.584 0.034 0.000 1.191 40 A CA 1.808 53.843 52.037 -0.003 0.000 0.623 40 A CB -0.764 18.177 19.000 -0.100 0.000 0.826 40 A HN 0.197 nan 8.150 nan 0.000 0.444 41 D N -0.013 120.344 120.400 -0.071 0.000 2.228 41 D HA -0.140 4.500 4.640 -0.000 0.000 0.203 41 D C 1.567 177.860 176.300 -0.012 0.000 0.988 41 D CA 1.056 55.016 54.000 -0.067 0.000 0.864 41 D CB -0.256 40.461 40.800 -0.139 0.000 0.928 41 D HN 0.486 nan 8.370 nan 0.000 0.469 42 L N -0.369 120.861 121.223 0.012 0.000 2.610 42 L HA 0.083 4.423 4.340 -0.000 0.000 0.232 42 L C 1.611 178.518 176.870 0.061 0.000 1.149 42 L CA 0.381 55.241 54.840 0.034 0.000 0.872 42 L CB -0.308 41.779 42.059 0.048 0.000 0.992 42 L HN 0.084 nan 8.230 nan 0.000 0.447 43 G N 0.539 109.386 108.800 0.078 0.000 2.162 43 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.260 43 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.260 43 G C 0.408 175.378 174.900 0.117 0.000 0.976 43 G CA -0.080 45.075 45.100 0.093 0.000 0.655 43 G HN 0.389 nan 8.290 nan 0.000 0.533 44 R N 0.560 121.152 120.500 0.153 0.000 2.582 44 R HA 0.519 4.859 4.340 -0.000 0.000 0.271 44 R C -0.043 176.387 176.300 0.217 0.000 1.078 44 R CA -0.018 56.185 56.100 0.171 0.000 1.127 44 R CB 0.574 30.999 30.300 0.208 0.000 1.038 44 R HN 0.492 nan 8.270 nan 0.000 0.500 45 E N 0.990 121.245 120.200 0.091 0.000 2.191 45 E HA 0.209 4.559 4.350 -0.000 0.000 0.263 45 E C 0.159 176.621 176.600 -0.230 0.000 0.881 45 E CA -0.460 55.921 56.400 -0.033 0.000 0.757 45 E CB 1.879 31.559 29.700 -0.033 0.000 1.147 45 E HN 0.695 nan 8.360 nan 0.000 0.414 46 A N 3.932 126.391 122.820 -0.601 0.000 2.038 46 A HA -0.342 3.978 4.320 -0.000 0.000 0.224 46 A C 1.925 179.250 177.584 -0.432 0.000 1.190 46 A CA 1.823 53.433 52.037 -0.711 0.000 0.668 46 A CB -0.514 17.940 19.000 -0.910 0.000 0.820 46 A HN 0.641 nan 8.150 nan 0.000 0.474 47 R N -0.470 119.855 120.500 -0.291 0.000 2.096 47 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 47 R C 1.293 177.493 176.300 -0.168 0.000 1.127 47 R CA 1.402 57.381 56.100 -0.201 0.000 0.968 47 R CB -0.500 29.718 30.300 -0.138 0.000 0.861 47 R HN 0.646 nan 8.270 nan 0.000 0.440 48 N N 0.879 119.494 118.700 -0.142 0.000 2.463 48 N HA -0.005 4.735 4.740 -0.000 0.000 0.181 48 N C 0.346 175.794 175.510 -0.103 0.000 1.078 48 N CA 0.573 53.569 53.050 -0.091 0.000 0.902 48 N CB 0.244 38.705 38.487 -0.043 0.000 0.970 48 N HN 0.190 nan 8.380 nan 0.000 0.451 49 L N 1.618 122.715 121.223 -0.210 0.000 2.259 49 L HA 0.217 4.557 4.340 -0.000 0.000 0.288 49 L C 1.290 177.902 176.870 -0.430 0.000 1.051 49 L CA -0.267 54.392 54.840 -0.302 0.000 0.824 49 L CB 1.069 42.822 42.059 -0.510 0.000 1.206 49 L HN -0.075 nan 8.230 nan 0.000 0.429 50 E N 3.598 123.696 120.200 -0.170 0.000 2.171 50 E HA -0.217 4.133 4.350 -0.000 0.000 0.197 50 E C 1.489 178.049 176.600 -0.066 0.000 0.997 50 E CA 1.809 58.160 56.400 -0.083 0.000 0.810 50 E CB 0.039 29.764 29.700 0.042 0.000 0.738 50 E HN 0.803 nan 8.360 nan 0.000 0.467 51 W N 0.867 122.178 121.300 0.017 0.000 2.699 51 W HA 0.091 4.751 4.660 -0.000 0.000 0.249 51 W C 0.135 176.667 176.519 0.023 0.000 1.280 51 W CA 0.181 57.540 57.345 0.022 0.000 1.345 51 W CB -0.891 28.589 29.460 0.033 0.000 1.128 51 W HN -0.266 nan 8.180 nan 0.000 0.642 52 T N 3.100 117.298 114.554 -0.594 0.000 2.851 52 T HA -0.023 4.327 4.350 -0.000 0.000 0.298 52 T C 0.933 175.505 174.700 -0.214 0.000 0.977 52 T CA -0.072 61.730 62.100 -0.497 0.000 1.126 52 T CB 1.472 69.895 68.868 -0.741 0.000 0.916 52 T HN -0.094 nan 8.240 nan 0.000 0.529 53 D N 2.495 122.832 120.400 -0.105 0.000 2.133 53 D HA -0.106 4.534 4.640 -0.000 0.000 0.195 53 D C 2.127 178.366 176.300 -0.102 0.000 0.997 53 D CA 1.422 55.384 54.000 -0.063 0.000 0.840 53 D CB -0.170 40.616 40.800 -0.024 0.000 0.947 53 D HN 0.528 nan 8.370 nan 0.000 0.452 54 T N 0.833 115.298 114.554 -0.149 0.000 2.544 54 T HA -0.258 4.092 4.350 -0.000 0.000 0.264 54 T C 1.965 176.577 174.700 -0.146 0.000 1.096 54 T CA 2.405 64.411 62.100 -0.157 0.000 1.181 54 T CB -0.602 68.131 68.868 -0.224 0.000 0.864 54 T HN 0.251 nan 8.240 nan 0.000 0.415 55 A N 1.995 124.701 122.820 -0.190 0.000 1.948 55 A HA -0.118 4.202 4.320 -0.000 0.000 0.220 55 A C 1.627 179.150 177.584 -0.102 0.000 1.177 55 A CA 1.330 53.275 52.037 -0.154 0.000 0.636 55 A CB -0.511 18.372 19.000 -0.194 0.000 0.815 55 A HN 0.471 nan 8.150 nan 0.000 0.449 56 R N 0.000 120.445 120.500 -0.092 0.000 0.000 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 56 R CA 0.000 56.069 56.100 -0.052 0.000 0.000 56 R CB 0.000 30.281 30.300 -0.032 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000