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 3cd6_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 0.000 176.278 176.300 -0.037 0.000 0.893 4 R CA 0.000 56.060 56.100 -0.067 0.000 0.921 4 R CB 0.000 30.222 30.300 -0.131 0.000 0.687 5 E N 0.590 120.763 120.200 -0.044 0.000 2.256 5 E HA 0.289 4.639 4.350 -0.000 0.000 0.267 5 E C -1.150 175.453 176.600 0.004 0.000 0.892 5 E CA -0.661 55.732 56.400 -0.011 0.000 0.775 5 E CB 2.133 31.823 29.700 -0.016 0.000 1.207 5 E HN 0.523 nan 8.360 nan 0.000 0.420 6 C N 3.995 123.322 119.300 0.046 0.000 2.629 6 C HA 0.105 4.565 4.460 -0.000 0.000 0.410 6 C C 0.866 175.885 174.990 0.049 0.000 1.339 6 C CA -0.353 58.714 59.018 0.082 0.000 1.810 6 C CB -0.638 27.194 27.740 0.154 0.000 2.549 6 C HN 0.733 nan 8.230 nan 0.000 0.589 7 D N 2.750 123.157 120.400 0.012 0.000 2.378 7 D HA -0.016 4.624 4.640 -0.000 0.000 0.227 7 D C 0.713 177.032 176.300 0.032 0.000 1.012 7 D CA 1.099 55.087 54.000 -0.019 0.000 0.905 7 D CB 0.078 40.840 40.800 -0.063 0.000 0.895 7 D HN 0.866 nan 8.370 nan 0.000 0.532 8 Y N 0.032 120.306 120.300 -0.044 0.000 2.972 8 Y HA -0.023 4.527 4.550 -0.000 0.000 0.211 8 Y C 2.379 178.283 175.900 0.007 0.000 0.969 8 Y CA 0.584 58.705 58.100 0.034 0.000 1.574 8 Y CB -0.555 38.036 38.460 0.217 0.000 1.364 8 Y HN 0.099 nan 8.280 nan 0.000 0.467 9 C N 0.391 119.768 119.300 0.129 0.000 2.457 9 C HA 0.382 4.842 4.460 -0.000 0.000 0.278 9 C C 1.984 176.939 174.990 -0.059 0.000 1.309 9 C CA 1.056 60.048 59.018 -0.043 0.000 1.735 9 C CB -0.627 27.203 27.740 0.150 0.000 1.992 9 C HN 1.087 nan 8.230 nan 0.000 0.493 10 G N 0.343 109.150 108.800 0.013 0.000 2.179 10 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.220 10 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.220 10 G C 0.137 175.051 174.900 0.023 0.000 0.990 10 G CA 0.636 45.733 45.100 -0.004 0.000 0.646 10 G HN 1.159 nan 8.290 nan 0.000 0.517 11 T N -0.806 113.785 114.554 0.061 0.000 2.849 11 T HA 0.526 4.876 4.350 -0.000 0.000 0.284 11 T C -0.285 174.449 174.700 0.057 0.000 1.004 11 T CA -0.338 61.801 62.100 0.065 0.000 1.021 11 T CB 1.739 70.665 68.868 0.096 0.000 1.013 11 T HN 0.044 nan 8.240 nan 0.000 0.527 12 D N 1.716 122.144 120.400 0.045 0.000 2.346 12 D HA 0.210 4.850 4.640 -0.000 0.000 0.260 12 D C 0.478 176.807 176.300 0.047 0.000 1.252 12 D CA 0.025 54.046 54.000 0.035 0.000 0.895 12 D CB 0.330 41.145 40.800 0.025 0.000 1.097 12 D HN 0.494 nan 8.370 nan 0.000 0.489 13 I N 1.731 122.331 120.570 0.050 0.000 2.618 13 I HA -0.088 4.082 4.170 -0.000 0.000 0.284 13 I C 1.124 177.270 176.117 0.048 0.000 1.146 13 I CA -0.017 61.321 61.300 0.064 0.000 1.425 13 I CB 0.348 38.392 38.000 0.074 0.000 1.383 13 I HN 0.195 nan 8.210 nan 0.000 0.562 14 E N 9.613 129.844 120.200 0.053 0.000 2.324 14 E HA 0.159 4.509 4.350 -0.000 0.000 0.271 14 E C -2.226 174.398 176.600 0.040 0.000 1.028 14 E CA -1.587 54.838 56.400 0.041 0.000 0.890 14 E CB 0.512 30.237 29.700 0.041 0.000 1.004 14 E HN 0.210 nan 8.360 nan 0.000 0.431 15 P HA 0.120 nan 4.420 nan 0.000 0.268 15 P C 0.289 177.609 177.300 0.033 0.000 1.204 15 P CA 0.554 63.672 63.100 0.030 0.000 0.768 15 P CB 0.886 32.599 31.700 0.020 0.000 0.842 16 G N 1.451 110.274 108.800 0.039 0.000 2.132 16 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.228 16 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.228 16 G C -0.005 174.920 174.900 0.042 0.000 1.000 16 G CA 0.168 45.291 45.100 0.037 0.000 0.693 16 G HN 0.730 nan 8.290 nan 0.000 0.515 17 T N -1.067 113.520 114.554 0.054 0.000 2.841 17 T HA 0.932 5.282 4.350 -0.000 0.000 0.296 17 T C 0.535 175.285 174.700 0.084 0.000 1.166 17 T CA 0.597 62.733 62.100 0.060 0.000 1.007 17 T CB 2.013 70.915 68.868 0.056 0.000 1.253 17 T HN 2.147 nan 8.240 nan 0.000 0.511 18 G N 0.744 109.599 108.800 0.091 0.000 2.756 18 G HA2 0.166 4.126 3.960 -0.000 0.000 0.678 18 G HA3 0.166 4.126 3.960 -0.000 0.000 0.678 18 G C -0.716 174.261 174.900 0.129 0.000 1.349 18 G CA -0.498 44.678 45.100 0.127 0.000 0.847 18 G HN 0.949 nan 8.290 nan 0.000 0.548 19 T N 0.517 115.175 114.554 0.172 0.000 2.906 19 T HA 0.708 5.058 4.350 -0.000 0.000 0.295 19 T C 0.028 174.835 174.700 0.179 0.000 1.061 19 T CA -0.436 61.760 62.100 0.159 0.000 1.000 19 T CB 1.891 70.843 68.868 0.140 0.000 1.103 19 T HN 0.867 nan 8.240 nan 0.000 0.486 20 M N 3.330 122.977 119.600 0.078 0.000 2.134 20 M HA 0.552 5.032 4.480 -0.000 0.000 0.310 20 M C -1.848 174.488 176.300 0.059 0.000 0.966 20 M CA -0.871 54.366 55.300 -0.105 0.000 0.922 20 M CB 0.800 33.211 32.600 -0.316 0.000 1.537 20 M HN 0.650 nan 8.290 nan 0.000 0.424 21 F N 5.691 125.624 119.950 -0.029 0.000 2.408 21 F HA 0.557 5.084 4.527 -0.000 0.000 0.344 21 F C -1.177 174.566 175.800 -0.094 0.000 1.112 21 F CA -0.529 57.456 58.000 -0.026 0.000 1.096 21 F CB 1.074 40.124 39.000 0.084 0.000 1.129 21 F HN 0.261 nan 8.300 nan 0.000 0.486 22 V N 6.844 126.280 119.914 -0.797 0.000 2.328 22 V HA 0.242 4.362 4.120 -0.000 0.000 0.278 22 V C 0.358 175.885 176.094 -0.944 0.000 1.021 22 V CA -0.782 61.163 62.300 -0.593 0.000 0.838 22 V CB 0.497 32.130 31.823 -0.316 0.000 0.999 22 V HN 0.716 nan 8.190 nan 0.000 0.447 23 H N 2.891 121.593 119.070 -0.613 0.000 2.639 23 H HA 0.135 4.691 4.556 -0.000 0.000 0.373 23 H C 1.092 176.293 175.328 -0.213 0.000 1.372 23 H CA -0.013 55.809 56.048 -0.376 0.000 1.448 23 H CB 1.503 31.214 29.762 -0.085 0.000 1.544 23 H HN 0.529 nan 8.280 nan 0.000 0.615 24 K N 0.434 120.865 120.400 0.051 0.000 2.032 24 K HA -0.174 4.146 4.320 -0.000 0.000 0.209 24 K C 1.359 177.967 176.600 0.014 0.000 1.048 24 K CA 2.077 58.378 56.287 0.023 0.000 0.927 24 K CB -0.113 32.420 32.500 0.056 0.000 0.712 24 K HN 0.634 nan 8.250 nan 0.000 0.441 25 D N -1.828 118.589 120.400 0.029 0.000 2.219 25 D HA -0.071 4.569 4.640 -0.000 0.000 0.205 25 D C 1.292 177.587 176.300 -0.008 0.000 0.970 25 D CA 1.477 55.481 54.000 0.006 0.000 0.851 25 D CB 0.038 40.836 40.800 -0.003 0.000 0.943 25 D HN 0.479 nan 8.370 nan 0.000 0.488 26 G N -0.448 108.347 108.800 -0.008 0.000 2.367 26 G HA2 0.015 3.975 3.960 -0.000 0.000 0.181 26 G HA3 0.015 3.975 3.960 -0.000 0.000 0.181 26 G C 0.478 175.369 174.900 -0.015 0.000 1.000 26 G CA 0.173 45.261 45.100 -0.021 0.000 0.693 26 G HN 0.705 nan 8.290 nan 0.000 0.480 27 A N 0.342 123.155 122.820 -0.012 0.000 2.520 27 A HA 0.565 4.885 4.320 -0.000 0.000 0.235 27 A C 0.490 178.126 177.584 0.088 0.000 1.065 27 A CA 1.628 53.650 52.037 -0.025 0.000 0.764 27 A CB 0.265 19.148 19.000 -0.195 0.000 1.002 27 A HN 0.725 nan 8.150 nan 0.000 0.502 28 T N 1.871 116.466 114.554 0.068 0.000 2.812 28 T HA 0.564 4.914 4.350 -0.000 0.000 0.282 28 T C -0.551 174.198 174.700 0.081 0.000 0.990 28 T CA -0.130 62.008 62.100 0.063 0.000 0.960 28 T CB 1.126 70.001 68.868 0.011 0.000 0.948 28 T HN 0.632 nan 8.240 nan 0.000 0.438 29 T N 3.645 118.234 114.554 0.058 0.000 2.833 29 T HA 0.334 4.684 4.350 -0.000 0.000 0.297 29 T C -0.597 173.918 174.700 -0.309 0.000 1.015 29 T CA -0.645 61.409 62.100 -0.077 0.000 0.963 29 T CB 0.260 69.136 68.868 0.013 0.000 0.955 29 T HN 0.495 nan 8.240 nan 0.000 0.449 30 H N 1.860 120.796 119.070 -0.222 0.000 2.620 30 H HA 0.483 5.039 4.556 -0.000 0.000 0.313 30 H C -0.635 174.549 175.328 -0.240 0.000 1.075 30 H CA 0.030 56.003 56.048 -0.124 0.000 1.397 30 H CB 0.386 30.128 29.762 -0.034 0.000 1.446 30 H HN 0.494 nan 8.280 nan 0.000 0.493 31 F N 1.130 121.186 119.950 0.177 0.000 2.508 31 F HA 0.173 4.700 4.527 -0.000 0.000 0.325 31 F C 1.130 177.005 175.800 0.124 0.000 1.090 31 F CA -0.851 57.229 58.000 0.134 0.000 0.945 31 F CB 1.286 40.321 39.000 0.059 0.000 1.156 31 F HN 0.701 nan 8.300 nan 0.000 0.463 32 C N -0.658 118.844 119.300 0.338 0.000 2.512 32 C HA 0.363 4.823 4.460 -0.000 0.000 0.276 32 C C 0.803 175.898 174.990 0.174 0.000 1.368 32 C CA 0.496 59.647 59.018 0.221 0.000 1.755 32 C CB -1.317 26.538 27.740 0.192 0.000 2.008 32 C HN 0.735 nan 8.230 nan 0.000 0.511 33 S N 0.036 115.842 115.700 0.176 0.000 2.705 33 S HA 0.523 4.993 4.470 -0.000 0.000 0.280 33 S C 0.502 175.098 174.600 -0.006 0.000 1.174 33 S CA 0.395 58.644 58.200 0.081 0.000 0.823 33 S CB 1.068 64.314 63.200 0.077 0.000 1.162 33 S HN 0.725 nan 8.310 nan 0.000 0.487 34 S N 0.420 116.088 115.700 -0.053 0.000 2.414 34 S HA -0.023 4.447 4.470 -0.000 0.000 0.227 34 S C 1.649 176.157 174.600 -0.153 0.000 1.022 34 S CA 0.869 58.991 58.200 -0.129 0.000 0.958 34 S CB -0.656 62.484 63.200 -0.099 0.000 0.797 34 S HN 0.737 nan 8.310 nan 0.000 0.493 35 K N 0.599 120.947 120.400 -0.086 0.000 2.063 35 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 35 K C 1.989 178.574 176.600 -0.026 0.000 1.048 35 K CA 1.739 57.985 56.287 -0.068 0.000 0.928 35 K CB -0.518 31.938 32.500 -0.075 0.000 0.713 35 K HN 0.501 nan 8.250 nan 0.000 0.442 36 C N 1.110 120.420 119.300 0.017 0.000 2.457 36 C HA -0.004 4.456 4.460 -0.000 0.000 0.278 36 C C 2.246 176.913 174.990 -0.538 0.000 1.309 36 C CA 0.552 59.546 59.018 -0.038 0.000 1.735 36 C CB -0.664 27.259 27.740 0.305 0.000 1.992 36 C HN 0.557 nan 8.230 nan 0.000 0.493 37 E N 1.140 120.905 120.200 -0.724 0.000 2.110 37 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 37 E C 1.731 177.946 176.600 -0.642 0.000 0.988 37 E CA 0.975 56.688 56.400 -1.145 0.000 0.804 37 E CB -0.213 28.914 29.700 -0.955 0.000 0.745 37 E HN 0.627 nan 8.360 nan 0.000 0.458 38 N N 1.002 119.464 118.700 -0.398 0.000 2.171 38 N HA -0.099 4.641 4.740 -0.000 0.000 0.184 38 N C 1.443 176.844 175.510 -0.182 0.000 1.021 38 N CA 0.979 53.881 53.050 -0.247 0.000 0.854 38 N CB -0.380 38.008 38.487 -0.165 0.000 0.994 38 N HN 0.133 nan 8.380 nan 0.000 0.426 39 N N 0.818 119.425 118.700 -0.154 0.000 2.244 39 N HA -0.012 4.728 4.740 -0.000 0.000 0.183 39 N C 1.628 177.086 175.510 -0.086 0.000 1.016 39 N CA 1.161 54.198 53.050 -0.021 0.000 0.866 39 N CB -0.120 38.492 38.487 0.208 0.000 0.980 39 N HN 0.232 nan 8.380 nan 0.000 0.430 40 A N 0.470 123.073 122.820 -0.363 0.000 1.929 40 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 40 A C 1.425 178.957 177.584 -0.087 0.000 1.176 40 A CA 1.357 53.261 52.037 -0.221 0.000 0.628 40 A CB -0.169 18.654 19.000 -0.294 0.000 0.816 40 A HN 0.106 nan 8.150 nan 0.000 0.444 41 D N -0.279 120.017 120.400 -0.174 0.000 2.317 41 D HA 0.016 4.656 4.640 -0.000 0.000 0.211 41 D C 1.630 177.890 176.300 -0.067 0.000 0.966 41 D CA 0.511 54.428 54.000 -0.139 0.000 0.876 41 D CB -0.076 40.596 40.800 -0.213 0.000 0.927 41 D HN 0.427 nan 8.370 nan 0.000 0.519 42 L N -0.622 120.574 121.223 -0.044 0.000 2.478 42 L HA 0.114 4.454 4.340 -0.000 0.000 0.223 42 L C 1.472 178.358 176.870 0.026 0.000 1.140 42 L CA 0.615 55.451 54.840 -0.006 0.000 0.842 42 L CB 0.023 42.088 42.059 0.010 0.000 0.953 42 L HN 0.147 nan 8.230 nan 0.000 0.452 43 G N 0.379 109.206 108.800 0.044 0.000 2.141 43 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.231 43 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.231 43 G C 0.195 175.151 174.900 0.094 0.000 0.984 43 G CA -0.412 44.728 45.100 0.068 0.000 0.660 43 G HN 0.303 nan 8.290 nan 0.000 0.525 44 R N 0.406 120.983 120.500 0.128 0.000 2.410 44 R HA 0.535 4.875 4.340 -0.000 0.000 0.288 44 R C -0.094 176.339 176.300 0.220 0.000 1.051 44 R CA -0.302 55.892 56.100 0.156 0.000 1.021 44 R CB 0.969 31.382 30.300 0.189 0.000 1.032 44 R HN 0.398 nan 8.270 nan 0.000 0.481 45 E N 0.810 121.078 120.200 0.113 0.000 2.175 45 E HA 0.192 4.542 4.350 -0.000 0.000 0.278 45 E C 0.404 176.919 176.600 -0.141 0.000 0.969 45 E CA -0.353 56.065 56.400 0.030 0.000 0.796 45 E CB 1.760 31.458 29.700 -0.002 0.000 1.104 45 E HN 0.712 nan 8.360 nan 0.000 0.395 46 A N 4.041 126.595 122.820 -0.443 0.000 1.958 46 A HA -0.287 4.033 4.320 -0.000 0.000 0.221 46 A C 1.821 179.150 177.584 -0.424 0.000 1.178 46 A CA 1.613 53.229 52.037 -0.703 0.000 0.642 46 A CB -0.356 18.060 19.000 -0.973 0.000 0.816 46 A HN 0.647 nan 8.150 nan 0.000 0.453 47 R N -0.335 119.999 120.500 -0.276 0.000 2.120 47 R HA -0.084 4.256 4.340 -0.000 0.000 0.234 47 R C 1.087 177.294 176.300 -0.156 0.000 1.123 47 R CA 1.310 57.296 56.100 -0.190 0.000 0.975 47 R CB -0.363 29.860 30.300 -0.129 0.000 0.866 47 R HN 0.540 nan 8.270 nan 0.000 0.446 48 N N 0.570 119.187 118.700 -0.137 0.000 2.422 48 N HA 0.025 4.765 4.740 -0.000 0.000 0.181 48 N C 0.098 175.549 175.510 -0.097 0.000 1.080 48 N CA 0.559 53.557 53.050 -0.088 0.000 0.893 48 N CB 0.359 38.821 38.487 -0.042 0.000 0.973 48 N HN 0.161 nan 8.380 nan 0.000 0.456 49 L N 1.329 122.434 121.223 -0.196 0.000 2.255 49 L HA 0.224 4.564 4.340 -0.000 0.000 0.289 49 L C 1.452 178.112 176.870 -0.350 0.000 1.046 49 L CA -0.283 54.395 54.840 -0.269 0.000 0.816 49 L CB 1.464 43.239 42.059 -0.473 0.000 1.197 49 L HN -0.065 nan 8.230 nan 0.000 0.427 50 E N 3.818 123.939 120.200 -0.132 0.000 2.171 50 E HA -0.209 4.141 4.350 -0.000 0.000 0.197 50 E C 1.502 178.089 176.600 -0.022 0.000 0.997 50 E CA 1.789 58.156 56.400 -0.055 0.000 0.810 50 E CB 0.082 29.807 29.700 0.041 0.000 0.738 50 E HN 0.810 nan 8.360 nan 0.000 0.467 51 W N 0.504 121.813 121.300 0.015 0.000 2.519 51 W HA 0.080 4.740 4.660 -0.000 0.000 0.266 51 W C 0.509 177.041 176.519 0.021 0.000 1.253 51 W CA 0.212 57.569 57.345 0.020 0.000 1.274 51 W CB -0.842 28.636 29.460 0.030 0.000 1.114 51 W HN -0.262 nan 8.180 nan 0.000 0.596 52 T N 2.888 117.117 114.554 -0.543 0.000 2.884 52 T HA -0.019 4.331 4.350 -0.000 0.000 0.298 52 T C 0.713 175.280 174.700 -0.220 0.000 0.998 52 T CA 0.071 61.860 62.100 -0.519 0.000 1.124 52 T CB 1.290 69.622 68.868 -0.894 0.000 0.931 52 T HN -0.112 nan 8.240 nan 0.000 0.531 53 D N 2.101 122.431 120.400 -0.117 0.000 2.182 53 D HA -0.077 4.563 4.640 -0.000 0.000 0.201 53 D C 2.111 178.353 176.300 -0.097 0.000 0.986 53 D CA 1.339 55.300 54.000 -0.066 0.000 0.847 53 D CB -0.051 40.737 40.800 -0.020 0.000 0.942 53 D HN 0.548 nan 8.370 nan 0.000 0.467 54 T N 0.080 114.544 114.554 -0.149 0.000 2.746 54 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 54 T C 1.982 176.597 174.700 -0.141 0.000 1.039 54 T CA 1.446 63.457 62.100 -0.148 0.000 1.142 54 T CB -0.293 68.454 68.868 -0.203 0.000 0.866 54 T HN 0.188 nan 8.240 nan 0.000 0.444 55 A N 2.538 125.252 122.820 -0.177 0.000 1.877 55 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 55 A C 1.580 179.108 177.584 -0.094 0.000 1.186 55 A CA 0.898 52.848 52.037 -0.146 0.000 0.620 55 A CB -0.356 18.534 19.000 -0.185 0.000 0.822 55 A HN 0.667 nan 8.150 nan 0.000 0.443 56 R N 0.000 120.451 120.500 -0.081 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 -0.046 0.000 0.000 56 R CB 0.000 30.285 30.300 -0.025 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000