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 1q81_1_V 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 0.000 176.272 176.300 -0.047 0.000 0.893 4 R CA 0.000 56.054 56.100 -0.076 0.000 0.921 4 R CB 0.000 30.224 30.300 -0.128 0.000 0.687 5 E N 0.929 121.095 120.200 -0.057 0.000 2.210 5 E HA 0.252 4.602 4.350 -0.000 0.000 0.266 5 E C -1.088 175.503 176.600 -0.015 0.000 0.883 5 E CA -0.633 55.751 56.400 -0.027 0.000 0.761 5 E CB 1.901 31.582 29.700 -0.033 0.000 1.156 5 E HN 0.529 nan 8.360 nan 0.000 0.412 6 C N 4.915 124.228 119.300 0.022 0.000 2.651 6 C HA 0.058 4.518 4.460 -0.000 0.000 0.410 6 C C 0.895 175.890 174.990 0.008 0.000 1.372 6 C CA -0.338 58.707 59.018 0.046 0.000 1.707 6 C CB -0.699 27.108 27.740 0.110 0.000 2.501 6 C HN 0.734 nan 8.230 nan 0.000 0.598 7 D N 3.335 123.719 120.400 -0.026 0.000 2.389 7 D HA -0.069 4.571 4.640 -0.000 0.000 0.250 7 D C 0.574 176.858 176.300 -0.026 0.000 1.136 7 D CA 1.064 55.037 54.000 -0.045 0.000 0.945 7 D CB 0.157 40.928 40.800 -0.048 0.000 0.890 7 D HN 0.882 nan 8.370 nan 0.000 0.525 8 Y N -0.098 120.114 120.300 -0.147 0.000 2.972 8 Y HA -0.023 4.527 4.550 -0.000 0.000 0.229 8 Y C 2.308 178.163 175.900 -0.075 0.000 0.980 8 Y CA 0.426 58.470 58.100 -0.093 0.000 1.475 8 Y CB -0.372 38.081 38.460 -0.011 0.000 1.459 8 Y HN 0.122 nan 8.280 nan 0.000 0.460 9 C N -0.252 118.997 119.300 -0.085 0.000 2.527 9 C HA 0.585 5.045 4.460 -0.000 0.000 0.280 9 C C 1.915 176.812 174.990 -0.155 0.000 1.353 9 C CA 0.812 59.682 59.018 -0.247 0.000 1.749 9 C CB -0.017 27.658 27.740 -0.108 0.000 2.088 9 C HN 1.022 nan 8.230 nan 0.000 0.508 10 G N 0.955 109.721 108.800 -0.056 0.000 2.179 10 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.220 10 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.220 10 G C 0.163 175.054 174.900 -0.014 0.000 0.990 10 G CA 0.633 45.705 45.100 -0.047 0.000 0.646 10 G HN 1.119 nan 8.290 nan 0.000 0.517 11 T N -0.392 114.172 114.554 0.018 0.000 2.802 11 T HA 0.439 4.789 4.350 -0.000 0.000 0.305 11 T C -0.127 174.593 174.700 0.033 0.000 1.053 11 T CA -0.049 62.072 62.100 0.035 0.000 1.058 11 T CB 1.429 70.341 68.868 0.074 0.000 0.988 11 T HN 0.103 nan 8.240 nan 0.000 0.539 12 D N 1.377 121.794 120.400 0.028 0.000 2.358 12 D HA 0.215 4.855 4.640 -0.000 0.000 0.258 12 D C 0.401 176.722 176.300 0.035 0.000 1.223 12 D CA 0.021 54.034 54.000 0.021 0.000 0.886 12 D CB 0.492 41.300 40.800 0.015 0.000 1.120 12 D HN 0.481 nan 8.370 nan 0.000 0.482 13 I N 1.986 122.576 120.570 0.034 0.000 2.556 13 I HA -0.051 4.119 4.170 -0.000 0.000 0.284 13 I C 1.020 177.160 176.117 0.039 0.000 1.114 13 I CA -0.305 61.025 61.300 0.050 0.000 1.418 13 I CB 0.521 38.558 38.000 0.061 0.000 1.394 13 I HN 0.214 nan 8.210 nan 0.000 0.552 14 E N 10.314 130.541 120.200 0.046 0.000 2.351 14 E HA 0.117 4.467 4.350 -0.000 0.000 0.266 14 E C -2.173 174.448 176.600 0.036 0.000 1.031 14 E CA -1.586 54.837 56.400 0.037 0.000 0.911 14 E CB 0.408 30.131 29.700 0.039 0.000 0.986 14 E HN 0.210 nan 8.360 nan 0.000 0.446 15 P HA -0.010 nan 4.420 nan 0.000 0.264 15 P C 0.463 177.782 177.300 0.030 0.000 1.179 15 P CA 1.050 64.166 63.100 0.026 0.000 0.763 15 P CB 0.538 32.249 31.700 0.018 0.000 0.806 16 G N 1.157 109.978 108.800 0.034 0.000 2.198 16 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.260 16 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.260 16 G C -0.043 174.881 174.900 0.041 0.000 1.025 16 G CA 0.374 45.495 45.100 0.035 0.000 0.769 16 G HN 0.777 nan 8.290 nan 0.000 0.507 17 T N -0.996 113.589 114.554 0.051 0.000 2.923 17 T HA 0.850 5.200 4.350 -0.000 0.000 0.311 17 T C 0.288 175.038 174.700 0.083 0.000 1.183 17 T CA 0.646 62.781 62.100 0.059 0.000 1.020 17 T CB 2.109 71.009 68.868 0.054 0.000 1.165 17 T HN 2.128 nan 8.240 nan 0.000 0.482 18 G N 1.362 110.217 108.800 0.092 0.000 2.570 18 G HA2 0.221 4.181 3.960 -0.000 0.000 0.686 18 G HA3 0.221 4.181 3.960 -0.000 0.000 0.686 18 G C -0.860 174.119 174.900 0.133 0.000 1.257 18 G CA -0.830 44.348 45.100 0.130 0.000 0.846 18 G HN 0.838 nan 8.290 nan 0.000 0.627 19 T N 1.274 115.929 114.554 0.168 0.000 2.863 19 T HA 0.683 5.033 4.350 -0.000 0.000 0.285 19 T C 0.181 174.993 174.700 0.187 0.000 1.009 19 T CA -0.438 61.748 62.100 0.144 0.000 0.989 19 T CB 1.749 70.673 68.868 0.095 0.000 1.004 19 T HN 0.727 nan 8.240 nan 0.000 0.455 20 M N 3.914 123.568 119.600 0.090 0.000 2.101 20 M HA 0.532 5.012 4.480 -0.000 0.000 0.340 20 M C -1.609 174.725 176.300 0.056 0.000 1.057 20 M CA -0.911 54.358 55.300 -0.052 0.000 0.984 20 M CB 0.598 33.023 32.600 -0.293 0.000 1.560 20 M HN 0.622 nan 8.290 nan 0.000 0.435 21 F N 6.155 126.079 119.950 -0.043 0.000 2.405 21 F HA 0.493 5.020 4.527 -0.000 0.000 0.355 21 F C -1.136 174.543 175.800 -0.201 0.000 1.121 21 F CA -0.673 57.276 58.000 -0.085 0.000 1.112 21 F CB 0.874 39.873 39.000 -0.001 0.000 1.126 21 F HN 0.235 nan 8.300 nan 0.000 0.481 22 V N 7.235 126.696 119.914 -0.755 0.000 2.385 22 V HA 0.169 4.289 4.120 -0.000 0.000 0.269 22 V C 0.572 176.021 176.094 -1.076 0.000 1.043 22 V CA -0.631 61.272 62.300 -0.661 0.000 0.906 22 V CB 0.159 31.784 31.823 -0.330 0.000 0.995 22 V HN 0.678 nan 8.190 nan 0.000 0.467 23 H N 3.247 121.915 119.070 -0.669 0.000 2.660 23 H HA 0.122 4.678 4.556 -0.000 0.000 0.374 23 H C 1.109 176.287 175.328 -0.249 0.000 1.291 23 H CA -0.048 55.716 56.048 -0.473 0.000 1.437 23 H CB 1.306 30.963 29.762 -0.174 0.000 1.509 23 H HN 0.560 nan 8.280 nan 0.000 0.614 24 K N 0.535 120.953 120.400 0.030 0.000 1.991 24 K HA -0.197 4.123 4.320 -0.000 0.000 0.212 24 K C 1.399 178.003 176.600 0.007 0.000 1.049 24 K CA 2.224 58.522 56.287 0.018 0.000 0.932 24 K CB -0.251 32.280 32.500 0.053 0.000 0.717 24 K HN 0.660 nan 8.250 nan 0.000 0.441 25 D N -1.651 118.761 120.400 0.020 0.000 2.265 25 D HA -0.099 4.541 4.640 -0.000 0.000 0.208 25 D C 1.242 177.538 176.300 -0.007 0.000 0.977 25 D CA 1.589 55.590 54.000 0.001 0.000 0.871 25 D CB -0.087 40.707 40.800 -0.011 0.000 0.925 25 D HN 0.568 nan 8.370 nan 0.000 0.485 26 G N -0.899 107.898 108.800 -0.006 0.000 2.296 26 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.188 26 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.188 26 G C 0.524 175.422 174.900 -0.003 0.000 1.000 26 G CA 0.216 45.305 45.100 -0.018 0.000 0.672 26 G HN 0.763 nan 8.290 nan 0.000 0.483 27 A N 0.067 122.907 122.820 0.033 0.000 2.492 27 A HA 0.587 4.907 4.320 -0.000 0.000 0.236 27 A C 0.523 178.227 177.584 0.201 0.000 1.078 27 A CA 1.668 53.755 52.037 0.084 0.000 0.773 27 A CB 0.272 19.237 19.000 -0.058 0.000 1.023 27 A HN 0.811 nan 8.150 nan 0.000 0.504 28 T N 1.038 115.692 114.554 0.166 0.000 2.848 28 T HA 0.609 4.959 4.350 -0.000 0.000 0.285 28 T C -0.740 174.014 174.700 0.090 0.000 0.995 28 T CA -0.142 61.989 62.100 0.051 0.000 0.970 28 T CB 1.374 70.234 68.868 -0.014 0.000 0.976 28 T HN 0.635 nan 8.240 nan 0.000 0.441 29 T N 3.311 117.854 114.554 -0.017 0.000 2.906 29 T HA 0.310 4.660 4.350 -0.000 0.000 0.302 29 T C -0.962 173.643 174.700 -0.159 0.000 1.002 29 T CA -0.670 61.411 62.100 -0.031 0.000 0.988 29 T CB 0.314 69.194 68.868 0.020 0.000 0.972 29 T HN 0.503 nan 8.240 nan 0.000 0.447 30 H N 2.317 121.328 119.070 -0.099 0.000 2.782 30 H HA 0.421 4.977 4.556 -0.000 0.000 0.285 30 H C -0.517 174.762 175.328 -0.082 0.000 1.093 30 H CA -0.306 55.734 56.048 -0.013 0.000 1.410 30 H CB -0.067 29.701 29.762 0.010 0.000 1.439 30 H HN 0.436 nan 8.280 nan 0.000 0.469 31 F N 1.259 121.304 119.950 0.158 0.000 2.404 31 F HA 0.140 4.667 4.527 -0.000 0.000 0.339 31 F C 1.365 177.236 175.800 0.118 0.000 1.105 31 F CA -0.800 57.274 58.000 0.123 0.000 1.087 31 F CB 0.963 39.990 39.000 0.044 0.000 1.143 31 F HN 0.699 nan 8.300 nan 0.000 0.491 32 C N -0.928 118.552 119.300 0.299 0.000 2.533 32 C HA 0.384 4.844 4.460 -0.000 0.000 0.272 32 C C 0.705 175.804 174.990 0.182 0.000 1.371 32 C CA 0.341 59.482 59.018 0.206 0.000 1.758 32 C CB -1.420 26.424 27.740 0.173 0.000 1.972 32 C HN 0.732 nan 8.230 nan 0.000 0.522 33 S N -0.052 115.774 115.700 0.209 0.000 2.596 33 S HA 0.501 4.971 4.470 -0.000 0.000 0.270 33 S C 0.487 175.129 174.600 0.071 0.000 1.155 33 S CA 0.404 58.682 58.200 0.129 0.000 0.827 33 S CB 1.122 64.399 63.200 0.128 0.000 1.130 33 S HN 0.768 nan 8.310 nan 0.000 0.467 34 S N 1.180 116.881 115.700 0.002 0.000 2.368 34 S HA -0.195 4.275 4.470 -0.000 0.000 0.225 34 S C 1.723 176.278 174.600 -0.075 0.000 1.030 34 S CA 1.306 59.462 58.200 -0.073 0.000 0.999 34 S CB -0.801 62.359 63.200 -0.067 0.000 0.844 34 S HN 0.830 nan 8.310 nan 0.000 0.459 35 K N 0.694 121.084 120.400 -0.017 0.000 2.044 35 K HA -0.173 4.147 4.320 -0.000 0.000 0.210 35 K C 2.135 178.785 176.600 0.083 0.000 1.049 35 K CA 2.037 58.321 56.287 -0.005 0.000 0.927 35 K CB -0.693 31.788 32.500 -0.032 0.000 0.713 35 K HN 0.587 nan 8.250 nan 0.000 0.443 36 C N 1.109 120.527 119.300 0.196 0.000 2.489 36 C HA -0.004 4.456 4.460 -0.000 0.000 0.279 36 C C 2.343 177.234 174.990 -0.166 0.000 1.266 36 C CA 0.633 59.807 59.018 0.261 0.000 1.707 36 C CB -0.911 27.143 27.740 0.524 0.000 2.059 36 C HN 0.579 nan 8.230 nan 0.000 0.481 37 E N 1.514 121.534 120.200 -0.300 0.000 2.065 37 E HA -0.237 4.113 4.350 -0.000 0.000 0.201 37 E C 1.727 177.999 176.600 -0.546 0.000 1.016 37 E CA 1.440 57.263 56.400 -0.962 0.000 0.818 37 E CB -0.349 28.779 29.700 -0.953 0.000 0.749 37 E HN 0.620 nan 8.360 nan 0.000 0.453 38 N N 0.607 119.120 118.700 -0.312 0.000 2.381 38 N HA -0.095 4.645 4.740 -0.000 0.000 0.182 38 N C 1.284 176.732 175.510 -0.104 0.000 1.025 38 N CA 0.823 53.757 53.050 -0.193 0.000 0.888 38 N CB -0.225 38.182 38.487 -0.133 0.000 0.965 38 N HN 0.186 nan 8.380 nan 0.000 0.438 39 N N 0.747 119.417 118.700 -0.050 0.000 2.250 39 N HA 0.042 4.782 4.740 -0.000 0.000 0.181 39 N C 1.770 177.297 175.510 0.028 0.000 1.017 39 N CA 0.926 54.033 53.050 0.095 0.000 0.866 39 N CB -0.048 38.665 38.487 0.376 0.000 0.985 39 N HN 0.168 nan 8.380 nan 0.000 0.429 40 A N 0.976 123.673 122.820 -0.204 0.000 1.877 40 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 40 A C 1.606 179.159 177.584 -0.052 0.000 1.186 40 A CA 1.529 53.482 52.037 -0.140 0.000 0.620 40 A CB -0.529 18.338 19.000 -0.222 0.000 0.822 40 A HN 0.168 nan 8.150 nan 0.000 0.443 41 D N -0.057 120.259 120.400 -0.140 0.000 2.265 41 D HA -0.102 4.538 4.640 -0.000 0.000 0.208 41 D C 1.661 177.932 176.300 -0.047 0.000 0.977 41 D CA 0.819 54.750 54.000 -0.117 0.000 0.871 41 D CB -0.163 40.528 40.800 -0.181 0.000 0.925 41 D HN 0.464 nan 8.370 nan 0.000 0.485 42 L N -0.619 120.594 121.223 -0.018 0.000 2.478 42 L HA 0.065 4.405 4.340 -0.000 0.000 0.223 42 L C 1.631 178.525 176.870 0.040 0.000 1.140 42 L CA 0.601 55.450 54.840 0.014 0.000 0.842 42 L CB -0.042 42.038 42.059 0.034 0.000 0.953 42 L HN 0.118 nan 8.230 nan 0.000 0.452 43 G N 0.363 109.197 108.800 0.057 0.000 2.141 43 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.231 43 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.231 43 G C 0.273 175.236 174.900 0.106 0.000 0.984 43 G CA -0.333 44.814 45.100 0.077 0.000 0.660 43 G HN 0.303 nan 8.290 nan 0.000 0.525 44 R N 0.450 121.034 120.500 0.140 0.000 2.560 44 R HA 0.541 4.881 4.340 -0.000 0.000 0.270 44 R C -0.074 176.363 176.300 0.227 0.000 1.074 44 R CA -0.166 56.034 56.100 0.167 0.000 1.140 44 R CB 0.669 31.088 30.300 0.200 0.000 1.073 44 R HN 0.433 nan 8.270 nan 0.000 0.527 45 E N 0.864 121.146 120.200 0.137 0.000 2.145 45 E HA 0.193 4.543 4.350 -0.000 0.000 0.270 45 E C 0.215 176.754 176.600 -0.102 0.000 0.906 45 E CA -0.410 56.030 56.400 0.067 0.000 0.761 45 E CB 1.818 31.530 29.700 0.021 0.000 1.116 45 E HN 0.710 nan 8.360 nan 0.000 0.408 46 A N 4.114 126.690 122.820 -0.407 0.000 2.067 46 A HA -0.308 4.012 4.320 -0.000 0.000 0.224 46 A C 1.833 179.163 177.584 -0.424 0.000 1.172 46 A CA 1.621 53.237 52.037 -0.701 0.000 0.662 46 A CB -0.459 17.863 19.000 -1.130 0.000 0.814 46 A HN 0.603 nan 8.150 nan 0.000 0.468 47 R N -0.528 119.811 120.500 -0.268 0.000 2.189 47 R HA -0.029 4.311 4.340 -0.000 0.000 0.223 47 R C 0.479 176.693 176.300 -0.144 0.000 1.092 47 R CA 1.119 57.106 56.100 -0.188 0.000 0.989 47 R CB -0.324 29.901 30.300 -0.125 0.000 0.876 47 R HN 0.519 nan 8.270 nan 0.000 0.457 48 N N 0.536 119.164 118.700 -0.120 0.000 2.270 48 N HA 0.116 4.856 4.740 -0.000 0.000 0.198 48 N C -0.175 175.299 175.510 -0.060 0.000 1.117 48 N CA 0.294 53.305 53.050 -0.064 0.000 0.845 48 N CB 0.736 39.213 38.487 -0.018 0.000 0.980 48 N HN 0.134 nan 8.380 nan 0.000 0.486 49 L N 1.071 122.198 121.223 -0.159 0.000 2.280 49 L HA 0.290 4.630 4.340 -0.000 0.000 0.287 49 L C 1.170 177.860 176.870 -0.300 0.000 1.023 49 L CA -0.326 54.396 54.840 -0.195 0.000 0.819 49 L CB 1.874 43.696 42.059 -0.395 0.000 1.212 49 L HN -0.094 nan 8.230 nan 0.000 0.420 50 E N 3.423 123.576 120.200 -0.079 0.000 2.268 50 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 50 E C 1.310 177.898 176.600 -0.021 0.000 0.995 50 E CA 1.122 57.499 56.400 -0.038 0.000 0.836 50 E CB 0.147 29.879 29.700 0.054 0.000 0.763 50 E HN 0.758 nan 8.360 nan 0.000 0.491 51 W N 0.798 122.103 121.300 0.007 0.000 2.905 51 W HA 0.147 4.807 4.660 -0.000 0.000 0.251 51 W C 0.085 176.609 176.519 0.008 0.000 1.305 51 W CA 0.060 57.413 57.345 0.012 0.000 1.465 51 W CB -0.786 28.689 29.460 0.025 0.000 1.122 51 W HN -0.293 nan 8.180 nan 0.000 0.659 52 T N 3.227 117.327 114.554 -0.758 0.000 2.851 52 T HA -0.006 4.344 4.350 -0.000 0.000 0.298 52 T C 0.604 175.121 174.700 -0.306 0.000 0.977 52 T CA 0.129 61.818 62.100 -0.685 0.000 1.126 52 T CB 1.348 69.677 68.868 -0.898 0.000 0.916 52 T HN -0.127 nan 8.240 nan 0.000 0.529 53 D N 2.239 122.526 120.400 -0.189 0.000 2.190 53 D HA -0.093 4.547 4.640 -0.000 0.000 0.200 53 D C 2.109 178.325 176.300 -0.139 0.000 0.992 53 D CA 1.346 55.279 54.000 -0.111 0.000 0.854 53 D CB -0.134 40.627 40.800 -0.064 0.000 0.936 53 D HN 0.512 nan 8.370 nan 0.000 0.462 54 T N 0.090 114.523 114.554 -0.202 0.000 2.652 54 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 54 T C 2.007 176.602 174.700 -0.176 0.000 1.039 54 T CA 1.764 63.746 62.100 -0.196 0.000 1.153 54 T CB -0.459 68.244 68.868 -0.275 0.000 0.863 54 T HN 0.227 nan 8.240 nan 0.000 0.428 55 A N 1.757 124.445 122.820 -0.219 0.000 1.933 55 A HA -0.025 4.295 4.320 -0.000 0.000 0.218 55 A C 1.639 179.153 177.584 -0.116 0.000 1.175 55 A CA 1.010 52.944 52.037 -0.172 0.000 0.628 55 A CB -0.335 18.539 19.000 -0.210 0.000 0.814 55 A HN 0.414 nan 8.150 nan 0.000 0.444 56 R N 0.000 120.433 120.500 -0.111 0.000 0.000 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 56 R CA 0.000 56.059 56.100 -0.068 0.000 0.000 56 R CB 0.000 30.269 30.300 -0.051 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000