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 1jj2_1_T 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 -0.039 0.000 0.893 4 R CA 0.000 56.060 56.100 -0.067 0.000 0.921 4 R CB 0.000 30.238 30.300 -0.103 0.000 0.687 5 E N 1.078 121.247 120.200 -0.053 0.000 2.222 5 E HA 0.237 4.587 4.350 -0.000 0.000 0.267 5 E C -0.980 175.618 176.600 -0.003 0.000 0.884 5 E CA -0.642 55.747 56.400 -0.018 0.000 0.764 5 E CB 1.860 31.545 29.700 -0.024 0.000 1.169 5 E HN 0.553 nan 8.360 nan 0.000 0.413 6 C N 5.050 124.375 119.300 0.041 0.000 2.648 6 C HA 0.041 4.501 4.460 -0.000 0.000 0.406 6 C C 1.040 176.052 174.990 0.036 0.000 1.406 6 C CA -0.316 58.746 59.018 0.073 0.000 1.610 6 C CB -0.808 27.019 27.740 0.146 0.000 2.451 6 C HN 0.750 nan 8.230 nan 0.000 0.608 7 D N 2.951 123.348 120.400 -0.005 0.000 2.403 7 D HA -0.082 4.558 4.640 -0.000 0.000 0.227 7 D C 0.873 177.177 176.300 0.006 0.000 0.995 7 D CA 1.287 55.272 54.000 -0.026 0.000 0.928 7 D CB 0.093 40.865 40.800 -0.047 0.000 0.887 7 D HN 0.897 nan 8.370 nan 0.000 0.529 8 Y N 0.221 120.472 120.300 -0.082 0.000 2.488 8 Y HA -0.045 4.505 4.550 -0.000 0.000 0.262 8 Y C 2.468 178.357 175.900 -0.017 0.000 1.108 8 Y CA 0.798 58.892 58.100 -0.010 0.000 1.299 8 Y CB -0.514 38.026 38.460 0.133 0.000 1.231 8 Y HN 0.114 nan 8.280 nan 0.000 0.507 9 C N -0.175 119.176 119.300 0.085 0.000 2.485 9 C HA 0.503 4.963 4.460 -0.000 0.000 0.277 9 C C 2.019 176.969 174.990 -0.066 0.000 1.376 9 C CA 0.743 59.716 59.018 -0.074 0.000 1.759 9 C CB -0.326 27.495 27.740 0.135 0.000 1.970 9 C HN 0.978 nan 8.230 nan 0.000 0.509 10 G N 0.681 109.480 108.800 -0.002 0.000 2.254 10 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.225 10 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.225 10 G C 0.364 175.276 174.900 0.020 0.000 1.003 10 G CA 0.784 45.877 45.100 -0.012 0.000 0.622 10 G HN 1.190 nan 8.290 nan 0.000 0.507 11 T N 0.042 114.630 114.554 0.057 0.000 2.748 11 T HA 0.447 4.797 4.350 -0.000 0.000 0.304 11 T C -0.081 174.652 174.700 0.055 0.000 1.041 11 T CA 0.256 62.394 62.100 0.062 0.000 1.033 11 T CB 1.170 70.095 68.868 0.094 0.000 0.995 11 T HN 0.156 nan 8.240 nan 0.000 0.536 12 D N 0.865 121.292 120.400 0.045 0.000 2.350 12 D HA 0.232 4.872 4.640 -0.000 0.000 0.249 12 D C 0.199 176.529 176.300 0.050 0.000 1.119 12 D CA -0.023 53.998 54.000 0.036 0.000 0.886 12 D CB 0.780 41.594 40.800 0.025 0.000 1.195 12 D HN 0.496 nan 8.370 nan 0.000 0.437 13 I N 2.131 122.729 120.570 0.048 0.000 2.379 13 I HA -0.038 4.132 4.170 -0.000 0.000 0.290 13 I C 0.848 176.995 176.117 0.050 0.000 1.063 13 I CA -0.481 60.858 61.300 0.063 0.000 1.351 13 I CB 0.564 38.609 38.000 0.075 0.000 1.410 13 I HN 0.231 nan 8.210 nan 0.000 0.505 14 E N 10.900 131.131 120.200 0.052 0.000 2.585 14 E HA 0.037 4.387 4.350 -0.000 0.000 0.252 14 E C -2.138 174.487 176.600 0.041 0.000 0.981 14 E CA -1.159 55.266 56.400 0.042 0.000 0.943 14 E CB 0.337 30.062 29.700 0.041 0.000 0.923 14 E HN 0.218 nan 8.360 nan 0.000 0.486 15 P HA 0.034 nan 4.420 nan 0.000 0.266 15 P C 0.366 177.686 177.300 0.035 0.000 1.193 15 P CA 0.911 64.031 63.100 0.032 0.000 0.770 15 P CB 0.544 32.258 31.700 0.023 0.000 0.836 16 G N 0.644 109.467 108.800 0.038 0.000 2.246 16 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.273 16 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.273 16 G C -0.088 174.837 174.900 0.041 0.000 1.055 16 G CA 0.287 45.409 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 0.424 175.173 174.700 0.083 0.000 1.401 17 T CA 0.806 62.942 62.100 0.060 0.000 1.028 17 T CB 1.847 70.748 68.868 0.056 0.000 1.317 17 T HN 2.212 nan 8.240 nan 0.000 0.495 18 G N 1.041 109.894 108.800 0.088 0.000 2.712 18 G HA2 0.149 4.109 3.960 -0.000 0.000 0.683 18 G HA3 0.149 4.109 3.960 -0.000 0.000 0.683 18 G C -0.756 174.218 174.900 0.125 0.000 1.320 18 G CA -0.459 44.715 45.100 0.123 0.000 0.847 18 G HN 0.910 nan 8.290 nan 0.000 0.553 19 T N 0.760 115.414 114.554 0.167 0.000 2.893 19 T HA 0.684 5.034 4.350 -0.000 0.000 0.291 19 T C 0.075 174.882 174.700 0.177 0.000 1.028 19 T CA -0.407 61.785 62.100 0.153 0.000 0.995 19 T CB 1.782 70.732 68.868 0.137 0.000 1.051 19 T HN 0.786 nan 8.240 nan 0.000 0.470 20 M N 3.708 123.350 119.600 0.070 0.000 2.125 20 M HA 0.550 5.030 4.480 -0.000 0.000 0.321 20 M C -1.712 174.624 176.300 0.061 0.000 0.983 20 M CA -0.911 54.338 55.300 -0.086 0.000 0.934 20 M CB 0.700 33.107 32.600 -0.322 0.000 1.542 20 M HN 0.655 nan 8.290 nan 0.000 0.424 21 F N 6.013 125.960 119.950 -0.004 0.000 2.410 21 F HA 0.526 5.053 4.527 -0.000 0.000 0.349 21 F C -1.191 174.551 175.800 -0.097 0.000 1.117 21 F CA -0.543 57.445 58.000 -0.021 0.000 1.104 21 F CB 0.953 39.997 39.000 0.073 0.000 1.122 21 F HN 0.251 nan 8.300 nan 0.000 0.483 22 V N 7.014 126.440 119.914 -0.812 0.000 2.364 22 V HA 0.202 4.322 4.120 -0.000 0.000 0.272 22 V C 0.433 175.935 176.094 -0.986 0.000 1.036 22 V CA -0.697 61.231 62.300 -0.619 0.000 0.880 22 V CB 0.332 31.954 31.823 -0.335 0.000 0.991 22 V HN 0.700 nan 8.190 nan 0.000 0.460 23 H N 3.211 121.952 119.070 -0.548 0.000 2.671 23 H HA 0.112 4.668 4.556 -0.000 0.000 0.372 23 H C 1.098 176.315 175.328 -0.184 0.000 1.227 23 H CA -0.035 55.833 56.048 -0.301 0.000 1.426 23 H CB 1.466 31.217 29.762 -0.018 0.000 1.480 23 H HN 0.566 nan 8.280 nan 0.000 0.611 24 K N 0.750 121.185 120.400 0.059 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 0.026 0.000 1.048 24 K CA 2.185 58.490 56.287 0.029 0.000 0.927 24 K CB -0.119 32.419 32.500 0.063 0.000 0.712 24 K HN 0.642 nan 8.250 nan 0.000 0.441 25 D N -1.706 118.724 120.400 0.051 0.000 2.348 25 D HA -0.026 4.614 4.640 -0.000 0.000 0.216 25 D C 1.172 177.478 176.300 0.009 0.000 0.970 25 D CA 1.140 55.154 54.000 0.024 0.000 0.889 25 D CB 0.176 40.986 40.800 0.017 0.000 0.912 25 D HN 0.501 nan 8.370 nan 0.000 0.524 26 G N -0.712 108.095 108.800 0.012 0.000 2.218 26 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.216 26 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.216 26 G C 0.551 175.456 174.900 0.009 0.000 0.994 26 G CA 0.157 45.255 45.100 -0.004 0.000 0.637 26 G HN 0.786 nan 8.290 nan 0.000 0.505 27 A N -0.006 122.825 122.820 0.019 0.000 2.448 27 A HA 0.633 4.953 4.320 -0.000 0.000 0.239 27 A C 0.562 178.226 177.584 0.133 0.000 1.080 27 A CA 1.598 53.636 52.037 0.002 0.000 0.779 27 A CB 0.350 19.248 19.000 -0.169 0.000 1.026 27 A HN 0.825 nan 8.150 nan 0.000 0.499 28 T N 0.958 115.583 114.554 0.119 0.000 2.876 28 T HA 0.631 4.981 4.350 -0.000 0.000 0.289 28 T C -0.702 174.095 174.700 0.162 0.000 1.014 28 T CA -0.186 61.992 62.100 0.130 0.000 0.986 28 T CB 1.501 70.397 68.868 0.047 0.000 1.021 28 T HN 0.629 nan 8.240 nan 0.000 0.458 29 T N 3.032 117.660 114.554 0.124 0.000 2.906 29 T HA 0.336 4.686 4.350 -0.000 0.000 0.302 29 T C -0.955 173.615 174.700 -0.217 0.000 1.002 29 T CA -0.679 61.431 62.100 0.017 0.000 0.988 29 T CB 0.313 69.252 68.868 0.118 0.000 0.972 29 T HN 0.500 nan 8.240 nan 0.000 0.447 30 H N 1.992 120.960 119.070 -0.170 0.000 2.620 30 H HA 0.501 5.057 4.556 -0.000 0.000 0.313 30 H C -0.620 174.572 175.328 -0.226 0.000 1.075 30 H CA -0.244 55.747 56.048 -0.094 0.000 1.397 30 H CB 0.267 30.017 29.762 -0.021 0.000 1.446 30 H HN 0.464 nan 8.280 nan 0.000 0.493 31 F N 1.036 121.088 119.950 0.169 0.000 2.480 31 F HA 0.182 4.709 4.527 -0.000 0.000 0.329 31 F C 1.141 177.013 175.800 0.120 0.000 1.091 31 F CA -0.867 57.210 58.000 0.129 0.000 0.972 31 F CB 1.224 40.255 39.000 0.051 0.000 1.150 31 F HN 0.713 nan 8.300 nan 0.000 0.467 32 C N -1.016 118.470 119.300 0.309 0.000 2.563 32 C HA 0.437 4.897 4.460 -0.000 0.000 0.268 32 C C 0.668 175.762 174.990 0.173 0.000 1.365 32 C CA 0.295 59.438 59.018 0.208 0.000 1.754 32 C CB -1.615 26.234 27.740 0.181 0.000 1.932 32 C HN 0.740 nan 8.230 nan 0.000 0.536 33 S N -0.275 115.538 115.700 0.188 0.000 2.636 33 S HA 0.464 4.934 4.470 -0.000 0.000 0.268 33 S C 0.426 175.035 174.600 0.015 0.000 1.159 33 S CA 0.371 58.627 58.200 0.093 0.000 0.815 33 S CB 0.801 64.050 63.200 0.082 0.000 1.130 33 S HN 0.747 nan 8.310 nan 0.000 0.471 34 S N 0.791 116.467 115.700 -0.040 0.000 2.387 34 S HA -0.093 4.377 4.470 -0.000 0.000 0.226 34 S C 1.705 176.230 174.600 -0.126 0.000 1.026 34 S CA 1.113 59.244 58.200 -0.116 0.000 0.972 34 S CB -0.758 62.386 63.200 -0.094 0.000 0.814 34 S HN 0.804 nan 8.310 nan 0.000 0.477 35 K N 0.565 120.924 120.400 -0.068 0.000 2.074 35 K HA -0.151 4.169 4.320 -0.000 0.000 0.209 35 K C 2.062 178.666 176.600 0.006 0.000 1.048 35 K CA 1.900 58.152 56.287 -0.058 0.000 0.926 35 K CB -0.603 31.843 32.500 -0.091 0.000 0.713 35 K HN 0.524 nan 8.250 nan 0.000 0.444 36 C N 1.072 120.414 119.300 0.069 0.000 2.476 36 C HA -0.003 4.457 4.460 -0.000 0.000 0.278 36 C C 2.301 177.048 174.990 -0.404 0.000 1.274 36 C CA 0.658 59.700 59.018 0.039 0.000 1.713 36 C CB -0.721 27.228 27.740 0.348 0.000 2.039 36 C HN 0.581 nan 8.230 nan 0.000 0.484 37 E N 1.271 121.131 120.200 -0.566 0.000 2.049 37 E HA -0.211 4.139 4.350 -0.000 0.000 0.198 37 E C 1.811 178.041 176.600 -0.616 0.000 1.007 37 E CA 1.260 56.986 56.400 -1.124 0.000 0.809 37 E CB -0.319 28.731 29.700 -1.083 0.000 0.749 37 E HN 0.604 nan 8.360 nan 0.000 0.450 38 N N 0.930 119.403 118.700 -0.378 0.000 2.120 38 N HA -0.133 4.607 4.740 -0.000 0.000 0.188 38 N C 1.514 176.926 175.510 -0.164 0.000 1.024 38 N CA 1.127 54.035 53.050 -0.236 0.000 0.852 38 N CB -0.416 37.976 38.487 -0.158 0.000 1.003 38 N HN 0.156 nan 8.380 nan 0.000 0.424 39 N N 0.782 119.407 118.700 -0.125 0.000 2.223 39 N HA -0.030 4.710 4.740 -0.000 0.000 0.185 39 N C 1.683 177.170 175.510 -0.038 0.000 1.016 39 N CA 1.155 54.211 53.050 0.010 0.000 0.863 39 N CB -0.127 38.501 38.487 0.236 0.000 0.983 39 N HN 0.244 nan 8.380 nan 0.000 0.429 40 A N 0.734 123.393 122.820 -0.269 0.000 1.872 40 A HA -0.114 4.206 4.320 -0.000 0.000 0.214 40 A C 1.600 179.141 177.584 -0.071 0.000 1.187 40 A CA 1.368 53.319 52.037 -0.145 0.000 0.614 40 A CB -0.382 18.485 19.000 -0.223 0.000 0.826 40 A HN 0.136 nan 8.150 nan 0.000 0.442 41 D N 0.059 120.359 120.400 -0.166 0.000 2.311 41 D HA -0.090 4.550 4.640 -0.000 0.000 0.212 41 D C 1.537 177.798 176.300 -0.064 0.000 0.972 41 D CA 0.770 54.688 54.000 -0.138 0.000 0.887 41 D CB -0.168 40.514 40.800 -0.196 0.000 0.915 41 D HN 0.450 nan 8.370 nan 0.000 0.497 42 L N -0.538 120.663 121.223 -0.036 0.000 2.599 42 L HA 0.099 4.439 4.340 -0.000 0.000 0.230 42 L C 1.565 178.451 176.870 0.027 0.000 1.141 42 L CA 0.391 55.230 54.840 -0.001 0.000 0.877 42 L CB -0.113 41.956 42.059 0.017 0.000 1.009 42 L HN 0.090 nan 8.230 nan 0.000 0.447 43 G N 0.600 109.424 108.800 0.040 0.000 2.159 43 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.256 43 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.256 43 G C 0.333 175.286 174.900 0.090 0.000 0.977 43 G CA -0.163 44.975 45.100 0.063 0.000 0.652 43 G HN 0.360 nan 8.290 nan 0.000 0.531 44 R N 0.612 121.184 120.500 0.120 0.000 2.490 44 R HA 0.489 4.829 4.340 -0.000 0.000 0.278 44 R C 0.031 176.447 176.300 0.193 0.000 1.069 44 R CA -0.169 56.016 56.100 0.141 0.000 1.080 44 R CB 0.697 31.098 30.300 0.169 0.000 1.030 44 R HN 0.463 nan 8.270 nan 0.000 0.491 45 E N 1.194 121.448 120.200 0.090 0.000 2.156 45 E HA 0.177 4.527 4.350 -0.000 0.000 0.279 45 E C 0.352 176.858 176.600 -0.156 0.000 0.965 45 E CA -0.384 56.020 56.400 0.007 0.000 0.789 45 E CB 1.739 31.426 29.700 -0.023 0.000 1.098 45 E HN 0.703 nan 8.360 nan 0.000 0.397 46 A N 4.302 126.838 122.820 -0.473 0.000 1.997 46 A HA -0.287 4.033 4.320 -0.000 0.000 0.221 46 A C 1.868 179.195 177.584 -0.428 0.000 1.172 46 A CA 1.507 53.120 52.037 -0.707 0.000 0.645 46 A CB -0.404 17.934 19.000 -1.103 0.000 0.813 46 A HN 0.608 nan 8.150 nan 0.000 0.454 47 R N -0.271 120.056 120.500 -0.287 0.000 2.152 47 R HA -0.081 4.259 4.340 -0.000 0.000 0.232 47 R C 0.703 176.904 176.300 -0.164 0.000 1.117 47 R CA 1.279 57.259 56.100 -0.200 0.000 0.981 47 R CB -0.443 29.776 30.300 -0.136 0.000 0.870 47 R HN 0.548 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 0.074 4.814 4.740 -0.000 0.000 0.189 48 N C -0.019 175.426 175.510 -0.108 0.000 1.113 48 N CA 0.377 53.370 53.050 -0.095 0.000 0.858 48 N CB 0.554 39.012 38.487 -0.048 0.000 0.970 48 N HN 0.159 nan 8.380 nan 0.000 0.471 49 L N 1.339 122.431 121.223 -0.218 0.000 2.277 49 L HA 0.256 4.596 4.340 -0.000 0.000 0.284 49 L C 1.207 177.844 176.870 -0.387 0.000 1.028 49 L CA -0.265 54.389 54.840 -0.310 0.000 0.835 49 L CB 1.418 43.132 42.059 -0.576 0.000 1.215 49 L HN -0.091 nan 8.230 nan 0.000 0.425 50 E N 3.390 123.501 120.200 -0.148 0.000 2.273 50 E HA -0.196 4.154 4.350 -0.000 0.000 0.198 50 E C 1.339 177.929 176.600 -0.016 0.000 1.002 50 E CA 1.479 57.841 56.400 -0.063 0.000 0.828 50 E CB 0.112 29.833 29.700 0.036 0.000 0.747 50 E HN 0.773 nan 8.360 nan 0.000 0.491 51 W N 0.481 121.792 121.300 0.018 0.000 2.770 51 W HA 0.153 4.813 4.660 -0.000 0.000 0.256 51 W C 0.169 176.702 176.519 0.023 0.000 1.291 51 W CA -0.009 57.349 57.345 0.022 0.000 1.396 51 W CB -0.701 28.779 29.460 0.032 0.000 1.114 51 W HN -0.289 nan 8.180 nan 0.000 0.637 52 T N 3.226 117.463 114.554 -0.528 0.000 2.870 52 T HA -0.027 4.323 4.350 -0.000 0.000 0.300 52 T C 0.725 175.310 174.700 -0.192 0.000 0.989 52 T CA 0.185 62.000 62.100 -0.476 0.000 1.139 52 T CB 1.338 69.768 68.868 -0.731 0.000 0.920 52 T HN -0.115 nan 8.240 nan 0.000 0.537 53 D N 2.334 122.680 120.400 -0.090 0.000 2.149 53 D HA -0.086 4.554 4.640 -0.000 0.000 0.198 53 D C 2.144 178.388 176.300 -0.092 0.000 0.990 53 D CA 1.319 55.288 54.000 -0.051 0.000 0.839 53 D CB -0.206 40.586 40.800 -0.012 0.000 0.948 53 D HN 0.517 nan 8.370 nan 0.000 0.460 54 T N 0.534 115.003 114.554 -0.143 0.000 2.544 54 T HA -0.245 4.105 4.350 -0.000 0.000 0.264 54 T C 1.987 176.602 174.700 -0.143 0.000 1.096 54 T CA 2.240 64.248 62.100 -0.153 0.000 1.181 54 T CB -0.663 68.072 68.868 -0.223 0.000 0.864 54 T HN 0.229 nan 8.240 nan 0.000 0.415 55 A N 2.021 124.728 122.820 -0.188 0.000 1.958 55 A HA -0.142 4.178 4.320 -0.000 0.000 0.221 55 A C 1.626 179.150 177.584 -0.099 0.000 1.178 55 A CA 1.385 53.330 52.037 -0.153 0.000 0.642 55 A CB -0.534 18.349 19.000 -0.196 0.000 0.816 55 A HN 0.465 nan 8.150 nan 0.000 0.453 56 R N 0.000 120.448 120.500 -0.087 0.000 0.000 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 56 R CA 0.000 56.071 56.100 -0.048 0.000 0.000 56 R CB 0.000 30.284 30.300 -0.027 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000