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 1q82_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 0.000 176.281 176.300 -0.031 0.000 0.893 4 R CA 0.000 56.065 56.100 -0.058 0.000 0.921 4 R CB 0.000 30.244 30.300 -0.094 0.000 0.687 5 E N 0.833 121.007 120.200 -0.043 0.000 2.222 5 E HA 0.267 4.617 4.350 -0.000 0.000 0.267 5 E C -1.078 175.522 176.600 0.001 0.000 0.884 5 E CA -0.655 55.737 56.400 -0.013 0.000 0.764 5 E CB 1.990 31.676 29.700 -0.022 0.000 1.169 5 E HN 0.529 nan 8.360 nan 0.000 0.413 6 C N 4.652 123.974 119.300 0.038 0.000 2.651 6 C HA 0.064 4.524 4.460 -0.000 0.000 0.410 6 C C 1.078 176.078 174.990 0.016 0.000 1.372 6 C CA -0.320 58.733 59.018 0.059 0.000 1.707 6 C CB -0.650 27.166 27.740 0.127 0.000 2.501 6 C HN 0.767 nan 8.230 nan 0.000 0.598 7 D N 2.755 123.142 120.400 -0.022 0.000 2.403 7 D HA -0.086 4.554 4.640 -0.000 0.000 0.227 7 D C 0.904 177.181 176.300 -0.037 0.000 0.995 7 D CA 1.328 55.298 54.000 -0.050 0.000 0.928 7 D CB 0.107 40.867 40.800 -0.067 0.000 0.887 7 D HN 0.881 nan 8.370 nan 0.000 0.529 8 Y N 0.188 120.403 120.300 -0.141 0.000 2.347 8 Y HA -0.039 4.511 4.550 -0.000 0.000 0.274 8 Y C 2.433 178.305 175.900 -0.046 0.000 1.124 8 Y CA 0.781 58.840 58.100 -0.068 0.000 1.208 8 Y CB -0.576 37.912 38.460 0.046 0.000 1.142 8 Y HN 0.093 nan 8.280 nan 0.000 0.506 9 C N 0.236 119.571 119.300 0.058 0.000 2.485 9 C HA 0.403 4.863 4.460 -0.000 0.000 0.278 9 C C 1.985 176.924 174.990 -0.085 0.000 1.356 9 C CA 1.064 60.028 59.018 -0.091 0.000 1.747 9 C CB -0.581 27.240 27.740 0.135 0.000 2.001 9 C HN 1.005 nan 8.230 nan 0.000 0.501 10 G N 0.638 109.430 108.800 -0.014 0.000 2.176 10 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.232 10 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.232 10 G C 0.251 175.158 174.900 0.012 0.000 0.986 10 G CA 0.842 45.929 45.100 -0.022 0.000 0.643 10 G HN 1.203 nan 8.290 nan 0.000 0.522 11 T N -0.511 114.074 114.554 0.051 0.000 2.813 11 T HA 0.491 4.841 4.350 -0.000 0.000 0.297 11 T C -0.111 174.621 174.700 0.053 0.000 1.036 11 T CA -0.101 62.034 62.100 0.060 0.000 1.044 11 T CB 1.513 70.438 68.868 0.096 0.000 0.993 11 T HN 0.101 nan 8.240 nan 0.000 0.535 12 D N 1.061 121.487 120.400 0.043 0.000 2.390 12 D HA 0.213 4.853 4.640 -0.000 0.000 0.249 12 D C 0.242 176.571 176.300 0.050 0.000 1.144 12 D CA 0.022 54.043 54.000 0.035 0.000 0.880 12 D CB 0.718 41.533 40.800 0.025 0.000 1.182 12 D HN 0.489 nan 8.370 nan 0.000 0.451 13 I N 2.055 122.655 120.570 0.049 0.000 2.396 13 I HA -0.034 4.136 4.170 -0.000 0.000 0.289 13 I C 0.884 177.032 176.117 0.051 0.000 1.056 13 I CA -0.492 60.848 61.300 0.065 0.000 1.365 13 I CB 0.623 38.671 38.000 0.080 0.000 1.407 13 I HN 0.231 nan 8.210 nan 0.000 0.509 14 E N 10.853 131.085 120.200 0.053 0.000 2.406 14 E HA 0.066 4.416 4.350 -0.000 0.000 0.258 14 E C -2.136 174.489 176.600 0.042 0.000 1.043 14 E CA -1.373 55.052 56.400 0.042 0.000 0.929 14 E CB 0.330 30.055 29.700 0.041 0.000 0.969 14 E HN 0.215 nan 8.360 nan 0.000 0.462 15 P HA -0.002 nan 4.420 nan 0.000 0.263 15 P C 0.484 177.805 177.300 0.034 0.000 1.175 15 P CA 1.133 64.252 63.100 0.032 0.000 0.761 15 P CB 0.569 32.283 31.700 0.023 0.000 0.794 16 G N 1.265 110.088 108.800 0.039 0.000 2.160 16 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.244 16 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.244 16 G C -0.044 174.881 174.900 0.041 0.000 1.022 16 G CA 0.189 45.311 45.100 0.037 0.000 0.741 16 G HN 0.766 nan 8.290 nan 0.000 0.508 17 T N -1.129 113.457 114.554 0.053 0.000 2.868 17 T HA 0.890 5.240 4.350 -0.000 0.000 0.306 17 T C 0.405 175.155 174.700 0.084 0.000 1.224 17 T CA 0.714 62.849 62.100 0.059 0.000 1.012 17 T CB 2.044 70.946 68.868 0.056 0.000 1.221 17 T HN 2.167 nan 8.240 nan 0.000 0.499 18 G N 1.031 109.885 108.800 0.089 0.000 2.661 18 G HA2 0.179 4.139 3.960 -0.000 0.000 0.685 18 G HA3 0.179 4.139 3.960 -0.000 0.000 0.685 18 G C -0.792 174.180 174.900 0.121 0.000 1.298 18 G CA -0.586 44.588 45.100 0.123 0.000 0.855 18 G HN 0.888 nan 8.290 nan 0.000 0.560 19 T N 0.710 115.359 114.554 0.158 0.000 2.893 19 T HA 0.687 5.037 4.350 -0.000 0.000 0.291 19 T C 0.090 174.890 174.700 0.166 0.000 1.028 19 T CA -0.366 61.815 62.100 0.135 0.000 0.995 19 T CB 1.765 70.691 68.868 0.096 0.000 1.051 19 T HN 0.860 nan 8.240 nan 0.000 0.470 20 M N 3.837 123.476 119.600 0.065 0.000 2.078 20 M HA 0.537 5.017 4.480 -0.000 0.000 0.320 20 M C -1.690 174.644 176.300 0.056 0.000 0.969 20 M CA -0.863 54.380 55.300 -0.095 0.000 0.929 20 M CB 0.480 32.890 32.600 -0.316 0.000 1.504 20 M HN 0.622 nan 8.290 nan 0.000 0.419 21 F N 5.880 125.828 119.950 -0.003 0.000 2.411 21 F HA 0.507 5.034 4.527 -0.000 0.000 0.350 21 F C -1.151 174.567 175.800 -0.137 0.000 1.114 21 F CA -0.454 57.520 58.000 -0.045 0.000 1.135 21 F CB 0.951 39.981 39.000 0.050 0.000 1.120 21 F HN 0.277 nan 8.300 nan 0.000 0.495 22 V N 7.065 126.529 119.914 -0.750 0.000 2.350 22 V HA 0.216 4.336 4.120 -0.000 0.000 0.276 22 V C 0.370 175.865 176.094 -0.999 0.000 1.028 22 V CA -0.737 61.204 62.300 -0.598 0.000 0.860 22 V CB 0.475 32.108 31.823 -0.318 0.000 0.990 22 V HN 0.687 nan 8.190 nan 0.000 0.453 23 H N 3.121 121.853 119.070 -0.564 0.000 2.660 23 H HA 0.137 4.693 4.556 -0.000 0.000 0.374 23 H C 1.094 176.292 175.328 -0.215 0.000 1.291 23 H CA -0.092 55.729 56.048 -0.378 0.000 1.437 23 H CB 1.443 31.147 29.762 -0.096 0.000 1.509 23 H HN 0.559 nan 8.280 nan 0.000 0.614 24 K N 0.650 121.064 120.400 0.023 0.000 2.044 24 K HA -0.201 4.119 4.320 -0.000 0.000 0.210 24 K C 1.256 177.865 176.600 0.015 0.000 1.049 24 K CA 2.278 58.573 56.287 0.013 0.000 0.927 24 K CB -0.120 32.410 32.500 0.051 0.000 0.713 24 K HN 0.643 nan 8.250 nan 0.000 0.443 25 D N -1.852 118.572 120.400 0.041 0.000 2.264 25 D HA -0.059 4.581 4.640 -0.000 0.000 0.208 25 D C 1.297 177.602 176.300 0.009 0.000 0.966 25 D CA 1.409 55.421 54.000 0.020 0.000 0.864 25 D CB -0.028 40.781 40.800 0.015 0.000 0.933 25 D HN 0.513 nan 8.370 nan 0.000 0.499 26 G N -0.653 108.155 108.800 0.013 0.000 2.296 26 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.188 26 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.188 26 G C 0.519 175.430 174.900 0.018 0.000 1.000 26 G CA 0.167 45.266 45.100 -0.002 0.000 0.672 26 G HN 0.728 nan 8.290 nan 0.000 0.483 27 A N 0.102 122.949 122.820 0.045 0.000 2.492 27 A HA 0.579 4.899 4.320 -0.000 0.000 0.236 27 A C 0.525 178.216 177.584 0.178 0.000 1.078 27 A CA 1.664 53.734 52.037 0.055 0.000 0.773 27 A CB 0.263 19.214 19.000 -0.083 0.000 1.023 27 A HN 0.812 nan 8.150 nan 0.000 0.504 28 T N 1.238 115.885 114.554 0.155 0.000 2.848 28 T HA 0.586 4.936 4.350 -0.000 0.000 0.285 28 T C -0.686 174.120 174.700 0.176 0.000 0.995 28 T CA -0.153 62.032 62.100 0.141 0.000 0.970 28 T CB 1.364 70.279 68.868 0.079 0.000 0.976 28 T HN 0.623 nan 8.240 nan 0.000 0.441 29 T N 3.438 118.084 114.554 0.153 0.000 2.864 29 T HA 0.331 4.681 4.350 -0.000 0.000 0.299 29 T C -0.799 173.819 174.700 -0.138 0.000 1.011 29 T CA -0.658 61.486 62.100 0.073 0.000 0.975 29 T CB 0.266 69.248 68.868 0.189 0.000 0.962 29 T HN 0.491 nan 8.240 nan 0.000 0.448 30 H N 2.136 121.141 119.070 -0.107 0.000 2.668 30 H HA 0.461 5.017 4.556 -0.000 0.000 0.303 30 H C -0.582 174.642 175.328 -0.173 0.000 1.074 30 H CA -0.218 55.807 56.048 -0.038 0.000 1.406 30 H CB 0.170 29.935 29.762 0.005 0.000 1.442 30 H HN 0.450 nan 8.280 nan 0.000 0.482 31 F N 1.000 121.047 119.950 0.163 0.000 2.450 31 F HA 0.182 4.709 4.527 -0.000 0.000 0.332 31 F C 1.148 177.020 175.800 0.120 0.000 1.093 31 F CA -0.867 57.209 58.000 0.127 0.000 1.003 31 F CB 1.212 40.240 39.000 0.047 0.000 1.151 31 F HN 0.712 nan 8.300 nan 0.000 0.474 32 C N -0.556 118.922 119.300 0.297 0.000 2.673 32 C HA 0.494 4.954 4.460 -0.000 0.000 0.264 32 C C 0.557 175.651 174.990 0.175 0.000 1.304 32 C CA 0.325 59.465 59.018 0.203 0.000 1.727 32 C CB -1.668 26.174 27.740 0.170 0.000 1.932 32 C HN 0.740 nan 8.230 nan 0.000 0.563 33 S N -0.338 115.480 115.700 0.198 0.000 2.611 33 S HA 0.449 4.919 4.470 -0.000 0.000 0.268 33 S C 0.446 175.064 174.600 0.030 0.000 1.156 33 S CA 0.427 58.689 58.200 0.104 0.000 0.817 33 S CB 0.795 64.049 63.200 0.090 0.000 1.122 33 S HN 0.860 nan 8.310 nan 0.000 0.466 34 S N 1.024 116.703 115.700 -0.035 0.000 2.383 34 S HA -0.135 4.335 4.470 -0.000 0.000 0.227 34 S C 1.705 176.234 174.600 -0.119 0.000 1.026 34 S CA 1.237 59.369 58.200 -0.113 0.000 0.981 34 S CB -0.784 62.359 63.200 -0.096 0.000 0.818 34 S HN 0.820 nan 8.310 nan 0.000 0.472 35 K N 0.513 120.875 120.400 -0.063 0.000 2.074 35 K HA -0.157 4.163 4.320 -0.000 0.000 0.209 35 K C 1.983 178.581 176.600 -0.004 0.000 1.048 35 K CA 1.973 58.223 56.287 -0.061 0.000 0.926 35 K CB -0.565 31.880 32.500 -0.092 0.000 0.713 35 K HN 0.593 nan 8.250 nan 0.000 0.444 36 C N 0.802 120.140 119.300 0.063 0.000 2.486 36 C HA 0.053 4.513 4.460 -0.000 0.000 0.279 36 C C 2.235 177.031 174.990 -0.322 0.000 1.302 36 C CA 0.203 59.239 59.018 0.030 0.000 1.720 36 C CB -0.679 27.272 27.740 0.352 0.000 2.030 36 C HN 0.555 nan 8.230 nan 0.000 0.490 37 E N 1.742 121.687 120.200 -0.425 0.000 2.033 37 E HA -0.220 4.130 4.350 -0.000 0.000 0.199 37 E C 1.780 178.048 176.600 -0.553 0.000 1.011 37 E CA 1.326 57.132 56.400 -0.990 0.000 0.815 37 E CB -0.335 28.787 29.700 -0.962 0.000 0.755 37 E HN 0.613 nan 8.360 nan 0.000 0.451 38 N N 0.851 119.345 118.700 -0.344 0.000 2.149 38 N HA -0.136 4.604 4.740 -0.000 0.000 0.188 38 N C 1.473 176.898 175.510 -0.140 0.000 1.019 38 N CA 1.102 54.021 53.050 -0.217 0.000 0.857 38 N CB -0.381 38.016 38.487 -0.150 0.000 0.997 38 N HN 0.171 nan 8.380 nan 0.000 0.426 39 N N 0.631 119.266 118.700 -0.108 0.000 2.270 39 N HA 0.009 4.749 4.740 -0.000 0.000 0.181 39 N C 1.683 177.191 175.510 -0.003 0.000 1.016 39 N CA 0.987 54.054 53.050 0.029 0.000 0.870 39 N CB -0.047 38.588 38.487 0.246 0.000 0.979 39 N HN 0.226 nan 8.380 nan 0.000 0.431 40 A N 0.586 123.273 122.820 -0.222 0.000 1.897 40 A HA -0.081 4.239 4.320 -0.000 0.000 0.215 40 A C 1.562 179.131 177.584 -0.025 0.000 1.181 40 A CA 1.221 53.205 52.037 -0.087 0.000 0.620 40 A CB -0.251 18.672 19.000 -0.129 0.000 0.821 40 A HN 0.124 nan 8.150 nan 0.000 0.443 41 D N 0.058 120.383 120.400 -0.126 0.000 2.309 41 D HA -0.060 4.580 4.640 -0.000 0.000 0.212 41 D C 1.523 177.796 176.300 -0.045 0.000 0.968 41 D CA 0.693 54.627 54.000 -0.110 0.000 0.882 41 D CB -0.107 40.585 40.800 -0.180 0.000 0.918 41 D HN 0.429 nan 8.370 nan 0.000 0.503 42 L N -0.461 120.750 121.223 -0.019 0.000 2.599 42 L HA 0.099 4.439 4.340 -0.000 0.000 0.230 42 L C 1.546 178.440 176.870 0.040 0.000 1.141 42 L CA 0.385 55.232 54.840 0.011 0.000 0.877 42 L CB -0.087 41.989 42.059 0.028 0.000 1.009 42 L HN 0.090 nan 8.230 nan 0.000 0.447 43 G N 0.524 109.357 108.800 0.055 0.000 2.159 43 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.256 43 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.256 43 G C 0.364 175.326 174.900 0.103 0.000 0.977 43 G CA -0.168 44.977 45.100 0.076 0.000 0.652 43 G HN 0.353 nan 8.290 nan 0.000 0.531 44 R N 0.507 121.088 120.500 0.136 0.000 2.582 44 R HA 0.509 4.849 4.340 -0.000 0.000 0.271 44 R C -0.011 176.417 176.300 0.213 0.000 1.078 44 R CA -0.120 56.077 56.100 0.161 0.000 1.127 44 R CB 0.650 31.065 30.300 0.192 0.000 1.038 44 R HN 0.447 nan 8.270 nan 0.000 0.500 45 E N 0.816 121.080 120.200 0.107 0.000 2.158 45 E HA 0.189 4.539 4.350 -0.000 0.000 0.271 45 E C 0.231 176.739 176.600 -0.153 0.000 0.911 45 E CA -0.410 55.996 56.400 0.010 0.000 0.767 45 E CB 1.827 31.514 29.700 -0.021 0.000 1.120 45 E HN 0.705 nan 8.360 nan 0.000 0.405 46 A N 4.046 126.585 122.820 -0.469 0.000 2.042 46 A HA -0.281 4.039 4.320 -0.000 0.000 0.222 46 A C 1.863 179.178 177.584 -0.447 0.000 1.167 46 A CA 1.509 53.111 52.037 -0.724 0.000 0.649 46 A CB -0.360 17.985 19.000 -1.092 0.000 0.809 46 A HN 0.585 nan 8.150 nan 0.000 0.457 47 R N -0.371 119.952 120.500 -0.294 0.000 2.092 47 R HA -0.058 4.282 4.340 -0.000 0.000 0.231 47 R C 1.028 177.225 176.300 -0.171 0.000 1.119 47 R CA 1.270 57.246 56.100 -0.207 0.000 0.970 47 R CB -0.437 29.778 30.300 -0.142 0.000 0.864 47 R HN 0.544 nan 8.270 nan 0.000 0.440 48 N N 0.781 119.395 118.700 -0.144 0.000 2.467 48 N HA 0.027 4.767 4.740 -0.000 0.000 0.184 48 N C 0.210 175.658 175.510 -0.104 0.000 1.106 48 N CA 0.528 53.522 53.050 -0.092 0.000 0.892 48 N CB 0.349 38.811 38.487 -0.043 0.000 0.969 48 N HN 0.171 nan 8.380 nan 0.000 0.454 49 L N 1.308 122.403 121.223 -0.214 0.000 2.265 49 L HA 0.229 4.569 4.340 -0.000 0.000 0.289 49 L C 1.265 177.894 176.870 -0.402 0.000 1.033 49 L CA -0.274 54.380 54.840 -0.309 0.000 0.814 49 L CB 1.491 43.214 42.059 -0.561 0.000 1.203 49 L HN -0.084 nan 8.230 nan 0.000 0.423 50 E N 3.617 123.716 120.200 -0.169 0.000 2.204 50 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 50 E C 1.472 178.051 176.600 -0.036 0.000 0.990 50 E CA 1.326 57.681 56.400 -0.075 0.000 0.821 50 E CB 0.115 29.833 29.700 0.031 0.000 0.750 50 E HN 0.780 nan 8.360 nan 0.000 0.477 51 W N 0.800 122.111 121.300 0.019 0.000 2.584 51 W HA 0.101 4.761 4.660 -0.000 0.000 0.264 51 W C 0.269 176.803 176.519 0.024 0.000 1.264 51 W CA 0.155 57.514 57.345 0.024 0.000 1.306 51 W CB -0.861 28.620 29.460 0.035 0.000 1.110 51 W HN -0.279 nan 8.180 nan 0.000 0.606 52 T N 3.213 117.416 114.554 -0.585 0.000 2.870 52 T HA -0.031 4.319 4.350 -0.000 0.000 0.300 52 T C 0.694 175.260 174.700 -0.222 0.000 0.989 52 T CA 0.179 61.965 62.100 -0.523 0.000 1.139 52 T CB 1.262 69.637 68.868 -0.822 0.000 0.920 52 T HN -0.108 nan 8.240 nan 0.000 0.537 53 D N 2.348 122.683 120.400 -0.108 0.000 2.149 53 D HA -0.086 4.554 4.640 -0.000 0.000 0.198 53 D C 2.154 178.392 176.300 -0.105 0.000 0.990 53 D CA 1.317 55.278 54.000 -0.064 0.000 0.839 53 D CB -0.160 40.627 40.800 -0.021 0.000 0.948 53 D HN 0.514 nan 8.370 nan 0.000 0.460 54 T N 0.353 114.812 114.554 -0.158 0.000 2.580 54 T HA -0.227 4.123 4.350 -0.000 0.000 0.265 54 T C 1.974 176.579 174.700 -0.158 0.000 1.063 54 T CA 2.108 64.108 62.100 -0.167 0.000 1.170 54 T CB -0.567 68.156 68.868 -0.242 0.000 0.863 54 T HN 0.226 nan 8.240 nan 0.000 0.418 55 A N 1.825 124.521 122.820 -0.207 0.000 1.986 55 A HA -0.102 4.218 4.320 -0.000 0.000 0.220 55 A C 1.624 179.140 177.584 -0.113 0.000 1.171 55 A CA 1.275 53.209 52.037 -0.172 0.000 0.640 55 A CB -0.421 18.444 19.000 -0.225 0.000 0.811 55 A HN 0.444 nan 8.150 nan 0.000 0.451 56 R N 0.000 120.441 120.500 -0.099 0.000 0.000 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 56 R CA 0.000 56.066 56.100 -0.057 0.000 0.000 56 R CB 0.000 30.279 30.300 -0.035 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000