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 1jmu_1_E DATA FIRST_RESID 10 DATA SEQUENCE TINVTGDGNV FKPSAETSST AVPSLSLSPG MLN 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.704 174.700 0.006 0.000 1.109 10 T CA 0.000 62.103 62.100 0.005 0.000 1.349 10 T CB 0.000 68.871 68.868 0.004 0.000 0.612 11 I N -2.145 118.429 120.570 0.007 0.000 2.969 11 I HA 0.858 5.028 4.170 -0.000 0.000 0.307 11 I C -1.350 174.772 176.117 0.008 0.000 1.149 11 I CA -1.321 59.984 61.300 0.009 0.000 1.008 11 I CB 2.279 40.285 38.000 0.011 0.000 1.232 11 I HN 0.038 nan 8.210 nan 0.000 0.435 12 N N 3.171 121.876 118.700 0.008 0.000 2.518 12 N HA 0.345 5.085 4.740 -0.000 0.000 0.254 12 N C 0.396 175.910 175.510 0.007 0.000 0.979 12 N CA -0.599 52.454 53.050 0.006 0.000 0.930 12 N CB 1.836 40.326 38.487 0.005 0.000 1.152 12 N HN 0.602 nan 8.380 nan 0.000 0.505 13 V N 2.347 122.265 119.914 0.006 0.000 2.568 13 V HA -0.178 3.942 4.120 -0.000 0.000 0.253 13 V C 1.485 177.579 176.094 -0.000 0.000 1.072 13 V CA 1.981 64.284 62.300 0.005 0.000 1.084 13 V CB -0.576 31.249 31.823 0.003 0.000 0.676 13 V HN 0.687 nan 8.190 nan 0.000 0.469 14 T N -0.576 113.976 114.554 -0.002 0.000 3.086 14 T HA 0.267 4.617 4.350 -0.000 0.000 0.250 14 T C 0.991 175.690 174.700 -0.002 0.000 1.074 14 T CA 0.614 62.710 62.100 -0.005 0.000 0.988 14 T CB 0.198 69.063 68.868 -0.006 0.000 0.988 14 T HN 0.582 nan 8.240 nan 0.000 0.530 15 G N 0.975 109.776 108.800 0.002 0.000 2.621 15 G HA2 0.394 4.354 3.960 -0.000 0.000 0.271 15 G HA3 0.394 4.354 3.960 -0.000 0.000 0.271 15 G C -0.459 174.445 174.900 0.007 0.000 1.236 15 G CA -0.554 44.549 45.100 0.004 0.000 0.958 15 G HN 0.124 nan 8.290 nan 0.000 0.512 16 D N -1.319 119.086 120.400 0.008 0.000 2.511 16 D HA 0.406 5.046 4.640 -0.000 0.000 0.276 16 D C 1.511 177.819 176.300 0.014 0.000 1.220 16 D CA 0.602 54.608 54.000 0.010 0.000 1.077 16 D CB 0.208 41.013 40.800 0.008 0.000 1.126 16 D HN 0.825 nan 8.370 nan 0.000 0.583 17 G N -0.351 108.458 108.800 0.016 0.000 2.205 17 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.269 17 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.269 17 G C 0.414 175.328 174.900 0.024 0.000 0.977 17 G CA 0.300 45.411 45.100 0.018 0.000 0.652 17 G HN 0.412 nan 8.290 nan 0.000 0.539 18 N N -0.414 118.304 118.700 0.030 0.000 2.483 18 N HA 0.516 5.256 4.740 -0.000 0.000 0.269 18 N C -0.023 175.523 175.510 0.060 0.000 1.209 18 N CA 0.070 53.146 53.050 0.042 0.000 0.969 18 N CB 1.673 40.186 38.487 0.044 0.000 1.173 18 N HN 0.130 nan 8.380 nan 0.000 0.475 19 V N 1.881 121.839 119.914 0.073 0.000 2.531 19 V HA 0.373 4.493 4.120 -0.000 0.000 0.301 19 V C -0.942 175.236 176.094 0.140 0.000 1.034 19 V CA -0.721 61.629 62.300 0.084 0.000 0.865 19 V CB 1.344 33.189 31.823 0.037 0.000 0.995 19 V HN 0.522 nan 8.190 nan 0.000 0.424 20 F N 4.934 124.884 119.950 -0.000 0.000 2.564 20 F HA 0.525 5.052 4.527 -0.000 0.000 0.361 20 F C 0.258 176.058 175.800 -0.000 0.000 1.161 20 F CA -0.485 57.515 58.000 -0.000 0.000 1.198 20 F CB 0.645 39.645 39.000 -0.000 0.000 1.424 20 F HN 0.353 nan 8.300 nan 0.000 0.517 21 K N 5.012 125.242 120.400 -0.283 0.000 2.624 21 K HA 0.350 4.670 4.320 -0.000 0.000 0.200 21 K C -2.518 173.908 176.600 -0.290 0.000 1.036 21 K CA -1.608 54.545 56.287 -0.224 0.000 1.029 21 K CB 0.948 33.393 32.500 -0.092 0.000 1.317 21 K HN 0.286 nan 8.250 nan 0.000 0.555 22 P HA 0.027 nan 4.420 nan 0.000 0.268 22 P C -0.669 176.536 177.300 -0.159 0.000 1.204 22 P CA -0.072 62.845 63.100 -0.305 0.000 0.768 22 P CB 0.922 32.428 31.700 -0.324 0.000 0.842 23 S N 0.489 116.120 115.700 -0.115 0.000 2.579 23 S HA 0.659 5.129 4.470 -0.000 0.000 0.272 23 S C 0.800 175.367 174.600 -0.055 0.000 1.141 23 S CA -0.248 57.908 58.200 -0.072 0.000 0.843 23 S CB 1.653 64.816 63.200 -0.062 0.000 1.122 23 S HN 0.311 nan 8.310 nan 0.000 0.468 24 A N 1.186 123.982 122.820 -0.039 0.000 1.908 24 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 24 A C 1.749 179.316 177.584 -0.029 0.000 1.181 24 A CA 2.039 54.058 52.037 -0.030 0.000 0.627 24 A CB -1.225 17.762 19.000 -0.022 0.000 0.818 24 A HN 0.872 nan 8.150 nan 0.000 0.445 25 E N -0.285 119.898 120.200 -0.029 0.000 2.265 25 E HA -0.086 4.264 4.350 -0.000 0.000 0.196 25 E C 1.538 178.120 176.600 -0.029 0.000 0.996 25 E CA 1.497 57.882 56.400 -0.026 0.000 0.832 25 E CB -0.385 29.300 29.700 -0.024 0.000 0.756 25 E HN 0.781 nan 8.360 nan 0.000 0.491 26 T N -2.698 111.833 114.554 -0.039 0.000 3.248 26 T HA 0.264 4.614 4.350 -0.000 0.000 0.271 26 T C 0.242 174.916 174.700 -0.043 0.000 1.005 26 T CA -0.526 61.548 62.100 -0.043 0.000 0.902 26 T CB 0.016 68.850 68.868 -0.056 0.000 1.102 26 T HN -0.228 nan 8.240 nan 0.000 0.548 27 S N 3.813 119.493 115.700 -0.035 0.000 2.737 27 S HA 0.156 4.626 4.470 -0.000 0.000 0.315 27 S C 0.903 175.489 174.600 -0.025 0.000 1.236 27 S CA -0.229 57.953 58.200 -0.030 0.000 1.093 27 S CB -0.189 62.998 63.200 -0.021 0.000 0.832 27 S HN 0.862 nan 8.310 nan 0.000 0.507 28 S N 3.517 119.202 115.700 -0.025 0.000 2.560 28 S HA 0.504 4.974 4.470 -0.000 0.000 0.284 28 S C 0.221 174.816 174.600 -0.009 0.000 1.327 28 S CA -0.521 57.669 58.200 -0.017 0.000 1.055 28 S CB 0.524 63.717 63.200 -0.013 0.000 0.868 28 S HN 0.856 nan 8.310 nan 0.000 0.506 29 T N -1.833 112.717 114.554 -0.007 0.000 2.886 29 T HA 0.760 5.110 4.350 -0.000 0.000 0.330 29 T C -0.106 174.593 174.700 -0.002 0.000 1.488 29 T CA -0.415 61.683 62.100 -0.004 0.000 1.054 29 T CB 1.095 69.960 68.868 -0.005 0.000 1.348 29 T HN 1.047 nan 8.240 nan 0.000 0.489 30 A N 0.972 123.792 122.820 -0.001 0.000 2.385 30 A HA 0.866 5.186 4.320 -0.000 0.000 0.209 30 A C -0.299 177.285 177.584 -0.000 0.000 2.123 30 A CA -0.004 52.034 52.037 0.000 0.000 1.674 30 A CB 0.160 19.161 19.000 0.002 0.000 1.212 30 A HN 1.356 nan 8.150 nan 0.000 0.422 31 V N 1.734 121.648 119.914 0.001 0.000 2.666 31 V HA 0.231 4.351 4.120 -0.000 0.000 0.269 31 V C -2.012 174.083 176.094 0.001 0.000 0.926 31 V CA -0.570 61.730 62.300 0.000 0.000 1.035 31 V CB 0.093 31.916 31.823 0.001 0.000 1.099 31 V HN 0.591 nan 8.190 nan 0.000 0.519 32 P HA -0.044 nan 4.420 nan 0.000 0.213 32 P C 0.545 177.846 177.300 0.001 0.000 1.170 32 P CA 1.335 64.436 63.100 0.001 0.000 0.898 32 P CB 0.205 31.906 31.700 0.001 0.000 0.787 33 S N -2.345 113.355 115.700 0.000 0.000 2.579 33 S HA 0.689 5.159 4.470 -0.000 0.000 0.272 33 S C -0.913 173.687 174.600 -0.000 0.000 1.141 33 S CA -0.970 57.230 58.200 0.000 0.000 0.843 33 S CB 1.336 64.536 63.200 0.000 0.000 1.122 33 S HN -0.082 nan 8.310 nan 0.000 0.468 34 L N 0.477 121.700 121.223 -0.000 0.000 2.183 34 L HA 0.709 5.049 4.340 -0.000 0.000 0.253 34 L C -0.015 176.855 176.870 -0.000 0.000 1.048 34 L CA -1.104 53.736 54.840 -0.000 0.000 0.890 34 L CB 1.844 43.903 42.059 -0.000 0.000 1.476 34 L HN 0.751 nan 8.230 nan 0.000 0.455 35 S N 0.596 116.296 115.700 -0.000 0.000 2.464 35 S HA 0.492 4.962 4.470 -0.000 0.000 0.313 35 S C 0.006 174.606 174.600 -0.000 0.000 1.078 35 S CA -0.472 57.728 58.200 -0.000 0.000 1.096 35 S CB -0.363 62.837 63.200 -0.000 0.000 1.032 35 S HN 0.471 nan 8.310 nan 0.000 0.498 36 L N 3.882 125.105 121.223 -0.000 0.000 3.066 36 L HA 0.265 4.605 4.340 -0.000 0.000 0.265 36 L C 0.837 177.707 176.870 0.000 0.000 1.232 36 L CA -0.394 54.446 54.840 0.000 0.000 1.031 36 L CB 0.193 42.252 42.059 0.000 0.000 1.379 36 L HN 0.617 nan 8.230 nan 0.000 0.563 37 S N -0.935 114.765 115.700 0.000 0.000 2.568 37 S HA 0.167 4.637 4.470 -0.000 0.000 0.282 37 S C -1.696 172.904 174.600 0.000 0.000 1.338 37 S CA -0.900 57.300 58.200 0.000 0.000 1.045 37 S CB 0.771 63.971 63.200 -0.000 0.000 0.873 37 S HN -0.053 nan 8.310 nan 0.000 0.516 38 P HA -0.009 nan 4.420 nan 0.000 0.214 38 P C 1.817 179.117 177.300 -0.000 0.000 1.163 38 P CA 1.592 64.692 63.100 0.000 0.000 0.883 38 P CB -0.478 31.222 31.700 0.000 0.000 0.788 39 G N -1.019 107.781 108.800 -0.000 0.000 2.462 39 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.220 39 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.220 39 G C 1.376 176.275 174.900 -0.000 0.000 1.121 39 G CA 0.866 45.966 45.100 -0.000 0.000 0.758 39 G HN 0.128 nan 8.290 nan 0.000 0.559 40 M N -0.149 119.451 119.600 -0.000 0.000 2.287 40 M HA 0.267 4.747 4.480 -0.000 0.000 0.266 40 M C 2.510 178.810 176.300 -0.000 0.000 1.079 40 M CA 0.638 55.937 55.300 -0.000 0.000 1.146 40 M CB -0.858 31.742 32.600 -0.000 0.000 1.374 40 M HN 0.177 nan 8.290 nan 0.000 0.435 41 L N -0.235 120.988 121.223 -0.000 0.000 2.217 41 L HA -0.069 4.271 4.340 -0.000 0.000 0.211 41 L C 1.142 178.012 176.870 -0.000 0.000 1.107 41 L CA 0.125 54.965 54.840 -0.000 0.000 0.783 41 L CB -0.483 41.576 42.059 -0.000 0.000 0.919 41 L HN 0.509 nan 8.230 nan 0.000 0.442 42 N N 0.000 118.700 118.700 -0.000 0.000 1.763 42 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 42 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 42 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 42 N HN 0.000 nan 8.380 nan 0.000 0.667