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 2xux_1_6 DATA FIRST_RESID 5 DATA SEQUENCE VRIKLLLECT ECKRRNYATE KNKRNTPNKL ELRKYCPWCR KHTVHREVKI 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.091 176.094 -0.005 0.000 1.182 5 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 5 V CB 0.000 31.820 31.823 -0.004 0.000 1.184 6 R N 1.050 121.548 120.500 -0.005 0.000 2.549 6 R HA 0.851 5.191 4.340 -0.000 0.000 0.267 6 R C 0.319 176.617 176.300 -0.003 0.000 1.045 6 R CA -0.507 55.591 56.100 -0.004 0.000 1.115 6 R CB 0.154 30.452 30.300 -0.004 0.000 1.121 6 R HN 0.670 nan 8.270 nan 0.000 0.543 7 I N -1.223 119.345 120.570 -0.003 0.000 5.489 7 I HA -0.343 3.826 4.170 -0.000 0.000 0.165 7 I C 1.030 177.145 176.117 -0.003 0.000 1.813 7 I CA 1.507 62.805 61.300 -0.002 0.000 2.013 7 I CB -1.120 36.879 38.000 -0.002 0.000 3.348 7 I HN 0.692 nan 8.210 nan 0.000 0.172 8 K N 1.024 121.422 120.400 -0.004 0.000 2.436 8 K HA 0.384 4.703 4.320 -0.000 0.000 0.198 8 K C 0.242 176.839 176.600 -0.006 0.000 1.174 8 K CA 0.300 56.584 56.287 -0.005 0.000 0.951 8 K CB 0.305 32.802 32.500 -0.005 0.000 1.040 8 K HN 0.230 nan 8.250 nan 0.000 0.536 9 L N 2.228 123.447 121.223 -0.006 0.000 4.672 9 L HA -0.183 4.156 4.340 -0.000 0.000 0.582 9 L C -0.225 176.640 176.870 -0.009 0.000 1.080 9 L CA 0.939 55.775 54.840 -0.007 0.000 0.459 9 L CB -1.990 40.066 42.059 -0.005 0.000 0.341 9 L HN 0.203 nan 8.230 nan 0.000 1.168 10 L N 2.203 123.420 121.223 -0.011 0.000 2.439 10 L HA 0.861 5.201 4.340 -0.000 0.000 0.261 10 L C 0.283 177.146 176.870 -0.012 0.000 1.153 10 L CA -1.005 53.827 54.840 -0.014 0.000 0.808 10 L CB 1.169 43.217 42.059 -0.018 0.000 1.126 10 L HN 0.936 nan 8.230 nan 0.000 0.460 11 L N -0.511 120.705 121.223 -0.012 0.000 2.999 11 L HA 0.668 5.008 4.340 -0.000 0.000 0.274 11 L C -1.288 175.583 176.870 0.002 0.000 1.044 11 L CA -0.819 54.019 54.840 -0.002 0.000 0.943 11 L CB 1.390 43.452 42.059 0.004 0.000 1.522 11 L HN 0.868 nan 8.230 nan 0.000 0.400 12 E N -0.242 119.979 120.200 0.035 0.000 2.416 12 E HA 0.727 5.077 4.350 -0.000 0.000 0.273 12 E C -1.393 175.293 176.600 0.143 0.000 0.935 12 E CA -0.688 55.760 56.400 0.081 0.000 0.784 12 E CB 2.275 32.030 29.700 0.093 0.000 1.301 12 E HN 0.669 nan 8.360 nan 0.000 0.454 13 C N 0.915 120.314 119.300 0.165 0.000 2.376 13 C HA 0.710 5.170 4.460 -0.000 0.000 0.335 13 C C 0.083 175.264 174.990 0.319 0.000 1.229 13 C CA -0.417 58.708 59.018 0.179 0.000 1.867 13 C CB 1.050 28.791 27.740 0.002 0.000 2.319 13 C HN 0.657 nan 8.230 nan 0.000 0.515 14 T N 2.318 116.987 114.554 0.191 0.000 2.847 14 T HA 0.257 4.607 4.350 -0.000 0.000 0.291 14 T C -0.416 174.000 174.700 -0.473 0.000 0.998 14 T CA -0.270 61.751 62.100 -0.131 0.000 0.967 14 T CB 0.542 69.207 68.868 -0.339 0.000 0.954 14 T HN 0.875 nan 8.240 nan 0.000 0.441 15 E N 4.252 123.893 120.200 -0.930 0.000 2.442 15 E HA 0.085 4.435 4.350 -0.000 0.000 0.262 15 E C 0.222 176.551 176.600 -0.451 0.000 1.004 15 E CA -0.379 55.377 56.400 -1.074 0.000 0.928 15 E CB 0.365 29.727 29.700 -0.562 0.000 0.937 15 E HN 0.765 nan 8.360 nan 0.000 0.446 16 C N 3.027 122.149 119.300 -0.298 0.000 2.724 16 C HA 0.100 4.559 4.460 -0.000 0.000 0.270 16 C C 0.574 175.478 174.990 -0.144 0.000 2.271 16 C CA -0.054 58.859 59.018 -0.175 0.000 1.857 16 C CB -0.750 26.925 27.740 -0.108 0.000 1.917 16 C HN 1.040 nan 8.230 nan 0.000 0.551 17 K N -0.643 119.699 120.400 -0.096 0.000 3.071 17 K HA -0.173 4.147 4.320 -0.000 0.000 0.265 17 K C 0.224 176.768 176.600 -0.093 0.000 1.060 17 K CA 0.830 57.072 56.287 -0.076 0.000 0.767 17 K CB -1.496 30.964 32.500 -0.067 0.000 1.241 17 K HN 0.663 nan 8.250 nan 0.000 0.486 18 R N -0.332 120.104 120.500 -0.107 0.000 2.995 18 R HA -0.347 3.992 4.340 -0.000 0.000 0.716 18 R C 1.044 177.230 176.300 -0.190 0.000 0.386 18 R CA 2.050 58.071 56.100 -0.132 0.000 2.177 18 R CB 0.002 30.252 30.300 -0.084 0.000 0.643 18 R HN 0.451 nan 8.270 nan 0.000 0.684 19 R N -0.781 119.579 120.500 -0.234 0.000 3.862 19 R HA -0.362 3.978 4.340 -0.000 0.000 0.335 19 R C -0.387 175.463 176.300 -0.751 0.000 0.387 19 R CA 2.289 58.177 56.100 -0.353 0.000 1.138 19 R CB -1.704 28.538 30.300 -0.098 0.000 0.907 19 R HN 0.971 nan 8.270 nan 0.000 0.580 20 N N 0.729 119.224 118.700 -0.342 0.000 2.356 20 N HA -0.234 4.506 4.740 -0.000 0.000 0.346 20 N C -0.722 174.660 175.510 -0.213 0.000 1.227 20 N CA 1.913 54.866 53.050 -0.162 0.000 0.765 20 N CB -0.311 38.128 38.487 -0.079 0.000 1.007 20 N HN 0.335 nan 8.380 nan 0.000 0.536 21 Y N -0.265 120.101 120.300 0.111 0.000 2.686 21 Y HA 0.695 5.245 4.550 -0.000 0.000 0.330 21 Y C 0.898 176.893 175.900 0.158 0.000 1.082 21 Y CA -0.376 57.805 58.100 0.135 0.000 1.158 21 Y CB 1.376 39.883 38.460 0.079 0.000 1.333 21 Y HN 0.507 nan 8.280 nan 0.000 0.519 22 A N -0.825 122.186 122.820 0.319 0.000 1.806 22 A HA 0.323 4.643 4.320 -0.000 0.000 0.193 22 A C 0.350 177.977 177.584 0.073 0.000 1.883 22 A CA 0.544 52.685 52.037 0.173 0.000 1.434 22 A CB -0.681 18.409 19.000 0.150 0.000 1.505 22 A HN 1.321 nan 8.150 nan 0.000 0.364 23 T N -0.034 114.550 114.554 0.051 0.000 0.543 23 T HA -0.100 4.250 4.350 -0.000 0.000 0.774 23 T C -0.196 174.471 174.700 -0.055 0.000 0.992 23 T CA 1.467 63.564 62.100 -0.005 0.000 4.076 23 T CB -0.683 68.184 68.868 -0.001 0.000 2.302 23 T HN 0.735 nan 8.240 nan 0.000 0.398 24 E N 2.998 123.159 120.200 -0.065 0.000 4.039 24 E HA 0.608 4.958 4.350 -0.000 0.000 0.144 24 E C -0.209 176.368 176.600 -0.039 0.000 1.036 24 E CA -0.895 55.467 56.400 -0.064 0.000 0.882 24 E CB 0.799 30.436 29.700 -0.106 0.000 1.874 24 E HN 0.888 nan 8.360 nan 0.000 0.392 25 K N 0.638 121.016 120.400 -0.037 0.000 2.562 25 K HA 0.310 4.630 4.320 -0.000 0.000 0.267 25 K C -0.902 175.685 176.600 -0.021 0.000 0.938 25 K CA -0.425 55.848 56.287 -0.024 0.000 0.840 25 K CB 1.913 34.402 32.500 -0.019 0.000 1.390 25 K HN 0.281 nan 8.250 nan 0.000 0.428 26 N N 1.414 120.105 118.700 -0.014 0.000 2.868 26 N HA 0.332 5.072 4.740 -0.000 0.000 0.301 26 N C -0.257 175.248 175.510 -0.008 0.000 1.364 26 N CA -0.435 52.608 53.050 -0.011 0.000 0.767 26 N CB 0.278 38.760 38.487 -0.007 0.000 1.120 26 N HN 0.507 nan 8.380 nan 0.000 0.470 27 K N 0.103 120.500 120.400 -0.005 0.000 3.109 27 K HA 0.095 4.415 4.320 -0.000 0.000 0.115 27 K C 0.197 176.796 176.600 -0.002 0.000 0.976 27 K CA -0.009 56.276 56.287 -0.004 0.000 1.044 27 K CB -0.217 32.281 32.500 -0.004 0.000 0.724 27 K HN 0.585 nan 8.250 nan 0.000 0.350 28 R N 0.145 120.644 120.500 -0.002 0.000 3.462 28 R HA -0.416 3.924 4.340 -0.000 0.000 0.574 28 R C 1.473 177.773 176.300 -0.000 0.000 0.274 28 R CA 2.917 59.017 56.100 -0.001 0.000 0.685 28 R CB -1.839 28.461 30.300 -0.000 0.000 0.616 28 R HN 0.505 nan 8.270 nan 0.000 0.317 29 N N 0.630 119.330 118.700 -0.000 0.000 2.043 29 N HA -0.127 4.613 4.740 -0.000 0.000 0.193 29 N C 0.688 176.198 175.510 0.000 0.000 1.037 29 N CA 1.881 54.931 53.050 0.000 0.000 0.851 29 N CB -0.418 38.069 38.487 -0.000 0.000 1.027 29 N HN 0.345 nan 8.380 nan 0.000 0.422 30 T N 1.458 116.012 114.554 -0.000 0.000 2.856 30 T HA 0.041 4.391 4.350 -0.000 0.000 0.329 30 T C -2.437 172.263 174.700 -0.000 0.000 1.094 30 T CA -0.917 61.183 62.100 -0.000 0.000 1.112 30 T CB 0.243 69.111 68.868 -0.001 0.000 1.009 30 T HN 0.126 nan 8.240 nan 0.000 0.550 31 P HA -0.035 nan 4.420 nan 0.000 0.170 31 P C -0.924 176.376 177.300 0.000 0.000 0.837 31 P CA 0.772 63.872 63.100 0.001 0.000 1.279 31 P CB -0.261 31.439 31.700 0.001 0.000 1.424 32 N N 2.049 120.749 118.700 0.001 0.000 2.578 32 N HA 0.109 4.849 4.740 -0.000 0.000 0.282 32 N C -0.087 175.424 175.510 0.002 0.000 1.119 32 N CA -0.598 52.452 53.050 0.001 0.000 0.948 32 N CB 1.972 40.459 38.487 -0.001 0.000 1.546 32 N HN 0.135 nan 8.380 nan 0.000 0.525 33 K N 2.007 122.409 120.400 0.003 0.000 4.310 33 K HA 0.492 4.811 4.320 -0.000 0.000 0.185 33 K C -0.443 176.160 176.600 0.005 0.000 1.134 33 K CA -0.210 56.079 56.287 0.004 0.000 1.860 33 K CB 0.543 33.046 32.500 0.005 0.000 2.614 33 K HN 0.334 nan 8.250 nan 0.000 0.570 34 L N 1.488 122.715 121.223 0.006 0.000 2.333 34 L HA 0.327 4.667 4.340 -0.000 0.000 0.269 34 L C -0.502 176.373 176.870 0.009 0.000 1.010 34 L CA -0.819 54.026 54.840 0.009 0.000 0.818 34 L CB 1.899 43.964 42.059 0.011 0.000 1.306 34 L HN 0.572 nan 8.230 nan 0.000 0.430 35 E N 1.934 122.139 120.200 0.009 0.000 2.345 35 E HA 0.589 4.939 4.350 -0.000 0.000 0.259 35 E C -1.366 175.243 176.600 0.016 0.000 1.117 35 E CA -0.222 56.181 56.400 0.006 0.000 0.913 35 E CB 1.213 30.912 29.700 -0.002 0.000 1.057 35 E HN 0.331 nan 8.360 nan 0.000 0.432 36 L N 2.593 123.826 121.223 0.017 0.000 4.058 36 L HA 0.259 4.599 4.340 -0.000 0.000 0.252 36 L C -1.959 174.936 176.870 0.043 0.000 1.030 36 L CA 0.096 54.959 54.840 0.038 0.000 1.351 36 L CB 0.273 42.352 42.059 0.033 0.000 1.996 36 L HN 0.740 nan 8.230 nan 0.000 0.692 37 R N 2.950 123.487 120.500 0.062 0.000 2.584 37 R HA 0.557 4.897 4.340 -0.000 0.000 0.276 37 R C -0.912 175.487 176.300 0.164 0.000 1.046 37 R CA -1.157 54.991 56.100 0.081 0.000 0.906 37 R CB 1.679 32.008 30.300 0.048 0.000 1.215 37 R HN 0.365 nan 8.270 nan 0.000 0.449 38 K N 1.822 122.309 120.400 0.144 0.000 2.543 38 K HA -0.094 4.226 4.320 -0.000 0.000 0.279 38 K C -1.356 175.399 176.600 0.258 0.000 1.001 38 K CA 1.136 57.512 56.287 0.148 0.000 1.088 38 K CB 0.200 32.701 32.500 0.002 0.000 0.863 38 K HN 0.508 nan 8.250 nan 0.000 0.488 39 Y N 1.706 122.061 120.300 0.092 0.000 2.581 39 Y HA 0.263 4.813 4.550 -0.000 0.000 0.337 39 Y C -0.944 175.202 175.900 0.411 0.000 1.108 39 Y CA -1.243 56.884 58.100 0.045 0.000 1.033 39 Y CB 1.463 39.565 38.460 -0.597 0.000 1.318 39 Y HN 0.690 nan 8.280 nan 0.000 0.459 40 C N 7.487 126.912 119.300 0.207 0.000 2.285 40 C HA 0.771 5.231 4.460 -0.000 0.000 0.335 40 C C -2.692 172.382 174.990 0.141 0.000 1.267 40 C CA -1.608 57.416 59.018 0.009 0.000 1.762 40 C CB -0.167 27.199 27.740 -0.623 0.000 2.365 40 C HN 0.527 nan 8.230 nan 0.000 0.527 41 P HA 0.182 nan 4.420 nan 0.000 0.301 41 P C 0.794 178.266 177.300 0.286 0.000 1.350 41 P CA -0.634 62.647 63.100 0.302 0.000 0.941 41 P CB 1.059 32.951 31.700 0.319 0.000 1.128 42 W N 3.091 124.420 121.300 0.048 0.000 2.280 42 W HA -0.232 4.428 4.660 -0.000 0.000 0.332 42 W C 0.013 176.537 176.519 0.007 0.000 1.300 42 W CA 0.786 58.141 57.345 0.017 0.000 1.274 42 W CB -0.524 28.953 29.460 0.028 0.000 1.141 42 W HN 0.185 nan 8.180 nan 0.000 0.474 43 C N 3.376 122.754 119.300 0.129 0.000 2.583 43 C HA 0.140 4.600 4.460 -0.000 0.000 0.399 43 C C 0.636 175.583 174.990 -0.072 0.000 1.437 43 C CA 0.803 59.787 59.018 -0.057 0.000 1.423 43 C CB -2.384 25.363 27.740 0.012 0.000 2.366 43 C HN 0.502 nan 8.230 nan 0.000 0.624 44 R N 1.565 121.963 120.500 -0.171 0.000 4.160 44 R HA -0.115 4.225 4.340 -0.000 0.000 0.196 44 R C 0.118 176.347 176.300 -0.120 0.000 0.241 44 R CA 0.605 56.629 56.100 -0.127 0.000 0.756 44 R CB -0.797 29.464 30.300 -0.064 0.000 1.078 44 R HN 0.642 nan 8.270 nan 0.000 0.521 45 K N -0.158 120.198 120.400 -0.074 0.000 2.201 45 K HA 0.449 4.769 4.320 -0.000 0.000 0.267 45 K C -0.448 176.109 176.600 -0.072 0.000 0.975 45 K CA -0.909 55.323 56.287 -0.092 0.000 1.293 45 K CB 0.265 32.740 32.500 -0.042 0.000 3.096 45 K HN 0.310 nan 8.250 nan 0.000 1.038 46 H N 0.212 119.298 119.070 0.026 0.000 2.467 46 H HA 0.215 4.771 4.556 -0.000 0.000 0.331 46 H C 0.002 175.374 175.328 0.074 0.000 1.120 46 H CA 0.249 56.325 56.048 0.047 0.000 1.270 46 H CB 2.082 31.849 29.762 0.010 0.000 1.466 46 H HN 0.505 nan 8.280 nan 0.000 0.504 47 T N 1.023 115.764 114.554 0.311 0.000 1.812 47 T HA 0.312 4.662 4.350 -0.000 0.000 0.173 47 T C 0.955 175.790 174.700 0.224 0.000 0.710 47 T CA 1.162 63.387 62.100 0.208 0.000 1.065 47 T CB -0.201 68.744 68.868 0.128 0.000 3.214 47 T HN 0.388 nan 8.240 nan 0.000 0.403 48 V N -1.968 118.103 119.914 0.261 0.000 4.178 48 V HA 0.549 4.669 4.120 -0.000 0.000 0.173 48 V C -0.231 176.135 176.094 0.454 0.000 1.265 48 V CA 0.590 63.048 62.300 0.263 0.000 1.269 48 V CB -0.989 30.894 31.823 0.099 0.000 1.466 48 V HN 0.996 nan 8.190 nan 0.000 0.573 49 H N 2.045 121.149 119.070 0.056 0.000 4.692 49 H HA 0.084 4.640 4.556 -0.000 0.000 0.262 49 H C 0.031 175.364 175.328 0.008 0.000 0.549 49 H CA 0.834 56.899 56.048 0.029 0.000 0.699 49 H CB -0.339 29.449 29.762 0.042 0.000 0.950 49 H HN 1.033 nan 8.280 nan 0.000 0.307 50 R N 0.949 121.522 120.500 0.121 0.000 2.885 50 R HA 0.649 4.989 4.340 -0.000 0.000 0.260 50 R C -0.370 175.966 176.300 0.060 0.000 1.107 50 R CA -1.105 55.034 56.100 0.065 0.000 0.978 50 R CB 1.790 32.110 30.300 0.034 0.000 1.227 50 R HN 0.639 nan 8.270 nan 0.000 0.473 51 E N 0.289 120.513 120.200 0.039 0.000 2.421 51 E HA 0.360 4.710 4.350 -0.000 0.000 0.253 51 E C -1.013 175.622 176.600 0.059 0.000 1.277 51 E CA -0.467 55.957 56.400 0.040 0.000 0.968 51 E CB 0.946 30.660 29.700 0.023 0.000 1.040 51 E HN 0.352 nan 8.360 nan 0.000 0.512 52 V N 1.306 121.261 119.914 0.070 0.000 2.584 52 V HA 0.040 4.160 4.120 -0.000 0.000 0.280 52 V C -0.680 175.474 176.094 0.100 0.000 1.820 52 V CA 0.091 62.444 62.300 0.090 0.000 0.823 52 V CB 1.167 33.062 31.823 0.119 0.000 1.346 52 V HN 1.022 nan 8.190 nan 0.000 0.378 53 K N 2.085 122.535 120.400 0.084 0.000 1.987 53 K HA -0.247 4.073 4.320 -0.000 0.000 0.206 53 K C 0.251 176.861 176.600 0.017 0.000 1.587 53 K CA 2.259 58.576 56.287 0.049 0.000 0.589 53 K CB -1.424 31.101 32.500 0.041 0.000 0.682 53 K HN 2.123 nan 8.250 nan 0.000 0.876 54 I N 0.000 120.564 120.570 -0.011 0.000 0.000 54 I HA 0.000 4.170 4.170 -0.000 0.000 0.000 54 I CA 0.000 61.289 61.300 -0.017 0.000 0.000 54 I CB 0.000 37.979 38.000 -0.034 0.000 0.000 54 I HN 0.000 nan 8.210 nan 0.000 0.000