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 1mt1_1_C DATA FIRST_RESID 5 DATA SEQUENCE INPLHAYFKL PNTVSLVAGS SEGETPLNAF DGALLNAGIG NVNLIRIS 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 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.120 176.117 0.005 0.000 1.063 5 I CA 0.000 61.302 61.300 0.004 0.000 1.566 5 I CB 0.000 38.002 38.000 0.004 0.000 1.214 6 N N 6.634 125.336 118.700 0.004 0.000 2.434 6 N HA 0.193 4.943 4.740 0.016 0.000 0.268 6 N C -2.330 173.185 175.510 0.008 0.000 1.256 6 N CA -0.912 52.142 53.050 0.007 0.000 0.914 6 N CB 0.789 39.280 38.487 0.006 0.000 1.088 6 N HN 0.259 nan 8.380 nan 0.000 0.478 7 P HA 0.100 nan 4.420 nan 0.000 0.268 7 P C -0.552 176.767 177.300 0.030 0.000 1.204 7 P CA 0.206 63.321 63.100 0.024 0.000 0.768 7 P CB 0.778 32.494 31.700 0.027 0.000 0.842 8 L N 2.353 123.591 121.223 0.024 0.000 2.313 8 L HA 0.414 4.764 4.340 0.016 0.000 0.268 8 L C 0.702 177.640 176.870 0.113 0.000 1.010 8 L CA -0.962 53.876 54.840 -0.004 0.000 0.814 8 L CB 0.609 42.588 42.059 -0.133 0.000 1.304 8 L HN 0.618 nan 8.230 nan 0.000 0.441 9 H N -0.183 118.992 119.070 0.175 0.000 2.820 9 H HA -0.234 4.332 4.556 0.016 0.000 0.295 9 H C 1.330 176.792 175.328 0.224 0.000 1.187 9 H CA 0.143 56.367 56.048 0.294 0.000 1.144 9 H CB -0.610 29.346 29.762 0.324 0.000 1.354 9 H HN 0.802 nan 8.280 nan 0.000 0.395 10 A N -0.113 122.854 122.820 0.245 0.000 1.908 10 A HA -0.208 4.122 4.320 0.016 0.000 0.218 10 A C 1.679 179.264 177.584 0.002 0.000 1.181 10 A CA 1.730 53.825 52.037 0.097 0.000 0.627 10 A CB -0.573 18.438 19.000 0.019 0.000 0.818 10 A HN 0.598 nan 8.150 nan 0.000 0.445 11 Y N -1.943 118.304 120.300 -0.089 0.000 2.497 11 Y HA -0.112 4.448 4.550 0.016 0.000 0.292 11 Y C 1.448 177.188 175.900 -0.265 0.000 1.137 11 Y CA 0.824 58.791 58.100 -0.221 0.000 1.285 11 Y CB -0.202 38.049 38.460 -0.348 0.000 0.991 11 Y HN 0.354 nan 8.280 nan 0.000 0.556 12 F N -0.324 119.709 119.950 0.139 0.000 2.765 12 F HA 0.114 4.649 4.527 0.015 0.000 0.302 12 F C 1.037 176.851 175.800 0.024 0.000 1.111 12 F CA -0.051 57.980 58.000 0.052 0.000 1.359 12 F CB -0.228 38.760 39.000 -0.021 0.000 1.097 12 F HN -0.173 nan 8.300 nan 0.000 0.577 13 K N -0.423 120.068 120.400 0.152 0.000 2.583 13 K HA 0.458 4.788 4.320 0.016 0.000 0.263 13 K C -0.836 175.781 176.600 0.028 0.000 1.038 13 K CA -1.163 55.174 56.287 0.083 0.000 1.031 13 K CB 0.365 32.905 32.500 0.066 0.000 1.399 13 K HN -0.275 nan 8.250 nan 0.000 0.531 14 L N 2.256 123.485 121.223 0.009 0.000 2.397 14 L HA 0.238 4.587 4.340 0.016 0.000 0.271 14 L C -2.172 174.673 176.870 -0.043 0.000 1.148 14 L CA -1.494 53.340 54.840 -0.009 0.000 0.825 14 L CB -0.099 41.958 42.059 -0.003 0.000 1.117 14 L HN 0.389 nan 8.230 nan 0.000 0.456 15 P HA 0.133 nan 4.420 nan 0.000 0.266 15 P C -0.598 176.663 177.300 -0.065 0.000 1.195 15 P CA 0.150 63.203 63.100 -0.078 0.000 0.768 15 P CB 0.386 32.054 31.700 -0.053 0.000 0.838 16 N N -1.064 117.587 118.700 -0.081 0.000 2.197 16 N HA 0.090 4.840 4.740 0.016 0.000 0.228 16 N C -0.626 174.854 175.510 -0.050 0.000 1.212 16 N CA -0.331 52.684 53.050 -0.058 0.000 0.883 16 N CB -0.006 38.445 38.487 -0.060 0.000 1.107 16 N HN 0.378 nan 8.380 nan 0.000 0.519 17 T N -2.765 111.758 114.554 -0.051 0.000 2.903 17 T HA 0.735 5.095 4.350 0.016 0.000 0.299 17 T C -1.103 173.579 174.700 -0.029 0.000 1.093 17 T CA -0.729 61.348 62.100 -0.038 0.000 1.002 17 T CB 1.939 70.784 68.868 -0.040 0.000 1.127 17 T HN -0.156 nan 8.240 nan 0.000 0.488 18 V N 1.742 121.643 119.914 -0.021 0.000 2.709 18 V HA 0.730 4.860 4.120 0.016 0.000 0.308 18 V C -0.487 175.599 176.094 -0.013 0.000 1.062 18 V CA -0.749 61.542 62.300 -0.015 0.000 0.901 18 V CB 2.279 34.095 31.823 -0.012 0.000 1.003 18 V HN 1.133 nan 8.190 nan 0.000 0.425 19 S N 5.024 120.717 115.700 -0.011 0.000 2.561 19 S HA 0.681 5.161 4.470 0.016 0.000 0.303 19 S C -0.711 173.884 174.600 -0.009 0.000 1.110 19 S CA -0.564 57.630 58.200 -0.010 0.000 1.034 19 S CB 1.387 64.581 63.200 -0.010 0.000 1.010 19 S HN 0.533 nan 8.310 nan 0.000 0.482 20 L N 3.862 125.080 121.223 -0.009 0.000 2.264 20 L HA 0.691 5.040 4.340 0.016 0.000 0.289 20 L C -0.068 176.795 176.870 -0.011 0.000 1.044 20 L CA -0.725 54.110 54.840 -0.008 0.000 0.807 20 L CB 0.836 42.891 42.059 -0.007 0.000 1.192 20 L HN 0.484 nan 8.230 nan 0.000 0.425 21 V N 0.602 120.507 119.914 -0.014 0.000 3.102 21 V HA 1.062 5.192 4.120 0.016 0.000 0.312 21 V C -0.510 175.570 176.094 -0.023 0.000 1.135 21 V CA -0.634 61.654 62.300 -0.020 0.000 1.022 21 V CB 1.902 33.709 31.823 -0.026 0.000 1.056 21 V HN 0.874 nan 8.190 nan 0.000 0.436 22 A N 0.246 123.048 122.820 -0.029 0.000 2.605 22 A HA 1.032 5.362 4.320 0.016 0.000 0.294 22 A C -0.295 177.267 177.584 -0.037 0.000 1.062 22 A CA -0.016 52.003 52.037 -0.030 0.000 0.682 22 A CB 1.351 20.340 19.000 -0.018 0.000 1.278 22 A HN 2.542 nan 8.150 nan 0.000 0.410 23 G N -0.488 108.286 108.800 -0.044 0.000 2.506 23 G HA2 0.837 4.807 3.960 0.016 0.000 0.292 23 G HA3 0.837 4.807 3.960 0.016 0.000 0.292 23 G C -0.782 174.091 174.900 -0.045 0.000 1.425 23 G CA 0.385 45.458 45.100 -0.046 0.000 0.788 23 G HN 2.136 nan 8.290 nan 0.000 0.490 24 S N -1.652 114.025 115.700 -0.037 0.000 2.607 24 S HA 0.912 5.392 4.470 0.016 0.000 0.273 24 S C -0.745 173.840 174.600 -0.025 0.000 1.148 24 S CA -0.103 58.081 58.200 -0.026 0.000 0.833 24 S CB 1.843 65.036 63.200 -0.012 0.000 1.130 24 S HN 2.105 nan 8.310 nan 0.000 0.470 25 S N -0.136 115.556 115.700 -0.014 0.000 2.597 25 S HA 0.541 5.021 4.470 0.016 0.000 0.274 25 S C -1.762 172.841 174.600 0.005 0.000 1.132 25 S CA -0.510 57.684 58.200 -0.009 0.000 0.835 25 S CB 1.641 64.830 63.200 -0.019 0.000 1.092 25 S HN 0.908 nan 8.310 nan 0.000 0.457 26 E N 0.370 120.573 120.200 0.006 0.000 2.280 26 E HA 0.799 5.158 4.350 0.016 0.000 0.261 26 E C 0.067 176.677 176.600 0.016 0.000 1.088 26 E CA 0.404 56.811 56.400 0.012 0.000 0.915 26 E CB 1.491 31.196 29.700 0.008 0.000 1.141 26 E HN 0.984 nan 8.360 nan 0.000 0.433 27 G N 0.777 109.589 108.800 0.020 0.000 2.667 27 G HA2 0.176 4.146 3.960 0.016 0.000 0.294 27 G HA3 0.176 4.146 3.960 0.016 0.000 0.294 27 G C -0.472 174.442 174.900 0.022 0.000 1.467 27 G CA -0.552 44.563 45.100 0.024 0.000 0.852 27 G HN 0.517 nan 8.290 nan 0.000 0.521 28 E N -0.833 119.380 120.200 0.020 0.000 2.358 28 E HA 0.093 4.452 4.350 0.016 0.000 0.195 28 E C 1.186 177.797 176.600 0.018 0.000 1.010 28 E CA 1.280 57.691 56.400 0.017 0.000 0.856 28 E CB 0.298 30.006 29.700 0.014 0.000 0.795 28 E HN 0.639 nan 8.360 nan 0.000 0.504 29 T N -4.429 110.140 114.554 0.024 0.000 2.843 29 T HA 0.245 4.605 4.350 0.016 0.000 0.302 29 T C -2.519 172.201 174.700 0.034 0.000 1.232 29 T CA -1.890 60.224 62.100 0.023 0.000 1.009 29 T CB 1.784 70.665 68.868 0.020 0.000 1.254 29 T HN -0.375 nan 8.240 nan 0.000 0.504 30 P HA -0.051 nan 4.420 nan 0.000 0.215 30 P C 1.660 179.003 177.300 0.071 0.000 1.157 30 P CA 0.448 63.571 63.100 0.039 0.000 0.874 30 P CB 0.022 31.727 31.700 0.009 0.000 0.790 31 L N -0.524 120.730 121.223 0.051 0.000 2.093 31 L HA -0.135 4.214 4.340 0.016 0.000 0.208 31 L C 1.658 178.610 176.870 0.138 0.000 1.085 31 L CA 1.961 56.852 54.840 0.086 0.000 0.755 31 L CB -1.373 40.710 42.059 0.040 0.000 0.904 31 L HN -0.098 nan 8.230 nan 0.000 0.435 32 N N -0.879 117.873 118.700 0.087 0.000 2.244 32 N HA -0.096 4.653 4.740 0.016 0.000 0.183 32 N C 1.796 177.350 175.510 0.074 0.000 1.016 32 N CA 1.015 54.108 53.050 0.071 0.000 0.866 32 N CB -0.195 38.318 38.487 0.043 0.000 0.980 32 N HN 0.487 nan 8.380 nan 0.000 0.430 33 A N 0.308 123.180 122.820 0.088 0.000 1.897 33 A HA -0.085 4.245 4.320 0.016 0.000 0.215 33 A C 1.911 179.556 177.584 0.102 0.000 1.181 33 A CA 0.737 52.820 52.037 0.076 0.000 0.620 33 A CB -0.766 18.279 19.000 0.074 0.000 0.821 33 A HN 0.361 nan 8.150 nan 0.000 0.443 34 F N 1.284 121.235 119.950 0.001 0.000 2.102 34 F HA -0.179 4.349 4.527 0.001 0.000 0.298 34 F C 1.877 177.678 175.800 0.001 0.000 1.105 34 F CA 2.115 60.115 58.000 0.001 0.000 1.239 34 F CB -0.309 38.692 39.000 0.001 0.000 0.991 34 F HN 0.359 nan 8.300 nan 0.000 0.474 35 D N -0.285 120.167 120.400 0.087 0.000 2.117 35 D HA -0.129 4.520 4.640 0.016 0.000 0.197 35 D C 2.451 178.704 176.300 -0.077 0.000 0.987 35 D CA 1.656 55.650 54.000 -0.010 0.000 0.829 35 D CB -0.823 40.015 40.800 0.062 0.000 0.961 35 D HN 0.342 nan 8.370 nan 0.000 0.460 36 G N -0.094 108.682 108.800 -0.040 0.000 2.408 36 G HA2 -0.142 3.827 3.960 0.016 0.000 0.217 36 G HA3 -0.142 3.827 3.960 0.016 0.000 0.217 36 G C 1.701 176.552 174.900 -0.082 0.000 1.150 36 G CA 1.042 46.115 45.100 -0.045 0.000 0.776 36 G HN 0.430 nan 8.290 nan 0.000 0.542 37 A N 0.685 123.432 122.820 -0.122 0.000 1.898 37 A HA 0.117 4.447 4.320 0.016 0.000 0.216 37 A C 2.419 179.886 177.584 -0.195 0.000 1.181 37 A CA 1.125 53.074 52.037 -0.146 0.000 0.620 37 A CB -0.372 18.531 19.000 -0.161 0.000 0.819 37 A HN 0.337 nan 8.150 nan 0.000 0.442 38 L N -0.714 120.330 121.223 -0.298 0.000 2.012 38 L HA -0.203 4.147 4.340 0.016 0.000 0.210 38 L C 2.624 179.409 176.870 -0.141 0.000 1.073 38 L CA 1.289 55.972 54.840 -0.261 0.000 0.748 38 L CB -0.771 41.102 42.059 -0.311 0.000 0.891 38 L HN 0.380 nan 8.230 nan 0.000 0.431 39 L N -0.146 121.010 121.223 -0.112 0.000 2.046 39 L HA -0.259 4.091 4.340 0.016 0.000 0.208 39 L C 2.489 179.325 176.870 -0.058 0.000 1.077 39 L CA 1.459 56.258 54.840 -0.067 0.000 0.747 39 L CB -0.666 41.363 42.059 -0.049 0.000 0.896 39 L HN 0.449 nan 8.230 nan 0.000 0.432 40 N N 0.165 118.827 118.700 -0.063 0.000 2.381 40 N HA -0.147 4.602 4.740 0.016 0.000 0.182 40 N C 1.616 177.097 175.510 -0.049 0.000 1.025 40 N CA 1.115 54.136 53.050 -0.049 0.000 0.888 40 N CB 0.238 38.697 38.487 -0.047 0.000 0.965 40 N HN 0.327 nan 8.380 nan 0.000 0.438 41 A N -0.205 122.576 122.820 -0.065 0.000 2.132 41 A HA 0.307 4.637 4.320 0.016 0.000 0.213 41 A C 1.489 179.045 177.584 -0.047 0.000 1.154 41 A CA 1.041 53.043 52.037 -0.059 0.000 0.753 41 A CB -0.157 18.796 19.000 -0.078 0.000 0.826 41 A HN 0.413 nan 8.150 nan 0.000 0.469 42 G N -0.468 108.304 108.800 -0.047 0.000 2.159 42 G HA2 -0.213 3.756 3.960 0.016 0.000 0.227 42 G HA3 -0.213 3.756 3.960 0.016 0.000 0.227 42 G C 0.457 175.337 174.900 -0.034 0.000 0.986 42 G CA 0.261 45.340 45.100 -0.035 0.000 0.651 42 G HN 1.269 nan 8.290 nan 0.000 0.523 43 I N -2.653 117.889 120.570 -0.048 0.000 3.491 43 I HA 0.599 4.779 4.170 0.016 0.000 0.332 43 I C 1.354 177.441 176.117 -0.051 0.000 1.565 43 I CA 0.131 61.406 61.300 -0.042 0.000 1.050 43 I CB 0.338 38.314 38.000 -0.039 0.000 1.348 43 I HN 0.018 nan 8.210 nan 0.000 0.506 44 G N 1.408 110.176 108.800 -0.053 0.000 2.572 44 G HA2 -0.064 3.906 3.960 0.016 0.000 0.216 44 G HA3 -0.064 3.906 3.960 0.016 0.000 0.216 44 G C 0.814 175.700 174.900 -0.024 0.000 1.133 44 G CA 0.190 45.259 45.100 -0.053 0.000 0.791 44 G HN 0.408 nan 8.290 nan 0.000 0.538 45 N N 0.258 118.948 118.700 -0.016 0.000 2.273 45 N HA 0.174 4.924 4.740 0.016 0.000 0.231 45 N C -0.104 175.407 175.510 0.001 0.000 1.134 45 N CA 0.066 53.113 53.050 -0.005 0.000 0.856 45 N CB 1.476 39.960 38.487 -0.006 0.000 1.068 45 N HN 0.292 nan 8.380 nan 0.000 0.510 46 V N -2.535 117.381 119.914 0.003 0.000 3.102 46 V HA 0.550 4.680 4.120 0.016 0.000 0.312 46 V C -0.284 175.823 176.094 0.021 0.000 1.135 46 V CA -1.232 61.075 62.300 0.011 0.000 1.022 46 V CB 2.193 34.022 31.823 0.010 0.000 1.056 46 V HN -0.106 nan 8.190 nan 0.000 0.436 47 N N 2.535 121.251 118.700 0.026 0.000 2.408 47 N HA 0.427 5.177 4.740 0.016 0.000 0.257 47 N C -0.693 174.842 175.510 0.041 0.000 1.064 47 N CA -0.117 52.955 53.050 0.036 0.000 0.952 47 N CB 1.375 39.881 38.487 0.032 0.000 1.093 47 N HN 0.650 nan 8.380 nan 0.000 0.490 48 L N 3.546 124.803 121.223 0.057 0.000 2.319 48 L HA 0.343 4.692 4.340 0.016 0.000 0.280 48 L C 0.256 177.160 176.870 0.057 0.000 1.099 48 L CA -0.336 54.541 54.840 0.061 0.000 0.828 48 L CB 0.767 42.880 42.059 0.091 0.000 1.150 48 L HN 0.262 nan 8.230 nan 0.000 0.442 49 I N 4.528 125.124 120.570 0.043 0.000 2.337 49 I HA 0.242 4.422 4.170 0.016 0.000 0.285 49 I C 0.506 176.644 176.117 0.035 0.000 1.041 49 I CA -0.376 60.946 61.300 0.036 0.000 1.199 49 I CB 1.032 39.050 38.000 0.029 0.000 1.370 49 I HN 0.652 nan 8.210 nan 0.000 0.470 50 R N 5.821 126.344 120.500 0.038 0.000 2.458 50 R HA 0.212 4.562 4.340 0.016 0.000 0.303 50 R C -0.568 175.747 176.300 0.024 0.000 1.013 50 R CA -0.017 56.104 56.100 0.035 0.000 1.026 50 R CB 0.460 30.780 30.300 0.034 0.000 0.948 50 R HN 0.374 nan 8.270 nan 0.000 0.417 51 I N 3.275 123.859 120.570 0.023 0.000 2.460 51 I HA 0.283 4.462 4.170 0.016 0.000 0.298 51 I C 0.390 176.516 176.117 0.015 0.000 0.989 51 I CA -0.041 61.269 61.300 0.017 0.000 1.173 51 I CB 1.545 39.554 38.000 0.015 0.000 1.338 51 I HN 0.806 nan 8.210 nan 0.000 0.456 52 S N 0.000 115.707 115.700 0.012 0.000 2.498 52 S HA 0.000 4.480 4.470 0.016 0.000 0.327 52 S CA 0.000 58.206 58.200 0.010 0.000 1.107 52 S CB 0.000 63.205 63.200 0.009 0.000 0.593 52 S HN 0.000 nan 8.310 nan 0.000 0.517