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_E DATA FIRST_RESID 3 DATA SEQUENCE AEINPLHAYF KLPNTVSLVA GSSEGETPLN AFDGALLNAG IGNVNLIRIS 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.585 177.584 0.001 0.000 1.274 3 A CA 0.000 52.040 52.037 0.004 0.000 0.836 3 A CB 0.000 19.005 19.000 0.008 0.000 0.831 4 E N 0.737 120.938 120.200 0.003 0.000 2.349 4 E HA 0.655 5.017 4.350 0.021 0.000 0.265 4 E C -0.679 175.919 176.600 -0.004 0.000 1.064 4 E CA -0.369 56.030 56.400 -0.002 0.000 0.886 4 E CB 2.092 31.792 29.700 0.000 0.000 1.036 4 E HN 0.602 nan 8.360 nan 0.000 0.413 5 I N 1.971 122.532 120.570 -0.016 0.000 2.680 5 I HA 0.182 4.365 4.170 0.021 0.000 0.291 5 I C -1.783 174.305 176.117 -0.049 0.000 1.244 5 I CA -0.679 60.604 61.300 -0.028 0.000 1.042 5 I CB 1.875 39.853 38.000 -0.037 0.000 1.277 5 I HN 0.378 nan 8.210 nan 0.000 0.423 6 N N 8.635 127.299 118.700 -0.060 0.000 2.546 6 N HA 0.441 5.194 4.740 0.021 0.000 0.238 6 N C -2.244 173.202 175.510 -0.107 0.000 0.984 6 N CA -2.358 50.625 53.050 -0.111 0.000 0.935 6 N CB 1.677 40.047 38.487 -0.196 0.000 1.122 6 N HN 0.321 nan 8.380 nan 0.000 0.510 7 P HA -0.050 nan 4.420 nan 0.000 0.221 7 P C 1.212 178.478 177.300 -0.058 0.000 1.145 7 P CA 0.916 63.962 63.100 -0.089 0.000 0.795 7 P CB 0.395 32.056 31.700 -0.065 0.000 0.775 8 L N -2.426 118.759 121.223 -0.063 0.000 2.313 8 L HA -0.112 4.240 4.340 0.021 0.000 0.214 8 L C 2.222 179.191 176.870 0.164 0.000 1.119 8 L CA 1.257 56.099 54.840 0.003 0.000 0.809 8 L CB -0.709 41.309 42.059 -0.067 0.000 0.933 8 L HN 0.205 nan 8.230 nan 0.000 0.449 9 H N -0.891 118.175 119.070 -0.006 0.000 2.476 9 H HA 0.248 4.821 4.556 0.029 0.000 0.292 9 H C 1.270 176.574 175.328 -0.040 0.000 1.019 9 H CA 0.287 56.350 56.048 0.025 0.000 1.330 9 H CB 0.496 30.271 29.762 0.022 0.000 1.451 9 H HN 0.237 nan 8.280 nan 0.000 0.535 10 A N 1.747 124.490 122.820 -0.129 0.000 3.126 10 A HA 0.063 4.396 4.320 0.021 0.000 0.268 10 A C 0.754 177.848 177.584 -0.816 0.000 1.605 10 A CA -0.516 51.070 52.037 -0.753 0.000 1.305 10 A CB -1.370 17.269 19.000 -0.601 0.000 1.160 10 A HN 0.586 nan 8.150 nan 0.000 0.609 11 Y N -0.731 119.279 120.300 -0.483 0.000 2.403 11 Y HA -0.153 4.408 4.550 0.018 0.000 0.291 11 Y C 1.227 177.015 175.900 -0.187 0.000 1.143 11 Y CA 1.245 59.210 58.100 -0.226 0.000 1.257 11 Y CB -0.987 37.447 38.460 -0.044 0.000 0.984 11 Y HN 0.519 nan 8.280 nan 0.000 0.550 12 F N 0.482 120.058 119.950 -0.622 0.000 2.710 12 F HA 0.306 4.849 4.527 0.026 0.000 0.298 12 F C 0.807 176.506 175.800 -0.168 0.000 1.137 12 F CA -0.613 57.150 58.000 -0.395 0.000 1.444 12 F CB -0.307 38.372 39.000 -0.536 0.000 1.111 12 F HN -0.104 nan 8.300 nan 0.000 0.580 13 K N 1.789 121.963 120.400 -0.378 0.000 2.414 13 K HA 0.383 4.715 4.320 0.021 0.000 0.251 13 K C -1.217 175.312 176.600 -0.117 0.000 1.037 13 K CA -0.675 55.526 56.287 -0.143 0.000 0.980 13 K CB 0.450 32.853 32.500 -0.162 0.000 1.280 13 K HN 0.067 nan 8.250 nan 0.000 0.451 14 L N 4.798 125.995 121.223 -0.042 0.000 2.395 14 L HA 0.360 4.712 4.340 0.021 0.000 0.269 14 L C -1.887 174.971 176.870 -0.020 0.000 1.133 14 L CA -1.616 53.209 54.840 -0.025 0.000 0.812 14 L CB 0.192 42.252 42.059 0.002 0.000 1.125 14 L HN 0.555 nan 8.230 nan 0.000 0.452 15 P HA 0.150 nan 4.420 nan 0.000 0.269 15 P C -0.515 176.782 177.300 -0.006 0.000 1.209 15 P CA -0.019 63.072 63.100 -0.015 0.000 0.776 15 P CB 0.397 32.089 31.700 -0.013 0.000 0.876 16 N N -1.161 117.536 118.700 -0.005 0.000 2.238 16 N HA 0.130 4.883 4.740 0.021 0.000 0.235 16 N C -0.626 174.883 175.510 -0.001 0.000 1.209 16 N CA -0.227 52.822 53.050 -0.001 0.000 0.879 16 N CB 0.290 38.778 38.487 0.002 0.000 1.136 16 N HN 0.147 nan 8.380 nan 0.000 0.517 17 T N 0.092 114.644 114.554 -0.003 0.000 2.916 17 T HA 0.629 4.992 4.350 0.021 0.000 0.305 17 T C -1.519 173.178 174.700 -0.004 0.000 1.119 17 T CA -0.647 61.451 62.100 -0.003 0.000 1.008 17 T CB 2.081 70.946 68.868 -0.005 0.000 1.129 17 T HN 0.131 nan 8.240 nan 0.000 0.480 18 V N -0.001 119.911 119.914 -0.003 0.000 2.760 18 V HA 0.952 5.085 4.120 0.021 0.000 0.309 18 V C -0.776 175.315 176.094 -0.004 0.000 1.077 18 V CA -0.661 61.637 62.300 -0.003 0.000 0.910 18 V CB 2.011 33.833 31.823 -0.001 0.000 1.008 18 V HN 0.796 nan 8.190 nan 0.000 0.424 19 S N 5.136 120.833 115.700 -0.005 0.000 2.557 19 S HA 0.740 5.222 4.470 0.021 0.000 0.291 19 S C -0.644 173.952 174.600 -0.007 0.000 1.116 19 S CA -0.651 57.545 58.200 -0.007 0.000 0.992 19 S CB 1.584 64.779 63.200 -0.009 0.000 1.028 19 S HN 0.790 nan 8.310 nan 0.000 0.484 20 L N 3.114 124.333 121.223 -0.007 0.000 2.275 20 L HA 0.696 5.048 4.340 0.021 0.000 0.288 20 L C -0.735 176.128 176.870 -0.011 0.000 1.046 20 L CA -0.597 54.239 54.840 -0.007 0.000 0.805 20 L CB 1.146 43.202 42.059 -0.005 0.000 1.193 20 L HN 0.334 nan 8.230 nan 0.000 0.426 21 V N 2.061 121.967 119.914 -0.014 0.000 3.007 21 V HA 0.902 5.035 4.120 0.021 0.000 0.311 21 V C -0.514 175.566 176.094 -0.023 0.000 1.120 21 V CA -0.562 61.726 62.300 -0.020 0.000 0.980 21 V CB 2.148 33.955 31.823 -0.027 0.000 1.033 21 V HN 0.894 nan 8.190 nan 0.000 0.429 22 A N 1.535 124.339 122.820 -0.027 0.000 2.594 22 A HA 1.034 5.366 4.320 0.021 0.000 0.295 22 A C -0.437 177.126 177.584 -0.036 0.000 1.071 22 A CA 0.008 52.029 52.037 -0.028 0.000 0.685 22 A CB 2.131 21.121 19.000 -0.017 0.000 1.285 22 A HN 1.765 nan 8.150 nan 0.000 0.405 23 G N -0.486 108.289 108.800 -0.042 0.000 2.576 23 G HA2 0.783 4.756 3.960 0.021 0.000 0.290 23 G HA3 0.783 4.756 3.960 0.021 0.000 0.290 23 G C -0.832 174.043 174.900 -0.042 0.000 1.442 23 G CA 0.328 45.401 45.100 -0.046 0.000 0.792 23 G HN 2.042 nan 8.290 nan 0.000 0.491 24 S N -1.544 114.134 115.700 -0.036 0.000 2.579 24 S HA 0.911 5.393 4.470 0.021 0.000 0.272 24 S C -0.755 173.831 174.600 -0.025 0.000 1.141 24 S CA -0.181 58.004 58.200 -0.024 0.000 0.843 24 S CB 1.932 65.125 63.200 -0.011 0.000 1.122 24 S HN 2.079 nan 8.310 nan 0.000 0.468 25 S N -0.111 115.581 115.700 -0.014 0.000 2.586 25 S HA 0.394 4.877 4.470 0.021 0.000 0.277 25 S C -1.587 173.015 174.600 0.004 0.000 1.131 25 S CA -0.632 57.562 58.200 -0.010 0.000 0.848 25 S CB 1.517 64.704 63.200 -0.023 0.000 1.091 25 S HN 0.971 nan 8.310 nan 0.000 0.453 26 E N 1.223 121.425 120.200 0.004 0.000 2.312 26 E HA 0.680 5.042 4.350 0.021 0.000 0.259 26 E C -0.000 176.608 176.600 0.014 0.000 1.122 26 E CA -0.321 56.086 56.400 0.010 0.000 0.922 26 E CB 1.287 30.991 29.700 0.007 0.000 1.109 26 E HN 0.908 nan 8.360 nan 0.000 0.442 27 G N 1.052 109.863 108.800 0.018 0.000 2.579 27 G HA2 0.077 4.049 3.960 0.021 0.000 0.292 27 G HA3 0.077 4.049 3.960 0.021 0.000 0.292 27 G C -0.385 174.527 174.900 0.020 0.000 1.484 27 G CA -0.493 44.620 45.100 0.021 0.000 0.813 27 G HN 0.599 nan 8.290 nan 0.000 0.515 28 E N -0.878 119.333 120.200 0.018 0.000 2.208 28 E HA 0.043 4.405 4.350 0.021 0.000 0.193 28 E C 1.260 177.870 176.600 0.017 0.000 0.988 28 E CA 1.389 57.798 56.400 0.015 0.000 0.828 28 E CB 0.221 29.929 29.700 0.012 0.000 0.763 28 E HN 0.620 nan 8.360 nan 0.000 0.478 29 T N -3.713 110.855 114.554 0.023 0.000 2.883 29 T HA 0.261 4.623 4.350 0.021 0.000 0.296 29 T C -2.502 172.217 174.700 0.033 0.000 1.117 29 T CA -1.997 60.116 62.100 0.022 0.000 1.006 29 T CB 1.921 70.801 68.868 0.020 0.000 1.191 29 T HN -0.369 nan 8.240 nan 0.000 0.508 30 P HA -0.019 nan 4.420 nan 0.000 0.215 30 P C 1.620 178.962 177.300 0.070 0.000 1.153 30 P CA 0.356 63.478 63.100 0.037 0.000 0.853 30 P CB 0.030 31.734 31.700 0.006 0.000 0.788 31 L N -0.483 120.772 121.223 0.053 0.000 2.056 31 L HA -0.077 4.275 4.340 0.021 0.000 0.207 31 L C 1.833 178.789 176.870 0.143 0.000 1.078 31 L CA 1.859 56.755 54.840 0.092 0.000 0.749 31 L CB -1.209 40.877 42.059 0.045 0.000 0.901 31 L HN -0.086 nan 8.230 nan 0.000 0.433 32 N N -0.239 118.513 118.700 0.086 0.000 2.244 32 N HA -0.123 4.629 4.740 0.021 0.000 0.183 32 N C 1.759 177.311 175.510 0.071 0.000 1.016 32 N CA 1.357 54.448 53.050 0.069 0.000 0.866 32 N CB -0.146 38.365 38.487 0.041 0.000 0.980 32 N HN 0.492 nan 8.380 nan 0.000 0.430 33 A N 0.753 123.623 122.820 0.084 0.000 1.898 33 A HA -0.106 4.227 4.320 0.021 0.000 0.216 33 A C 2.063 179.707 177.584 0.100 0.000 1.181 33 A CA 0.746 52.827 52.037 0.073 0.000 0.620 33 A CB -0.886 18.157 19.000 0.072 0.000 0.819 33 A HN 0.267 nan 8.150 nan 0.000 0.442 34 F N 1.297 121.245 119.950 -0.003 0.000 2.095 34 F HA -0.210 4.310 4.527 -0.011 0.000 0.298 34 F C 1.879 177.677 175.800 -0.004 0.000 1.104 34 F CA 2.219 60.217 58.000 -0.003 0.000 1.232 34 F CB -0.433 38.565 39.000 -0.004 0.000 0.987 34 F HN 0.362 nan 8.300 nan 0.000 0.475 35 D N -0.274 120.165 120.400 0.064 0.000 2.104 35 D HA -0.154 4.498 4.640 0.021 0.000 0.194 35 D C 2.456 178.696 176.300 -0.100 0.000 0.994 35 D CA 1.767 55.745 54.000 -0.037 0.000 0.830 35 D CB -0.868 39.962 40.800 0.050 0.000 0.959 35 D HN 0.361 nan 8.370 nan 0.000 0.452 36 G N -0.241 108.526 108.800 -0.054 0.000 2.422 36 G HA2 -0.135 3.837 3.960 0.021 0.000 0.218 36 G HA3 -0.135 3.837 3.960 0.021 0.000 0.218 36 G C 1.665 176.511 174.900 -0.091 0.000 1.140 36 G CA 0.975 46.041 45.100 -0.056 0.000 0.775 36 G HN 0.428 nan 8.290 nan 0.000 0.545 37 A N 0.507 123.248 122.820 -0.131 0.000 1.969 37 A HA 0.176 4.508 4.320 0.021 0.000 0.218 37 A C 2.389 179.852 177.584 -0.201 0.000 1.169 37 A CA 0.954 52.901 52.037 -0.149 0.000 0.635 37 A CB -0.276 18.632 19.000 -0.152 0.000 0.810 37 A HN 0.353 nan 8.150 nan 0.000 0.445 38 L N -0.817 120.226 121.223 -0.300 0.000 2.056 38 L HA -0.149 4.204 4.340 0.021 0.000 0.207 38 L C 2.520 179.301 176.870 -0.149 0.000 1.078 38 L CA 0.960 55.639 54.840 -0.268 0.000 0.749 38 L CB -0.628 41.230 42.059 -0.333 0.000 0.901 38 L HN 0.351 nan 8.230 nan 0.000 0.433 39 L N -0.167 120.984 121.223 -0.120 0.000 2.046 39 L HA -0.228 4.124 4.340 0.021 0.000 0.208 39 L C 2.502 179.334 176.870 -0.063 0.000 1.077 39 L CA 1.371 56.166 54.840 -0.075 0.000 0.747 39 L CB -0.712 41.313 42.059 -0.057 0.000 0.896 39 L HN 0.414 nan 8.230 nan 0.000 0.432 40 N N 0.407 119.067 118.700 -0.067 0.000 2.289 40 N HA -0.176 4.577 4.740 0.021 0.000 0.184 40 N C 1.665 177.144 175.510 -0.052 0.000 1.016 40 N CA 1.264 54.283 53.050 -0.052 0.000 0.872 40 N CB 0.192 38.650 38.487 -0.050 0.000 0.973 40 N HN 0.341 nan 8.380 nan 0.000 0.433 41 A N -0.154 122.625 122.820 -0.069 0.000 2.123 41 A HA 0.272 4.605 4.320 0.021 0.000 0.214 41 A C 1.524 179.077 177.584 -0.051 0.000 1.152 41 A CA 1.107 53.107 52.037 -0.062 0.000 0.728 41 A CB -0.320 18.631 19.000 -0.081 0.000 0.814 41 A HN 0.452 nan 8.150 nan 0.000 0.464 42 G N -0.467 108.302 108.800 -0.052 0.000 2.157 42 G HA2 -0.237 3.736 3.960 0.021 0.000 0.239 42 G HA3 -0.237 3.736 3.960 0.021 0.000 0.239 42 G C 0.490 175.364 174.900 -0.042 0.000 0.982 42 G CA 0.345 45.420 45.100 -0.041 0.000 0.650 42 G HN 1.318 nan 8.290 nan 0.000 0.527 43 I N -2.695 117.841 120.570 -0.056 0.000 3.569 43 I HA 0.596 4.779 4.170 0.021 0.000 0.334 43 I C 1.384 177.462 176.117 -0.064 0.000 1.570 43 I CA 0.147 61.416 61.300 -0.053 0.000 1.082 43 I CB 0.295 38.264 38.000 -0.052 0.000 1.323 43 I HN 0.014 nan 8.210 nan 0.000 0.489 44 G N 1.425 110.186 108.800 -0.065 0.000 2.650 44 G HA2 -0.066 3.906 3.960 0.021 0.000 0.214 44 G HA3 -0.066 3.906 3.960 0.021 0.000 0.214 44 G C 0.649 175.525 174.900 -0.040 0.000 1.136 44 G CA 0.202 45.262 45.100 -0.067 0.000 0.789 44 G HN 0.570 nan 8.290 nan 0.000 0.536 45 N N -0.465 118.218 118.700 -0.029 0.000 2.389 45 N HA 0.326 5.078 4.740 0.021 0.000 0.260 45 N C -0.459 175.044 175.510 -0.012 0.000 1.191 45 N CA -0.369 52.671 53.050 -0.017 0.000 0.885 45 N CB 1.643 40.121 38.487 -0.015 0.000 1.162 45 N HN 0.228 nan 8.380 nan 0.000 0.512 46 V N -3.005 116.901 119.914 -0.013 0.000 3.126 46 V HA 0.554 4.686 4.120 0.021 0.000 0.314 46 V C -0.741 175.353 176.094 0.001 0.000 1.138 46 V CA -1.130 61.165 62.300 -0.009 0.000 1.034 46 V CB 2.062 33.877 31.823 -0.013 0.000 1.075 46 V HN -0.002 nan 8.190 nan 0.000 0.442 47 N N 2.488 121.189 118.700 0.001 0.000 2.462 47 N HA 0.449 5.202 4.740 0.021 0.000 0.242 47 N C -0.761 174.756 175.510 0.011 0.000 1.010 47 N CA -0.144 52.911 53.050 0.009 0.000 0.939 47 N CB 1.332 39.819 38.487 -0.001 0.000 1.127 47 N HN 0.657 nan 8.380 nan 0.000 0.509 48 L N 3.668 124.910 121.223 0.032 0.000 2.313 48 L HA 0.380 4.733 4.340 0.021 0.000 0.282 48 L C 0.510 177.399 176.870 0.031 0.000 1.092 48 L CA -0.240 54.621 54.840 0.036 0.000 0.831 48 L CB 0.590 42.690 42.059 0.068 0.000 1.159 48 L HN 0.297 nan 8.230 nan 0.000 0.442 49 I N 4.529 125.107 120.570 0.014 0.000 2.306 49 I HA 0.244 4.427 4.170 0.021 0.000 0.288 49 I C 0.587 176.712 176.117 0.013 0.000 1.036 49 I CA -0.427 60.877 61.300 0.007 0.000 1.221 49 I CB 0.881 38.877 38.000 -0.008 0.000 1.385 49 I HN 0.590 nan 8.210 nan 0.000 0.472 50 R N 7.413 127.924 120.500 0.018 0.000 2.484 50 R HA 0.281 4.633 4.340 0.021 0.000 0.293 50 R C -0.295 176.011 176.300 0.011 0.000 1.023 50 R CA -0.060 56.052 56.100 0.020 0.000 1.037 50 R CB 0.441 30.753 30.300 0.020 0.000 0.951 50 R HN 0.658 nan 8.270 nan 0.000 0.418 51 I N 1.103 121.680 120.570 0.012 0.000 2.525 51 I HA 0.556 4.738 4.170 0.021 0.000 0.301 51 I C -0.478 175.644 176.117 0.008 0.000 0.992 51 I CA -0.655 60.649 61.300 0.008 0.000 1.162 51 I CB 2.176 40.181 38.000 0.007 0.000 1.332 51 I HN 0.633 nan 8.210 nan 0.000 0.458 52 S N 0.000 115.704 115.700 0.006 0.000 0.000 52 S HA 0.000 4.482 4.470 0.021 0.000 0.000 52 S CA 0.000 58.203 58.200 0.006 0.000 0.000 52 S CB 0.000 63.202 63.200 0.004 0.000 0.000 52 S HN 0.000 nan 8.310 nan 0.000 0.000