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 2em0_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMGE KTWKCRECDM CFSQASSLRL HQNVHVGEKP SGPSSG 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N 2.999 118.698 115.700 -0.002 0.000 3.869 2 S HA 0.357 4.825 4.470 -0.003 0.000 0.241 2 S C -0.503 174.096 174.600 -0.002 0.000 1.363 2 S CA -0.544 57.655 58.200 -0.002 0.000 0.894 2 S CB -0.180 63.019 63.200 -0.001 0.000 1.519 2 S HN -0.021 8.288 8.310 -0.001 0.000 0.470 3 S N 2.906 118.604 115.700 -0.003 0.000 2.718 3 S HA 0.330 4.799 4.470 -0.002 0.000 0.300 3 S C 0.339 174.936 174.600 -0.004 0.000 1.117 3 S CA -0.453 57.745 58.200 -0.003 0.000 1.002 3 S CB 0.746 63.944 63.200 -0.003 0.000 1.092 3 S HN -0.082 8.192 8.310 -0.003 0.033 0.542 4 G N 1.035 109.833 108.800 -0.004 0.000 3.441 4 G HA2 0.081 4.037 3.960 -0.008 0.000 0.195 4 G HA3 0.081 4.038 3.960 -0.005 0.000 0.195 4 G C -1.420 173.475 174.900 -0.009 0.000 1.633 4 G CA -0.058 45.038 45.100 -0.007 0.000 0.895 4 G HN 0.128 8.417 8.290 -0.003 0.000 0.654 5 S N 1.433 117.127 115.700 -0.010 0.000 2.437 5 S HA 0.036 4.497 4.470 -0.015 0.000 0.304 5 S C 0.318 174.913 174.600 -0.008 0.000 1.167 5 S CA 0.172 58.365 58.200 -0.012 0.000 1.106 5 S CB -0.586 62.605 63.200 -0.015 0.000 1.099 5 S HN -0.102 8.203 8.310 -0.008 0.000 0.524 6 S N 6.272 121.967 115.700 -0.008 0.000 2.425 6 S HA -0.057 4.411 4.470 -0.004 0.000 0.225 6 S C 0.889 175.486 174.600 -0.005 0.000 1.024 6 S CA 0.821 59.018 58.200 -0.006 0.000 0.951 6 S CB 0.204 63.401 63.200 -0.006 0.000 0.796 6 S HN 0.302 8.606 8.310 -0.010 0.000 0.498 7 G N 2.150 110.945 108.800 -0.008 0.000 3.365 7 G HA2 -0.004 3.953 3.960 -0.005 0.000 0.185 7 G HA3 -0.004 3.951 3.960 -0.009 0.000 0.185 7 G C -0.839 174.056 174.900 -0.008 0.000 1.565 7 G CA -0.713 44.382 45.100 -0.008 0.000 0.984 7 G HN -0.097 8.187 8.290 -0.010 0.000 0.604 8 M N 1.150 120.743 119.600 -0.011 0.000 2.232 8 M HA 0.067 4.543 4.480 -0.006 0.000 0.321 8 M C 0.957 177.246 176.300 -0.019 0.000 1.101 8 M CA -0.226 55.067 55.300 -0.012 0.000 1.181 8 M CB 0.536 33.128 32.600 -0.014 0.000 1.432 8 M HN -0.024 8.259 8.290 -0.012 0.000 0.457 9 G N 0.442 109.231 108.800 -0.019 0.000 2.913 9 G HA2 0.025 3.969 3.960 -0.026 0.000 0.145 9 G HA3 0.025 3.972 3.960 -0.022 0.000 0.145 9 G C -1.303 173.561 174.900 -0.060 0.000 1.801 9 G CA -0.058 45.024 45.100 -0.030 0.000 1.033 9 G HN 0.135 8.418 8.290 -0.011 0.000 0.495 10 E N -0.979 119.163 120.200 -0.097 0.000 2.597 10 E HA 0.015 4.289 4.350 -0.128 0.000 0.310 10 E C -1.412 175.015 176.600 -0.288 0.000 0.970 10 E CA -0.635 55.671 56.400 -0.157 0.000 0.819 10 E CB 0.513 30.123 29.700 -0.151 0.000 1.267 10 E HN -0.139 8.168 8.360 -0.088 0.000 0.411 11 K N 4.843 125.062 120.400 -0.302 0.000 2.290 11 K HA 0.225 4.093 4.320 -0.753 0.000 0.250 11 K C -1.163 175.051 176.600 -0.643 0.000 1.092 11 K CA -0.460 55.526 56.287 -0.501 0.000 1.006 11 K CB -1.090 31.291 32.500 -0.197 0.000 1.549 11 K HN 0.298 8.425 8.250 -0.205 0.000 0.436 12 T N -1.070 112.928 114.554 -0.926 0.000 3.009 12 T HA 0.298 4.398 4.350 -0.417 0.000 0.346 12 T C -0.097 174.264 174.700 -0.566 0.000 1.092 12 T CA -0.539 61.209 62.100 -0.586 0.000 1.080 12 T CB 0.993 69.672 68.868 -0.315 0.000 1.037 12 T HN -0.284 7.255 8.240 -1.169 0.000 0.487 13 W N 6.428 127.770 121.300 0.069 0.000 2.147 13 W HA 0.219 4.926 4.660 0.079 0.000 0.325 13 W C -0.486 176.140 176.519 0.177 0.000 0.855 13 W CA -2.108 55.302 57.345 0.107 0.000 1.642 13 W CB -0.341 29.189 29.460 0.116 0.000 1.750 13 W HN 0.311 8.379 8.180 -0.187 0.000 0.359 14 K N 1.727 122.286 120.400 0.265 0.000 2.126 14 K HA 0.162 4.737 4.320 0.193 -0.139 0.257 14 K C -0.374 176.393 176.600 0.277 0.000 1.007 14 K CA -0.675 55.737 56.287 0.208 0.000 0.928 14 K CB 1.141 33.686 32.500 0.075 0.000 1.013 14 K HN -0.403 7.956 8.250 0.183 0.000 0.473 15 C N 0.360 119.841 119.300 0.300 0.000 2.641 15 C HA 0.112 4.749 4.460 0.294 0.000 0.318 15 C C 1.659 176.738 174.990 0.149 0.000 1.490 15 C CA -0.830 58.364 59.018 0.292 0.000 2.260 15 C CB 0.611 28.610 27.740 0.431 0.000 2.103 15 C HN 0.050 8.347 8.230 0.258 0.088 0.641 16 R N 0.959 121.507 120.500 0.081 0.000 2.051 16 R HA -0.019 4.341 4.340 0.035 0.000 0.218 16 R C 0.958 177.234 176.300 -0.040 0.000 1.188 16 R CA 2.282 58.387 56.100 0.009 0.000 0.992 16 R CB 0.084 30.371 30.300 -0.021 0.000 0.883 16 R HN 0.536 8.857 8.270 0.086 0.000 0.444 17 E N -0.657 119.446 120.200 -0.161 0.000 2.005 17 E HA -0.172 4.124 4.350 -0.090 0.000 0.191 17 E C 0.997 177.578 176.600 -0.030 0.000 0.987 17 E CA 1.762 58.065 56.400 -0.161 0.000 0.814 17 E CB -0.744 28.735 29.700 -0.367 0.000 0.772 17 E HN 0.455 8.646 8.360 -0.280 0.000 0.453 18 C N -2.748 116.582 119.300 0.050 0.000 2.437 18 C HA -0.130 4.414 4.460 0.140 0.000 0.283 18 C C -0.734 174.331 174.990 0.125 0.000 1.424 18 C CA 0.380 59.508 59.018 0.183 0.000 1.782 18 C CB -0.280 27.695 27.740 0.392 0.000 1.833 18 C HN 0.050 8.239 8.230 -0.068 0.000 0.532 19 D N -2.050 118.420 120.400 0.117 0.000 2.686 19 D HA -0.514 4.396 4.640 0.106 -0.206 0.235 19 D C -1.362 174.959 176.300 0.034 0.000 1.160 19 D CA 0.621 54.670 54.000 0.081 0.000 0.645 19 D CB -2.038 38.784 40.800 0.038 0.000 1.039 19 D HN -0.002 8.391 8.370 0.115 0.046 0.423 20 M N -1.874 117.752 119.600 0.043 0.000 2.146 20 M HA 0.087 4.432 4.480 -0.224 0.000 0.357 20 M C 0.224 176.190 176.300 -0.557 0.000 1.261 20 M CA 0.561 55.698 55.300 -0.271 0.000 1.106 20 M CB 1.884 34.257 32.600 -0.378 0.000 1.612 20 M HN -0.825 7.588 8.290 0.205 0.000 0.470 21 C N 4.885 123.883 119.300 -0.502 0.000 2.648 21 C HA -0.135 4.230 4.460 -0.159 0.000 0.419 21 C C -0.584 174.012 174.990 -0.656 0.000 1.352 21 C CA 0.830 59.623 59.018 -0.376 0.000 1.816 21 C CB -0.337 27.270 27.740 -0.222 0.000 2.598 21 C HN 0.587 8.586 8.230 -0.384 0.000 0.598 22 F N 5.198 125.171 119.950 0.038 0.000 2.646 22 F HA 0.141 4.683 4.527 0.026 0.000 0.364 22 F C 0.327 176.221 175.800 0.157 0.000 1.137 22 F CA -0.977 57.066 58.000 0.071 0.000 1.085 22 F CB 1.179 40.219 39.000 0.067 0.000 1.331 22 F HN -0.542 7.857 8.300 0.164 0.000 0.472 23 S N 2.547 118.370 115.700 0.204 0.000 2.414 23 S HA -0.410 4.111 4.470 0.085 0.000 0.241 23 S C 0.252 175.058 174.600 0.343 0.000 1.079 23 S CA 2.130 60.434 58.200 0.174 0.000 1.087 23 S CB 0.210 63.473 63.200 0.106 0.000 0.927 23 S HN 0.368 8.746 8.310 0.113 0.000 0.456 24 Q N -0.243 119.771 119.800 0.356 0.000 2.278 24 Q HA 0.118 4.664 4.340 0.343 0.000 0.257 24 Q C -0.149 176.007 176.000 0.260 0.000 0.928 24 Q CA -1.248 54.739 55.803 0.306 0.000 0.932 24 Q CB 0.531 29.358 28.738 0.149 0.000 1.221 24 Q HN -0.192 8.250 8.270 0.313 0.016 0.434 25 A N 7.143 129.898 122.820 -0.109 0.000 1.902 25 A HA -0.344 3.616 4.320 -0.601 0.000 0.217 25 A C 1.841 179.201 177.584 -0.372 0.000 1.181 25 A CA 3.807 55.349 52.037 -0.825 0.000 0.623 25 A CB -0.495 17.317 19.000 -1.981 0.000 0.818 25 A HN 0.787 8.919 8.150 -0.029 0.000 0.443 26 S N -1.064 114.484 115.700 -0.254 0.000 2.351 26 S HA -0.267 4.086 4.470 -0.195 0.000 0.220 26 S C 2.165 176.684 174.600 -0.135 0.000 1.035 26 S CA 3.365 61.463 58.200 -0.170 0.000 1.031 26 S CB -0.646 62.487 63.200 -0.111 0.000 0.928 26 S HN 0.201 8.374 8.310 -0.229 0.000 0.433 27 S N 1.172 116.818 115.700 -0.091 0.000 2.389 27 S HA -0.263 4.161 4.470 -0.076 0.000 0.231 27 S C 1.844 176.287 174.600 -0.261 0.000 1.052 27 S CA 3.492 61.631 58.200 -0.103 0.000 1.053 27 S CB -0.533 62.662 63.200 -0.009 0.000 0.886 27 S HN -0.071 8.209 8.310 -0.051 0.000 0.456 28 L N 1.889 122.896 121.223 -0.360 0.000 2.017 28 L HA -0.272 3.337 4.340 -1.219 0.000 0.208 28 L C 0.833 177.556 176.870 -0.246 0.000 1.073 28 L CA 2.894 57.381 54.840 -0.588 0.000 0.745 28 L CB -0.364 41.511 42.059 -0.308 0.000 0.894 28 L HN -0.765 7.336 8.230 -0.203 0.007 0.432 29 R N -2.321 118.079 120.500 -0.168 0.000 2.119 29 R HA -0.329 4.194 4.340 -0.081 -0.232 0.246 29 R C 2.215 178.465 176.300 -0.083 0.000 1.146 29 R CA 2.543 58.578 56.100 -0.109 0.000 0.962 29 R CB -0.909 29.319 30.300 -0.121 0.000 0.863 29 R HN -0.422 7.658 8.270 -0.188 0.077 0.442 30 L N -4.378 116.789 121.223 -0.094 0.000 2.095 30 L HA -0.054 4.247 4.340 -0.065 0.000 0.204 30 L C 2.349 179.174 176.870 -0.075 0.000 1.080 30 L CA 1.760 56.556 54.840 -0.074 0.000 0.759 30 L CB -0.922 41.098 42.059 -0.066 0.000 0.914 30 L HN -0.515 7.639 8.230 -0.117 0.006 0.439 31 H N 1.706 120.646 119.070 -0.217 0.000 2.319 31 H HA -0.484 3.975 4.556 -0.161 0.000 0.297 31 H C 1.964 177.219 175.328 -0.121 0.000 1.097 31 H CA 4.171 60.084 56.048 -0.224 0.000 1.285 31 H CB 0.113 29.584 29.762 -0.486 0.000 1.368 31 H HN -0.059 8.091 8.280 -0.096 0.072 0.495 32 Q N -2.191 117.599 119.800 -0.017 0.000 2.315 32 Q HA -0.493 4.038 4.340 0.320 0.000 0.213 32 Q C 2.788 178.764 176.000 -0.041 0.000 0.994 32 Q CA 3.165 59.019 55.803 0.084 0.000 0.906 32 Q CB -0.438 28.358 28.738 0.097 0.000 0.918 32 Q HN 0.427 8.734 8.270 0.062 0.000 0.427 33 N N 0.314 118.941 118.700 -0.122 0.000 2.061 33 N HA -0.355 4.350 4.740 -0.057 0.000 0.193 33 N C 2.104 177.509 175.510 -0.174 0.000 1.030 33 N CA 2.867 55.850 53.050 -0.112 0.000 0.856 33 N CB -0.752 37.674 38.487 -0.103 0.000 1.023 33 N HN -0.202 7.932 8.380 -0.121 0.173 0.424 34 V N -3.708 116.002 119.914 -0.340 0.000 2.511 34 V HA -0.366 3.598 4.120 -0.260 0.000 0.257 34 V C 0.445 176.312 176.094 -0.378 0.000 1.088 34 V CA 3.060 65.117 62.300 -0.406 0.000 1.098 34 V CB -1.198 30.251 31.823 -0.623 0.000 0.674 34 V HN 0.171 8.028 8.190 -0.404 0.090 0.470 35 H N -1.305 117.684 119.070 -0.136 0.000 2.708 35 H HA 0.067 4.593 4.556 -0.050 0.000 0.309 35 H C -0.019 175.282 175.328 -0.046 0.000 1.084 35 H CA -0.000 56.008 56.048 -0.066 0.000 1.165 35 H CB -0.592 29.146 29.762 -0.040 0.000 1.388 35 H HN -0.387 7.557 8.280 -0.274 0.172 0.553 36 V N -0.040 119.879 119.914 0.007 0.000 2.383 36 V HA 0.074 4.208 4.120 0.024 0.000 0.261 36 V C -1.247 174.840 176.094 -0.012 0.000 0.987 36 V CA -0.252 62.050 62.300 0.004 0.000 0.853 36 V CB 0.230 32.048 31.823 -0.009 0.000 1.095 36 V HN -0.428 7.611 8.190 -0.054 0.119 0.461 37 G N 5.258 114.057 108.800 -0.002 0.000 1.960 37 G HA2 -0.074 3.883 3.960 -0.005 0.000 0.066 37 G HA3 -0.074 3.876 3.960 -0.017 0.000 0.066 37 G C -1.354 173.546 174.900 -0.001 0.000 0.709 37 G CA -0.187 44.909 45.100 -0.007 0.000 1.109 37 G HN -0.169 8.129 8.290 0.012 0.000 0.343 38 E N 2.545 122.742 120.200 -0.006 0.000 2.301 38 E HA 0.131 4.483 4.350 0.004 0.000 0.275 38 E C -0.140 176.466 176.600 0.010 0.000 1.030 38 E CA -0.498 55.903 56.400 0.000 0.000 0.852 38 E CB 0.393 30.090 29.700 -0.005 0.000 1.060 38 E HN 0.080 8.430 8.360 -0.017 0.000 0.401 39 K N 0.651 121.062 120.400 0.019 0.000 3.415 39 K HA -0.292 4.047 4.320 0.032 0.000 0.271 39 K C -1.212 175.423 176.600 0.059 0.000 0.876 39 K CA 0.245 56.552 56.287 0.033 0.000 0.670 39 K CB -1.906 30.612 32.500 0.030 0.000 1.510 39 K HN 0.425 8.684 8.250 0.015 0.000 0.455 40 P HA -0.036 4.473 4.420 0.147 0.000 0.234 40 P C -0.270 177.106 177.300 0.127 0.000 1.167 40 P CA 0.066 63.232 63.100 0.110 0.000 0.763 40 P CB 0.275 32.017 31.700 0.070 0.000 0.835 41 S N -4.910 110.838 115.700 0.080 0.000 3.787 41 S HA -0.280 4.216 4.470 0.044 0.000 0.321 41 S C -0.421 174.191 174.600 0.020 0.000 1.119 41 S CA 0.327 58.557 58.200 0.050 0.000 0.918 41 S CB -0.891 62.341 63.200 0.053 0.000 0.913 41 S HN -0.288 7.977 8.310 0.066 0.086 0.506 42 G N -0.590 108.223 108.800 0.022 0.000 2.664 42 G HA2 0.171 4.133 3.960 0.004 0.000 0.216 42 G HA3 0.171 4.139 3.960 0.014 0.000 0.216 42 G C -1.829 173.076 174.900 0.009 0.000 1.243 42 G CA 0.048 45.154 45.100 0.011 0.000 0.859 42 G HN -0.108 8.200 8.290 0.030 0.000 0.574 43 P HA 0.050 4.474 4.420 0.007 0.000 0.271 43 P C -0.961 176.344 177.300 0.009 0.000 1.220 43 P CA -0.463 62.642 63.100 0.009 0.000 0.768 43 P CB 0.530 32.236 31.700 0.009 0.000 0.848 44 S N 2.474 118.179 115.700 0.007 0.000 2.546 44 S HA -0.160 4.315 4.470 0.008 0.000 0.290 44 S C -0.533 174.072 174.600 0.008 0.000 1.262 44 S CA 1.414 59.618 58.200 0.007 0.000 1.083 44 S CB -0.185 63.019 63.200 0.005 0.000 0.859 44 S HN 0.072 8.385 8.310 0.006 0.000 0.495 45 S N 6.526 122.232 115.700 0.010 0.000 2.643 45 S HA 0.093 4.569 4.470 0.009 0.000 0.266 45 S C -0.733 173.874 174.600 0.012 0.000 1.130 45 S CA -0.435 57.772 58.200 0.010 0.000 0.817 45 S CB 1.046 64.252 63.200 0.011 0.000 1.107 45 S HN -0.016 8.300 8.310 0.011 0.000 0.471 46 G N 0.000 108.807 108.800 0.011 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.969 3.960 0.014 0.000 0.244 46 G CA 0.000 45.107 45.100 0.012 0.000 0.502 46 G HN 0.000 8.296 8.290 0.010 0.000 0.925