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 1m1k_1_V DATA FIRST_RESID 4 DATA SEQUENCE RECDYCGTDI EPGTGTMFVH KDGATTHFCS SKCENNADLG REARNLEWTD DATA SEQUENCE TAR 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.277 176.300 -0.038 0.000 0.893 4 R CA 0.000 56.064 56.100 -0.060 0.000 0.921 4 R CB 0.000 30.248 30.300 -0.087 0.000 0.687 5 E N 0.632 120.797 120.200 -0.058 0.000 2.266 5 E HA 0.248 4.598 4.350 -0.000 0.000 0.268 5 E C -1.082 175.509 176.600 -0.015 0.000 0.879 5 E CA -0.679 55.706 56.400 -0.026 0.000 0.762 5 E CB 1.991 31.671 29.700 -0.035 0.000 1.199 5 E HN 0.585 nan 8.360 nan 0.000 0.422 6 C N 5.168 124.485 119.300 0.029 0.000 2.667 6 C HA 0.081 4.541 4.460 -0.000 0.000 0.392 6 C C 0.857 175.856 174.990 0.016 0.000 1.332 6 C CA -0.419 58.635 59.018 0.059 0.000 1.594 6 C CB -1.128 26.690 27.740 0.130 0.000 2.345 6 C HN 0.708 nan 8.230 nan 0.000 0.594 7 D N 3.065 123.448 120.400 -0.028 0.000 2.420 7 D HA -0.111 4.529 4.640 -0.000 0.000 0.233 7 D C 0.758 177.045 176.300 -0.023 0.000 1.017 7 D CA 1.305 55.274 54.000 -0.051 0.000 0.951 7 D CB 0.066 40.829 40.800 -0.062 0.000 0.877 7 D HN 0.918 nan 8.370 nan 0.000 0.528 8 Y N -0.010 120.213 120.300 -0.128 0.000 2.624 8 Y HA -0.030 4.520 4.550 -0.000 0.000 0.260 8 Y C 2.405 178.272 175.900 -0.055 0.000 1.090 8 Y CA 0.651 58.711 58.100 -0.068 0.000 1.347 8 Y CB -0.423 38.060 38.460 0.040 0.000 1.349 8 Y HN 0.125 nan 8.280 nan 0.000 0.502 9 C N -0.304 119.025 119.300 0.048 0.000 2.512 9 C HA 0.558 5.018 4.460 -0.000 0.000 0.276 9 C C 1.988 176.920 174.990 -0.097 0.000 1.368 9 C CA 0.711 59.656 59.018 -0.121 0.000 1.755 9 C CB -0.185 27.596 27.740 0.067 0.000 2.008 9 C HN 0.976 nan 8.230 nan 0.000 0.511 10 G N 0.758 109.543 108.800 -0.025 0.000 2.232 10 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.226 10 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.226 10 G C 0.288 175.190 174.900 0.003 0.000 0.996 10 G CA 0.709 45.789 45.100 -0.032 0.000 0.626 10 G HN 1.147 nan 8.290 nan 0.000 0.509 11 T N -0.063 114.515 114.554 0.039 0.000 2.813 11 T HA 0.477 4.827 4.350 -0.000 0.000 0.297 11 T C -0.110 174.619 174.700 0.048 0.000 1.036 11 T CA 0.060 62.191 62.100 0.051 0.000 1.044 11 T CB 1.365 70.284 68.868 0.085 0.000 0.993 11 T HN 0.134 nan 8.240 nan 0.000 0.535 12 D N 1.022 121.445 120.400 0.040 0.000 2.390 12 D HA 0.200 4.840 4.640 -0.000 0.000 0.249 12 D C 0.210 176.539 176.300 0.049 0.000 1.144 12 D CA 0.039 54.059 54.000 0.033 0.000 0.880 12 D CB 0.745 41.560 40.800 0.024 0.000 1.182 12 D HN 0.497 nan 8.370 nan 0.000 0.451 13 I N 2.184 122.783 120.570 0.048 0.000 2.363 13 I HA -0.041 4.129 4.170 -0.000 0.000 0.292 13 I C 0.864 177.013 176.117 0.054 0.000 1.075 13 I CA -0.481 60.858 61.300 0.066 0.000 1.333 13 I CB 0.529 38.577 38.000 0.080 0.000 1.415 13 I HN 0.245 nan 8.210 nan 0.000 0.502 14 E N 11.043 131.276 120.200 0.055 0.000 2.585 14 E HA 0.037 4.387 4.350 -0.000 0.000 0.252 14 E C -2.127 174.500 176.600 0.045 0.000 0.981 14 E CA -1.172 55.255 56.400 0.045 0.000 0.943 14 E CB 0.363 30.088 29.700 0.043 0.000 0.923 14 E HN 0.230 nan 8.360 nan 0.000 0.486 15 P HA 0.023 nan 4.420 nan 0.000 0.265 15 P C 0.383 177.706 177.300 0.038 0.000 1.187 15 P CA 0.951 64.073 63.100 0.037 0.000 0.766 15 P CB 0.577 32.294 31.700 0.028 0.000 0.820 16 G N 0.999 109.824 108.800 0.042 0.000 2.246 16 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.273 16 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.273 16 G C -0.088 174.837 174.900 0.042 0.000 1.055 16 G CA 0.275 45.398 45.100 0.038 0.000 0.851 16 G HN 0.800 nan 8.290 nan 0.000 0.500 17 T N -1.487 113.100 114.554 0.054 0.000 2.840 17 T HA 0.863 5.213 4.350 -0.000 0.000 0.317 17 T C 0.383 175.133 174.700 0.083 0.000 1.401 17 T CA 0.781 62.917 62.100 0.059 0.000 1.028 17 T CB 1.853 70.755 68.868 0.055 0.000 1.317 17 T HN 2.222 nan 8.240 nan 0.000 0.495 18 G N 0.937 109.789 108.800 0.087 0.000 2.661 18 G HA2 0.205 4.165 3.960 -0.000 0.000 0.685 18 G HA3 0.205 4.165 3.960 -0.000 0.000 0.685 18 G C -0.831 174.141 174.900 0.119 0.000 1.298 18 G CA -0.483 44.690 45.100 0.122 0.000 0.855 18 G HN 0.905 nan 8.290 nan 0.000 0.560 19 T N 0.733 115.384 114.554 0.162 0.000 2.900 19 T HA 0.675 5.025 4.350 -0.000 0.000 0.295 19 T C 0.052 174.859 174.700 0.179 0.000 1.044 19 T CA -0.395 61.786 62.100 0.135 0.000 0.995 19 T CB 1.751 70.670 68.868 0.085 0.000 1.072 19 T HN 0.805 nan 8.240 nan 0.000 0.473 20 M N 3.945 123.581 119.600 0.059 0.000 2.114 20 M HA 0.549 5.029 4.480 -0.000 0.000 0.332 20 M C -1.631 174.716 176.300 0.078 0.000 1.014 20 M CA -0.891 54.359 55.300 -0.084 0.000 0.956 20 M CB 0.555 32.925 32.600 -0.385 0.000 1.551 20 M HN 0.642 nan 8.290 nan 0.000 0.427 21 F N 6.023 125.989 119.950 0.026 0.000 2.404 21 F HA 0.528 5.055 4.527 -0.000 0.000 0.345 21 F C -1.220 174.514 175.800 -0.110 0.000 1.110 21 F CA -0.566 57.417 58.000 -0.028 0.000 1.130 21 F CB 0.984 40.012 39.000 0.047 0.000 1.129 21 F HN 0.260 nan 8.300 nan 0.000 0.500 22 V N 7.060 126.493 119.914 -0.801 0.000 2.364 22 V HA 0.205 4.325 4.120 -0.000 0.000 0.272 22 V C 0.378 175.876 176.094 -0.994 0.000 1.036 22 V CA -0.689 61.237 62.300 -0.623 0.000 0.880 22 V CB 0.322 31.956 31.823 -0.315 0.000 0.991 22 V HN 0.704 nan 8.190 nan 0.000 0.460 23 H N 3.170 121.880 119.070 -0.599 0.000 2.671 23 H HA 0.135 4.691 4.556 -0.000 0.000 0.372 23 H C 1.068 176.274 175.328 -0.203 0.000 1.227 23 H CA -0.114 55.708 56.048 -0.377 0.000 1.426 23 H CB 1.502 31.205 29.762 -0.099 0.000 1.480 23 H HN 0.554 nan 8.280 nan 0.000 0.611 24 K N 0.705 121.128 120.400 0.038 0.000 2.020 24 K HA -0.203 4.117 4.320 -0.000 0.000 0.212 24 K C 1.305 177.915 176.600 0.018 0.000 1.050 24 K CA 2.250 58.550 56.287 0.021 0.000 0.929 24 K CB -0.183 32.350 32.500 0.054 0.000 0.714 24 K HN 0.659 nan 8.250 nan 0.000 0.443 25 D N -1.650 118.773 120.400 0.038 0.000 2.351 25 D HA -0.066 4.574 4.640 -0.000 0.000 0.216 25 D C 1.185 177.488 176.300 0.005 0.000 0.968 25 D CA 1.321 55.331 54.000 0.016 0.000 0.899 25 D CB -0.007 40.799 40.800 0.009 0.000 0.907 25 D HN 0.533 nan 8.370 nan 0.000 0.514 26 G N -0.793 108.011 108.800 0.007 0.000 2.201 26 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.212 26 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.212 26 G C 0.520 175.425 174.900 0.009 0.000 0.994 26 G CA 0.209 45.305 45.100 -0.007 0.000 0.644 26 G HN 0.803 nan 8.290 nan 0.000 0.508 27 A N 0.065 122.900 122.820 0.025 0.000 2.466 27 A HA 0.617 4.937 4.320 -0.000 0.000 0.238 27 A C 0.595 178.278 177.584 0.166 0.000 1.074 27 A CA 1.595 53.643 52.037 0.018 0.000 0.774 27 A CB 0.329 19.235 19.000 -0.157 0.000 1.015 27 A HN 0.805 nan 8.150 nan 0.000 0.498 28 T N 1.189 115.830 114.554 0.144 0.000 2.863 28 T HA 0.632 4.982 4.350 -0.000 0.000 0.285 28 T C -0.604 174.226 174.700 0.218 0.000 1.009 28 T CA -0.156 62.039 62.100 0.159 0.000 0.989 28 T CB 1.453 70.373 68.868 0.087 0.000 1.004 28 T HN 0.615 nan 8.240 nan 0.000 0.455 29 T N 3.166 117.841 114.554 0.201 0.000 2.985 29 T HA 0.316 4.666 4.350 -0.000 0.000 0.315 29 T C -0.988 173.702 174.700 -0.016 0.000 1.001 29 T CA -0.684 61.500 62.100 0.139 0.000 1.016 29 T CB 0.254 69.255 68.868 0.221 0.000 0.993 29 T HN 0.497 nan 8.240 nan 0.000 0.454 30 H N 2.097 121.115 119.070 -0.087 0.000 2.620 30 H HA 0.531 5.087 4.556 -0.000 0.000 0.313 30 H C -0.551 174.704 175.328 -0.120 0.000 1.075 30 H CA -0.367 55.675 56.048 -0.010 0.000 1.397 30 H CB 0.235 30.010 29.762 0.021 0.000 1.446 30 H HN 0.435 nan 8.280 nan 0.000 0.493 31 F N 0.695 120.752 119.950 0.180 0.000 2.492 31 F HA 0.202 4.729 4.527 -0.000 0.000 0.327 31 F C 1.174 177.047 175.800 0.122 0.000 1.079 31 F CA -0.890 57.191 58.000 0.135 0.000 0.967 31 F CB 1.208 40.241 39.000 0.056 0.000 1.169 31 F HN 0.713 nan 8.300 nan 0.000 0.472 32 C N -1.524 117.968 119.300 0.319 0.000 2.512 32 C HA 0.428 4.888 4.460 -0.000 0.000 0.276 32 C C 0.696 175.790 174.990 0.174 0.000 1.368 32 C CA 0.331 59.476 59.018 0.212 0.000 1.755 32 C CB -1.391 26.459 27.740 0.184 0.000 2.008 32 C HN 0.729 nan 8.230 nan 0.000 0.511 33 S N -0.054 115.759 115.700 0.187 0.000 2.643 33 S HA 0.487 4.957 4.470 -0.000 0.000 0.270 33 S C 0.415 175.028 174.600 0.021 0.000 1.166 33 S CA 0.392 58.648 58.200 0.095 0.000 0.815 33 S CB 0.954 64.207 63.200 0.088 0.000 1.139 33 S HN 0.726 nan 8.310 nan 0.000 0.472 34 S N 0.386 116.063 115.700 -0.037 0.000 2.428 34 S HA -0.062 4.408 4.470 -0.000 0.000 0.230 34 S C 1.597 176.131 174.600 -0.110 0.000 1.014 34 S CA 1.013 59.145 58.200 -0.113 0.000 0.957 34 S CB -0.595 62.548 63.200 -0.095 0.000 0.784 34 S HN 0.772 nan 8.310 nan 0.000 0.499 35 K N 0.565 120.936 120.400 -0.048 0.000 2.057 35 K HA -0.077 4.243 4.320 -0.000 0.000 0.207 35 K C 2.006 178.627 176.600 0.035 0.000 1.049 35 K CA 1.614 57.878 56.287 -0.039 0.000 0.931 35 K CB -0.533 31.923 32.500 -0.074 0.000 0.714 35 K HN 0.502 nan 8.250 nan 0.000 0.440 36 C N 1.377 120.747 119.300 0.116 0.000 2.496 36 C HA -0.035 4.425 4.460 -0.000 0.000 0.281 36 C C 2.289 177.106 174.990 -0.289 0.000 1.250 36 C CA 0.825 59.906 59.018 0.105 0.000 1.717 36 C CB -0.883 27.088 27.740 0.386 0.000 2.082 36 C HN 0.591 nan 8.230 nan 0.000 0.472 37 E N 1.253 121.196 120.200 -0.427 0.000 2.095 37 E HA -0.281 4.069 4.350 -0.000 0.000 0.212 37 E C 1.782 178.062 176.600 -0.533 0.000 1.044 37 E CA 1.707 57.505 56.400 -1.004 0.000 0.857 37 E CB -0.450 28.637 29.700 -1.022 0.000 0.764 37 E HN 0.600 nan 8.360 nan 0.000 0.462 38 N N 0.676 119.174 118.700 -0.337 0.000 2.149 38 N HA -0.137 4.603 4.740 -0.000 0.000 0.188 38 N C 1.521 176.953 175.510 -0.131 0.000 1.019 38 N CA 1.172 54.096 53.050 -0.210 0.000 0.857 38 N CB -0.431 37.969 38.487 -0.145 0.000 0.997 38 N HN 0.189 nan 8.380 nan 0.000 0.426 39 N N 0.743 119.389 118.700 -0.090 0.000 2.188 39 N HA -0.018 4.722 4.740 -0.000 0.000 0.184 39 N C 1.743 177.256 175.510 0.005 0.000 1.018 39 N CA 1.159 54.238 53.050 0.047 0.000 0.858 39 N CB -0.119 38.537 38.487 0.282 0.000 0.989 39 N HN 0.229 nan 8.380 nan 0.000 0.426 40 A N 0.984 123.680 122.820 -0.207 0.000 1.855 40 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 40 A C 1.645 179.215 177.584 -0.023 0.000 1.191 40 A CA 1.532 53.522 52.037 -0.078 0.000 0.613 40 A CB -0.590 18.341 19.000 -0.114 0.000 0.829 40 A HN 0.151 nan 8.150 nan 0.000 0.442 41 D N 0.053 120.382 120.400 -0.119 0.000 2.271 41 D HA -0.130 4.510 4.640 -0.000 0.000 0.207 41 D C 1.601 177.877 176.300 -0.041 0.000 0.983 41 D CA 0.904 54.841 54.000 -0.105 0.000 0.878 41 D CB -0.237 40.459 40.800 -0.172 0.000 0.920 41 D HN 0.462 nan 8.370 nan 0.000 0.479 42 L N -0.613 120.600 121.223 -0.016 0.000 2.610 42 L HA 0.079 4.419 4.340 -0.000 0.000 0.232 42 L C 1.553 178.448 176.870 0.041 0.000 1.149 42 L CA 0.468 55.316 54.840 0.013 0.000 0.872 42 L CB -0.133 41.944 42.059 0.029 0.000 0.992 42 L HN 0.104 nan 8.230 nan 0.000 0.447 43 G N 0.613 109.448 108.800 0.057 0.000 2.141 43 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.242 43 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.242 43 G C 0.269 175.231 174.900 0.103 0.000 0.982 43 G CA -0.220 44.927 45.100 0.078 0.000 0.662 43 G HN 0.350 nan 8.290 nan 0.000 0.527 44 R N 0.406 120.990 120.500 0.138 0.000 2.500 44 R HA 0.534 4.874 4.340 -0.000 0.000 0.275 44 R C -0.034 176.393 176.300 0.212 0.000 1.051 44 R CA -0.327 55.868 56.100 0.158 0.000 1.088 44 R CB 0.799 31.211 30.300 0.186 0.000 1.063 44 R HN 0.449 nan 8.270 nan 0.000 0.511 45 E N 1.046 121.310 120.200 0.107 0.000 2.151 45 E HA 0.191 4.541 4.350 -0.000 0.000 0.275 45 E C 0.285 176.795 176.600 -0.151 0.000 0.936 45 E CA -0.404 56.007 56.400 0.019 0.000 0.777 45 E CB 1.778 31.469 29.700 -0.014 0.000 1.108 45 E HN 0.707 nan 8.360 nan 0.000 0.401 46 A N 4.272 126.804 122.820 -0.480 0.000 2.009 46 A HA -0.302 4.018 4.320 -0.000 0.000 0.222 46 A C 1.890 179.206 177.584 -0.447 0.000 1.175 46 A CA 1.576 53.167 52.037 -0.744 0.000 0.651 46 A CB -0.423 17.898 19.000 -1.131 0.000 0.815 46 A HN 0.608 nan 8.150 nan 0.000 0.459 47 R N -0.358 119.965 120.500 -0.295 0.000 2.120 47 R HA -0.080 4.260 4.340 -0.000 0.000 0.234 47 R C 0.831 177.031 176.300 -0.167 0.000 1.123 47 R CA 1.300 57.276 56.100 -0.205 0.000 0.975 47 R CB -0.451 29.766 30.300 -0.139 0.000 0.866 47 R HN 0.569 nan 8.270 nan 0.000 0.446 48 N N 0.667 119.282 118.700 -0.142 0.000 2.398 48 N HA 0.059 4.799 4.740 -0.000 0.000 0.188 48 N C 0.053 175.506 175.510 -0.094 0.000 1.122 48 N CA 0.409 53.406 53.050 -0.088 0.000 0.866 48 N CB 0.498 38.961 38.487 -0.039 0.000 0.970 48 N HN 0.163 nan 8.380 nan 0.000 0.462 49 L N 1.411 122.512 121.223 -0.202 0.000 2.264 49 L HA 0.246 4.586 4.340 -0.000 0.000 0.287 49 L C 1.175 177.820 176.870 -0.376 0.000 1.039 49 L CA -0.264 54.410 54.840 -0.276 0.000 0.829 49 L CB 1.328 43.079 42.059 -0.514 0.000 1.211 49 L HN -0.090 nan 8.230 nan 0.000 0.427 50 E N 3.360 123.478 120.200 -0.137 0.000 2.331 50 E HA -0.189 4.161 4.350 -0.000 0.000 0.199 50 E C 1.313 177.891 176.600 -0.036 0.000 1.008 50 E CA 1.350 57.710 56.400 -0.067 0.000 0.843 50 E CB 0.108 29.830 29.700 0.035 0.000 0.761 50 E HN 0.772 nan 8.360 nan 0.000 0.507 51 W N 0.555 121.863 121.300 0.015 0.000 2.770 51 W HA 0.151 4.811 4.660 -0.000 0.000 0.256 51 W C 0.222 176.752 176.519 0.018 0.000 1.291 51 W CA -0.027 57.330 57.345 0.020 0.000 1.396 51 W CB -0.828 28.651 29.460 0.031 0.000 1.114 51 W HN -0.292 nan 8.180 nan 0.000 0.637 52 T N 3.345 117.512 114.554 -0.646 0.000 2.888 52 T HA -0.048 4.302 4.350 -0.000 0.000 0.301 52 T C 0.708 175.264 174.700 -0.240 0.000 1.001 52 T CA 0.352 62.110 62.100 -0.569 0.000 1.147 52 T CB 1.168 69.559 68.868 -0.795 0.000 0.931 52 T HN -0.102 nan 8.240 nan 0.000 0.541 53 D N 2.335 122.657 120.400 -0.129 0.000 2.182 53 D HA -0.085 4.555 4.640 -0.000 0.000 0.201 53 D C 2.153 178.386 176.300 -0.112 0.000 0.986 53 D CA 1.300 55.255 54.000 -0.075 0.000 0.847 53 D CB -0.142 40.639 40.800 -0.031 0.000 0.942 53 D HN 0.515 nan 8.370 nan 0.000 0.467 54 T N 0.176 114.629 114.554 -0.168 0.000 2.622 54 T HA -0.196 4.154 4.350 -0.000 0.000 0.266 54 T C 1.975 176.580 174.700 -0.159 0.000 1.047 54 T CA 1.905 63.902 62.100 -0.172 0.000 1.159 54 T CB -0.468 68.255 68.868 -0.241 0.000 0.863 54 T HN 0.220 nan 8.240 nan 0.000 0.422 55 A N 1.673 124.372 122.820 -0.203 0.000 1.978 55 A HA -0.048 4.272 4.320 -0.000 0.000 0.220 55 A C 1.633 179.151 177.584 -0.109 0.000 1.170 55 A CA 1.095 53.034 52.037 -0.164 0.000 0.636 55 A CB -0.371 18.506 19.000 -0.206 0.000 0.810 55 A HN 0.415 nan 8.150 nan 0.000 0.448 56 R N 0.000 120.441 120.500 -0.099 0.000 0.000 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 56 R CA 0.000 56.066 56.100 -0.057 0.000 0.000 56 R CB 0.000 30.277 30.300 -0.038 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000