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 2em3_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTGE KPYECKVCSK AFTQKAHLAQ HQKTHTGEKP 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 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 S N 0.725 116.427 115.700 0.003 0.000 2.542 2 S HA -0.087 4.383 4.470 0.000 0.000 0.287 2 S C -0.229 174.371 174.600 0.001 0.000 1.315 2 S CA 0.084 58.285 58.200 0.002 0.000 1.037 2 S CB 0.524 63.727 63.200 0.005 0.000 0.822 2 S HN 0.144 8.456 8.310 0.005 0.000 0.513 3 S N 1.234 116.933 115.700 -0.001 0.000 2.557 3 S HA 0.150 4.620 4.470 -0.000 0.000 0.291 3 S C 0.330 174.928 174.600 -0.003 0.000 1.116 3 S CA -0.346 57.853 58.200 -0.002 0.000 0.992 3 S CB 1.948 65.146 63.200 -0.003 0.000 1.028 3 S HN -0.007 8.302 8.310 -0.003 0.000 0.484 4 G N 3.393 112.192 108.800 -0.002 0.000 3.397 4 G HA2 -0.034 3.924 3.960 -0.004 0.000 0.248 4 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.248 4 G C -0.437 174.459 174.900 -0.005 0.000 1.284 4 G CA -0.330 44.768 45.100 -0.003 0.000 1.570 4 G HN 0.374 8.664 8.290 -0.000 0.000 0.587 5 S N 0.293 115.988 115.700 -0.008 0.000 2.549 5 S HA 0.026 4.492 4.470 -0.007 0.000 0.279 5 S C -0.526 174.066 174.600 -0.012 0.000 1.321 5 S CA 1.029 59.224 58.200 -0.009 0.000 1.054 5 S CB 0.582 63.776 63.200 -0.009 0.000 0.899 5 S HN -0.349 7.837 8.310 -0.008 0.120 0.497 6 S N 3.857 119.551 115.700 -0.011 0.000 2.618 6 S HA 0.185 4.644 4.470 -0.018 0.000 0.277 6 S C -1.075 173.518 174.600 -0.012 0.000 1.138 6 S CA -0.423 57.769 58.200 -0.014 0.000 0.844 6 S CB 2.039 65.232 63.200 -0.012 0.000 1.127 6 S HN 0.073 8.378 8.310 -0.009 0.000 0.474 7 G N 0.817 109.609 108.800 -0.013 0.000 2.476 7 G HA2 0.200 4.154 3.960 -0.010 0.000 0.286 7 G HA3 0.200 4.153 3.960 -0.012 0.000 0.286 7 G C -0.467 174.427 174.900 -0.009 0.000 1.177 7 G CA -0.672 44.421 45.100 -0.011 0.000 0.870 7 G HN 0.103 8.383 8.290 -0.016 0.000 0.528 8 T N 1.917 116.466 114.554 -0.008 0.000 2.576 8 T HA -0.242 4.104 4.350 -0.007 0.000 0.251 8 T C 0.139 174.834 174.700 -0.008 0.000 1.050 8 T CA 1.340 63.436 62.100 -0.007 0.000 1.286 8 T CB -0.426 68.438 68.868 -0.006 0.000 1.028 8 T HN 0.009 8.244 8.240 -0.008 0.000 0.509 9 G N 5.025 113.820 108.800 -0.008 0.000 2.343 9 G HA2 -0.177 3.777 3.960 -0.010 0.000 0.465 9 G HA3 -0.177 3.778 3.960 -0.009 0.000 0.465 9 G C -2.581 172.313 174.900 -0.010 0.000 1.282 9 G CA -0.714 44.381 45.100 -0.009 0.000 0.996 9 G HN -0.194 8.091 8.290 -0.008 0.000 0.521 10 E N -0.629 119.564 120.200 -0.012 0.000 2.335 10 E HA 0.227 4.573 4.350 -0.008 0.000 0.280 10 E C -1.085 175.506 176.600 -0.015 0.000 0.918 10 E CA -0.920 55.473 56.400 -0.012 0.000 0.765 10 E CB 1.773 31.465 29.700 -0.013 0.000 1.218 10 E HN -0.152 8.200 8.360 -0.013 0.000 0.425 11 K N 3.209 123.607 120.400 -0.003 0.000 2.218 11 K HA 0.220 4.539 4.320 -0.001 0.000 0.276 11 K C -0.786 175.788 176.600 -0.044 0.000 1.022 11 K CA -1.326 54.965 56.287 0.006 0.000 0.946 11 K CB -0.126 32.412 32.500 0.063 0.000 1.000 11 K HN 0.222 8.474 8.250 0.003 0.000 0.468 12 P HA -0.088 4.190 4.420 -0.237 0.000 0.221 12 P C -1.031 176.017 177.300 -0.419 0.000 1.150 12 P CA 1.080 63.959 63.100 -0.369 0.000 0.800 12 P CB 0.546 31.866 31.700 -0.633 0.000 0.787 13 Y N -1.711 118.642 120.300 0.087 0.000 2.331 13 Y HA 0.165 4.775 4.550 0.099 0.000 0.338 13 Y C -1.583 174.439 175.900 0.204 0.000 0.976 13 Y CA -1.380 56.800 58.100 0.133 0.000 1.137 13 Y CB 1.083 39.631 38.460 0.148 0.000 1.172 13 Y HN -0.510 7.734 8.280 -0.007 0.031 0.478 14 E N 3.351 123.736 120.200 0.308 0.000 2.331 14 E HA 0.388 5.107 4.350 0.342 -0.164 0.275 14 E C -1.684 175.084 176.600 0.279 0.000 0.895 14 E CA -1.755 54.810 56.400 0.276 0.000 0.753 14 E CB 3.447 33.233 29.700 0.144 0.000 1.216 14 E HN 0.066 8.579 8.360 0.255 0.000 0.434 15 C N 4.763 124.263 119.300 0.332 0.000 2.422 15 C HA 0.234 4.859 4.460 0.276 0.000 0.364 15 C C 0.112 175.213 174.990 0.185 0.000 1.251 15 C CA -0.773 58.433 59.018 0.313 0.000 2.441 15 C CB 2.224 30.262 27.740 0.497 0.000 2.393 15 C HN 0.749 9.070 8.230 0.342 0.114 0.606 16 K N 1.662 122.140 120.400 0.130 0.000 2.286 16 K HA 0.160 4.520 4.320 0.067 0.000 0.203 16 K C 0.906 177.522 176.600 0.027 0.000 1.078 16 K CA 1.617 57.941 56.287 0.061 0.000 0.957 16 K CB -0.214 32.302 32.500 0.027 0.000 1.018 16 K HN 0.375 8.705 8.250 0.133 0.000 0.484 17 V N -0.903 118.983 119.914 -0.047 0.000 2.237 17 V HA -0.287 3.767 4.120 -0.111 0.000 0.245 17 V C 1.762 177.877 176.094 0.036 0.000 1.046 17 V CA 2.715 64.924 62.300 -0.152 0.000 1.007 17 V CB 0.094 31.503 31.823 -0.690 0.000 0.638 17 V HN 0.152 8.305 8.190 -0.061 0.000 0.445 18 C N -4.015 115.427 119.300 0.236 0.000 2.512 18 C HA 0.094 4.692 4.460 0.230 0.000 0.276 18 C C 0.211 175.298 174.990 0.162 0.000 1.368 18 C CA -1.367 57.823 59.018 0.288 0.000 1.755 18 C CB 0.683 28.688 27.740 0.440 0.000 2.008 18 C HN -0.115 8.319 8.230 0.341 0.000 0.511 19 S N -0.899 114.899 115.700 0.164 0.000 3.787 19 S HA -0.333 4.387 4.470 0.112 -0.183 0.321 19 S C -1.233 173.405 174.600 0.062 0.000 1.119 19 S CA 0.745 59.007 58.200 0.102 0.000 0.918 19 S CB -0.912 62.325 63.200 0.061 0.000 0.913 19 S HN -0.010 8.431 8.310 0.218 0.000 0.506 20 K N 0.164 120.607 120.400 0.072 0.000 2.123 20 K HA 0.178 4.418 4.320 -0.133 0.000 0.259 20 K C -1.949 174.559 176.600 -0.153 0.000 0.960 20 K CA -1.339 54.871 56.287 -0.128 0.000 0.872 20 K CB 2.741 35.045 32.500 -0.327 0.000 1.079 20 K HN -0.758 7.604 8.250 0.188 0.000 0.440 21 A N 3.408 126.063 122.820 -0.274 0.000 2.312 21 A HA 0.459 5.003 4.320 0.124 -0.149 0.326 21 A C -1.121 176.253 177.584 -0.350 0.000 1.172 21 A CA -1.052 50.913 52.037 -0.121 0.000 0.821 21 A CB 1.685 20.665 19.000 -0.034 0.000 1.166 21 A HN 0.238 8.216 8.150 -0.287 0.000 0.493 22 F N 1.158 121.167 119.950 0.098 0.000 2.561 22 F HA 0.276 4.826 4.527 0.039 0.000 0.321 22 F C 0.628 176.492 175.800 0.108 0.000 1.065 22 F CA -1.214 56.830 58.000 0.074 0.000 0.934 22 F CB 2.887 41.924 39.000 0.062 0.000 1.215 22 F HN 0.341 8.950 8.300 0.514 0.000 0.471 23 T N 0.085 114.741 114.554 0.169 0.000 2.942 23 T HA -0.234 4.210 4.350 0.157 0.000 0.265 23 T C -0.078 174.695 174.700 0.122 0.000 1.062 23 T CA 1.433 63.597 62.100 0.107 0.000 1.139 23 T CB 0.063 68.915 68.868 -0.026 0.000 0.883 23 T HN 0.345 8.649 8.240 0.108 0.000 0.468 24 Q N -1.841 117.894 119.800 -0.107 0.000 2.528 24 Q HA 0.288 4.448 4.340 -0.300 0.000 0.289 24 Q C -0.531 174.975 176.000 -0.823 0.000 1.091 24 Q CA -1.643 53.928 55.803 -0.386 0.000 0.797 24 Q CB 3.972 32.547 28.738 -0.272 0.000 1.466 24 Q HN -0.263 7.939 8.270 -0.113 0.000 0.436 25 K N 0.481 120.220 120.400 -1.101 0.000 2.076 25 K HA -0.224 3.483 4.320 -1.022 0.000 0.204 25 K C 1.184 177.568 176.600 -0.360 0.000 1.051 25 K CA 3.017 58.794 56.287 -0.852 0.000 0.949 25 K CB -0.460 31.719 32.500 -0.534 0.000 0.726 25 K HN 0.826 8.555 8.250 -0.869 0.000 0.443 26 A N 0.509 123.203 122.820 -0.211 0.000 1.927 26 A HA -0.314 3.954 4.320 -0.087 0.000 0.220 26 A C 2.146 179.711 177.584 -0.030 0.000 1.185 26 A CA 3.245 55.239 52.037 -0.073 0.000 0.639 26 A CB -1.456 17.549 19.000 0.008 0.000 0.820 26 A HN 0.650 8.663 8.150 -0.229 0.000 0.451 27 H N -2.228 116.725 119.070 -0.194 0.000 2.299 27 H HA -0.258 4.252 4.556 -0.077 0.000 0.302 27 H C 2.438 177.503 175.328 -0.438 0.000 1.078 27 H CA 2.851 58.806 56.048 -0.155 0.000 1.323 27 H CB 0.031 29.821 29.762 0.046 0.000 1.381 27 H HN -0.126 8.200 8.280 0.093 0.010 0.498 28 L N -0.282 120.541 121.223 -0.666 0.000 1.970 28 L HA -0.371 2.679 4.340 -2.149 0.000 0.212 28 L C 0.916 177.531 176.870 -0.425 0.000 1.071 28 L CA 3.468 57.653 54.840 -1.093 0.000 0.751 28 L CB -0.456 41.153 42.059 -0.750 0.000 0.889 28 L HN -0.739 7.218 8.230 -0.455 0.000 0.432 29 A N -2.683 119.980 122.820 -0.262 0.000 1.903 29 A HA -0.526 3.725 4.320 -0.115 0.000 0.219 29 A C 2.354 179.861 177.584 -0.127 0.000 1.191 29 A CA 3.224 55.174 52.037 -0.146 0.000 0.638 29 A CB -1.003 17.931 19.000 -0.111 0.000 0.823 29 A HN 0.349 8.331 8.150 -0.280 0.000 0.451 30 Q N -2.900 116.823 119.800 -0.128 0.000 2.079 30 Q HA -0.357 3.933 4.340 -0.085 0.000 0.200 30 Q C 2.521 178.470 176.000 -0.085 0.000 0.974 30 Q CA 3.055 58.800 55.803 -0.097 0.000 0.840 30 Q CB 0.136 28.816 28.738 -0.097 0.000 0.898 30 Q HN -0.527 7.653 8.270 -0.146 0.002 0.430 31 H N 0.505 119.462 119.070 -0.187 0.000 2.289 31 H HA -0.388 4.113 4.556 -0.092 0.000 0.296 31 H C 2.318 177.587 175.328 -0.099 0.000 1.091 31 H CA 3.236 59.203 56.048 -0.134 0.000 1.274 31 H CB -0.092 29.582 29.762 -0.146 0.000 1.364 31 H HN -0.035 8.003 8.280 -0.097 0.184 0.490 32 Q N -1.892 117.662 119.800 -0.411 0.000 2.142 32 Q HA -0.523 3.614 4.340 -0.338 0.000 0.213 32 Q C 2.257 178.124 176.000 -0.222 0.000 1.004 32 Q CA 3.425 59.047 55.803 -0.303 0.000 0.883 32 Q CB -0.408 28.269 28.738 -0.101 0.000 0.939 32 Q HN 0.082 8.226 8.270 -0.209 0.000 0.413 33 K N -2.059 118.246 120.400 -0.158 0.000 2.127 33 K HA -0.356 3.922 4.320 -0.070 0.000 0.212 33 K C 2.203 178.739 176.600 -0.107 0.000 1.050 33 K CA 2.747 58.973 56.287 -0.101 0.000 0.929 33 K CB -0.300 32.152 32.500 -0.079 0.000 0.715 33 K HN -0.472 7.688 8.250 -0.146 0.003 0.457 34 T N -5.152 109.298 114.554 -0.173 0.000 2.652 34 T HA -0.406 3.893 4.350 -0.085 0.000 0.267 34 T C 1.566 176.190 174.700 -0.127 0.000 1.039 34 T CA 2.995 65.003 62.100 -0.153 0.000 1.153 34 T CB 0.049 68.815 68.868 -0.170 0.000 0.863 34 T HN -0.012 7.982 8.240 -0.222 0.112 0.428 35 H N 0.902 119.870 119.070 -0.170 0.000 2.357 35 H HA -0.263 4.259 4.556 -0.056 0.000 0.296 35 H C 1.180 176.470 175.328 -0.064 0.000 1.108 35 H CA 2.533 58.517 56.048 -0.106 0.000 1.273 35 H CB -0.245 29.433 29.762 -0.141 0.000 1.367 35 H HN -0.357 7.588 8.280 -0.441 0.071 0.498 36 T N -1.300 113.287 114.554 0.054 0.000 3.760 36 T HA -0.387 3.965 4.350 0.005 0.000 0.366 36 T C -1.077 173.638 174.700 0.025 0.000 0.761 36 T CA 1.704 63.816 62.100 0.021 0.000 1.887 36 T CB -1.293 67.579 68.868 0.008 0.000 1.811 36 T HN -0.414 7.832 8.240 0.024 0.008 0.749 37 G N -0.285 108.531 108.800 0.026 0.000 2.571 37 G HA2 0.265 4.226 3.960 0.003 0.000 0.304 37 G HA3 0.265 4.222 3.960 -0.004 0.000 0.304 37 G C -1.888 173.000 174.900 -0.020 0.000 1.314 37 G CA -0.471 44.629 45.100 0.000 0.000 0.975 37 G HN -0.346 7.956 8.290 0.041 0.012 0.485 38 E N 1.192 121.380 120.200 -0.019 0.000 2.101 38 E HA 0.188 4.523 4.350 -0.025 0.000 0.260 38 E C -1.020 175.565 176.600 -0.025 0.000 0.897 38 E CA -0.582 55.805 56.400 -0.021 0.000 0.744 38 E CB -0.226 29.466 29.700 -0.013 0.000 1.140 38 E HN 0.164 8.515 8.360 -0.014 0.000 0.419 39 K N 5.024 125.404 120.400 -0.034 0.000 2.340 39 K HA 0.450 4.756 4.320 -0.024 0.000 0.244 39 K C -1.904 174.682 176.600 -0.024 0.000 0.973 39 K CA -2.285 53.983 56.287 -0.032 0.000 0.828 39 K CB 0.821 33.293 32.500 -0.046 0.000 1.226 39 K HN 0.098 8.324 8.250 -0.040 0.000 0.437 40 P HA 0.100 4.514 4.420 -0.010 0.000 0.282 40 P C -0.915 176.379 177.300 -0.011 0.000 1.286 40 P CA -0.726 62.367 63.100 -0.012 0.000 0.777 40 P CB 0.820 32.515 31.700 -0.009 0.000 1.184 41 S N -1.154 114.543 115.700 -0.006 0.000 2.416 41 S HA 0.021 4.490 4.470 -0.002 0.000 0.287 41 S C 0.974 175.574 174.600 -0.001 0.000 1.139 41 S CA -0.336 57.863 58.200 -0.002 0.000 1.058 41 S CB 0.384 63.585 63.200 0.001 0.000 0.967 41 S HN -0.053 8.254 8.310 -0.004 0.000 0.495 42 G N 6.109 114.909 108.800 -0.000 0.000 2.631 42 G HA2 0.101 4.061 3.960 -0.001 0.000 0.271 42 G HA3 0.101 4.062 3.960 0.002 0.000 0.271 42 G C -1.852 173.050 174.900 0.004 0.000 1.302 42 G CA -1.155 43.946 45.100 0.001 0.000 1.002 42 G HN 0.081 8.371 8.290 -0.001 0.000 0.519 43 P HA 0.008 4.430 4.420 0.004 0.000 0.282 43 P C -0.573 176.732 177.300 0.007 0.000 1.286 43 P CA -0.565 62.538 63.100 0.005 0.000 0.777 43 P CB 0.848 32.551 31.700 0.005 0.000 1.184 44 S N -1.060 114.643 115.700 0.006 0.000 3.682 44 S HA -0.324 4.149 4.470 0.005 0.000 0.354 44 S C 1.462 176.066 174.600 0.008 0.000 1.034 44 S CA 0.535 58.739 58.200 0.007 0.000 1.084 44 S CB -0.560 62.646 63.200 0.009 0.000 0.903 44 S HN 0.319 8.632 8.310 0.005 0.000 0.470 45 S N 2.405 118.109 115.700 0.007 0.000 2.372 45 S HA -0.256 4.220 4.470 0.010 0.000 0.227 45 S C 0.742 175.346 174.600 0.007 0.000 1.044 45 S CA 1.966 60.170 58.200 0.007 0.000 1.050 45 S CB 0.345 63.548 63.200 0.006 0.000 0.901 45 S HN 0.153 8.459 8.310 0.006 0.007 0.447 46 G N 0.000 108.802 108.800 0.004 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 46 G CA 0.000 45.101 45.100 0.002 0.000 0.502 46 G HN 0.000 8.292 8.290 0.004 0.000 0.925