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 2emk_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTGE KPYECKECGK AFSQTTHLIQ HQRVHTGEKP 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 3.957 3.960 -0.005 0.000 0.244 1 G C 0.000 174.897 174.900 -0.006 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 S N 1.248 116.944 115.700 -0.006 0.000 3.812 2 S HA -0.100 4.365 4.470 -0.007 0.000 0.341 2 S C 0.013 174.609 174.600 -0.007 0.000 1.057 2 S CA -0.087 58.109 58.200 -0.007 0.000 1.015 2 S CB 0.234 63.431 63.200 -0.006 0.000 0.893 2 S HN 0.049 8.355 8.310 -0.007 0.000 0.476 3 S N 0.376 116.072 115.700 -0.007 0.000 2.371 3 S HA -0.016 4.450 4.470 -0.006 0.000 0.221 3 S C 1.383 175.977 174.600 -0.009 0.000 1.036 3 S CA 0.960 59.155 58.200 -0.008 0.000 0.965 3 S CB 0.370 63.566 63.200 -0.008 0.000 0.845 3 S HN 0.035 8.340 8.310 -0.008 0.000 0.475 4 G N 2.572 111.366 108.800 -0.011 0.000 2.550 4 G HA2 -0.222 3.729 3.960 -0.015 0.000 0.277 4 G HA3 -0.222 3.730 3.960 -0.013 0.000 0.277 4 G C -1.318 173.573 174.900 -0.015 0.000 1.190 4 G CA 0.239 45.331 45.100 -0.013 0.000 0.971 4 G HN -0.167 8.117 8.290 -0.011 0.000 0.559 5 S N -0.287 115.403 115.700 -0.016 0.000 3.425 5 S HA -0.343 4.114 4.470 -0.021 0.000 0.377 5 S C -0.865 173.721 174.600 -0.023 0.000 0.989 5 S CA 1.443 59.632 58.200 -0.019 0.000 1.183 5 S CB -1.083 62.109 63.200 -0.013 0.000 0.908 5 S HN 0.134 8.435 8.310 -0.015 0.000 0.472 6 S N 0.732 116.417 115.700 -0.026 0.000 2.640 6 S HA 0.121 4.575 4.470 -0.027 0.000 0.320 6 S C 0.392 174.969 174.600 -0.037 0.000 1.097 6 S CA -0.368 57.816 58.200 -0.028 0.000 1.092 6 S CB 1.317 64.504 63.200 -0.023 0.000 0.988 6 S HN -0.397 7.888 8.310 -0.026 0.010 0.470 7 G N 6.035 114.809 108.800 -0.045 0.000 3.530 7 G HA2 0.271 4.194 3.960 -0.062 0.000 0.269 7 G HA3 0.271 4.189 3.960 -0.071 0.000 0.269 7 G C 0.066 174.937 174.900 -0.047 0.000 1.314 7 G CA -0.519 44.546 45.100 -0.058 0.000 1.441 7 G HN 0.648 8.913 8.290 -0.042 0.000 0.595 8 T N -0.271 114.261 114.554 -0.037 0.000 2.653 8 T HA -0.406 3.927 4.350 -0.027 0.000 0.267 8 T C 0.754 175.435 174.700 -0.032 0.000 1.037 8 T CA 2.168 64.250 62.100 -0.030 0.000 1.159 8 T CB -0.127 68.726 68.868 -0.026 0.000 0.859 8 T HN -0.614 7.496 8.240 -0.035 0.109 0.449 9 G N 0.199 108.976 108.800 -0.038 0.000 2.652 9 G HA2 -0.029 3.911 3.960 -0.033 0.000 0.187 9 G HA3 -0.029 3.911 3.960 -0.033 0.000 0.187 9 G C -1.334 173.537 174.900 -0.048 0.000 1.219 9 G CA -0.220 44.857 45.100 -0.037 0.000 0.667 9 G HN -0.339 7.921 8.290 -0.041 0.006 0.781 10 E N 1.968 122.136 120.200 -0.052 0.000 2.696 10 E HA -0.281 4.032 4.350 -0.060 0.000 0.270 10 E C -0.291 176.260 176.600 -0.083 0.000 0.958 10 E CA 0.260 56.622 56.400 -0.064 0.000 0.964 10 E CB 0.461 30.123 29.700 -0.064 0.000 0.948 10 E HN 0.033 8.365 8.360 -0.047 0.000 0.472 11 K N 4.661 125.009 120.400 -0.086 0.000 2.414 11 K HA -0.087 4.141 4.320 -0.155 0.000 0.272 11 K C -0.987 175.479 176.600 -0.224 0.000 0.993 11 K CA -0.875 55.330 56.287 -0.138 0.000 0.964 11 K CB -0.469 32.005 32.500 -0.043 0.000 0.925 11 K HN 0.235 8.444 8.250 -0.069 0.000 0.487 12 P HA -0.017 4.258 4.420 -0.242 0.000 0.239 12 P C -1.377 175.688 177.300 -0.393 0.000 1.184 12 P CA 0.687 63.515 63.100 -0.453 0.000 0.760 12 P CB 0.313 31.669 31.700 -0.574 0.000 0.884 13 Y N -1.293 119.034 120.300 0.045 0.000 2.402 13 Y HA 0.210 4.801 4.550 0.068 0.000 0.332 13 Y C -1.948 174.005 175.900 0.089 0.000 0.960 13 Y CA -2.397 55.750 58.100 0.080 0.000 1.228 13 Y CB 0.222 38.752 38.460 0.117 0.000 1.120 13 Y HN -0.308 7.664 8.280 -0.336 0.106 0.491 14 E N 3.179 123.496 120.200 0.195 0.000 2.290 14 E HA 0.385 5.024 4.350 0.105 -0.226 0.274 14 E C -1.621 175.058 176.600 0.130 0.000 0.889 14 E CA -2.012 54.456 56.400 0.113 0.000 0.760 14 E CB 3.472 33.184 29.700 0.021 0.000 1.206 14 E HN 0.041 8.513 8.360 0.188 0.000 0.419 15 C N 6.752 126.140 119.300 0.148 0.000 2.633 15 C HA -0.031 4.535 4.460 0.177 0.000 0.415 15 C C 0.494 175.532 174.990 0.079 0.000 1.393 15 C CA 0.687 59.801 59.018 0.160 0.000 1.700 15 C CB 0.931 28.814 27.740 0.238 0.000 2.541 15 C HN 0.793 8.983 8.230 0.128 0.117 0.603 16 K N 6.652 127.083 120.400 0.051 0.000 2.520 16 K HA 0.010 4.339 4.320 0.015 0.000 0.205 16 K C -0.700 175.883 176.600 -0.029 0.000 1.035 16 K CA 1.345 57.640 56.287 0.013 0.000 1.188 16 K CB -0.284 32.223 32.500 0.013 0.000 0.894 16 K HN 0.463 8.751 8.250 0.063 0.000 0.497 17 E N -2.818 117.345 120.200 -0.060 0.000 2.367 17 E HA 0.049 4.317 4.350 -0.138 0.000 0.204 17 E C -0.158 176.400 176.600 -0.070 0.000 0.840 17 E CA 1.199 57.489 56.400 -0.182 0.000 1.051 17 E CB 0.173 29.515 29.700 -0.597 0.000 1.051 17 E HN 0.383 8.633 8.360 -0.004 0.108 0.509 18 C N -3.494 115.844 119.300 0.063 0.000 2.854 18 C HA 0.448 4.971 4.460 0.106 0.000 0.524 18 C C -0.255 174.781 174.990 0.077 0.000 1.332 18 C CA -0.638 58.466 59.018 0.142 0.000 2.553 18 C CB 2.126 30.062 27.740 0.327 0.000 3.360 18 C HN -0.060 8.225 8.230 0.092 0.000 0.541 19 G N 1.704 110.540 108.800 0.059 0.000 2.905 19 G HA2 -0.249 3.823 3.960 -0.006 0.000 0.210 19 G HA3 -0.249 3.706 3.960 -0.007 0.000 0.210 19 G C -1.693 173.162 174.900 -0.074 0.000 0.991 19 G CA -0.306 44.791 45.100 -0.004 0.000 1.210 19 G HN -0.262 8.087 8.290 0.099 0.000 0.602 20 K N 0.275 120.598 120.400 -0.130 0.000 2.541 20 K HA 0.342 4.446 4.320 -0.359 0.000 0.250 20 K C -2.026 174.272 176.600 -0.503 0.000 0.950 20 K CA -1.041 55.016 56.287 -0.383 0.000 0.805 20 K CB 3.075 35.253 32.500 -0.537 0.000 1.166 20 K HN -0.561 7.730 8.250 -0.050 -0.070 0.430 21 A N 6.052 128.542 122.820 -0.550 0.000 2.290 21 A HA 0.745 5.186 4.320 -0.158 -0.216 0.310 21 A C -1.127 176.083 177.584 -0.623 0.000 1.202 21 A CA -1.006 50.804 52.037 -0.379 0.000 0.837 21 A CB 1.248 20.133 19.000 -0.192 0.000 1.139 21 A HN 0.298 8.155 8.150 -0.488 0.000 0.509 22 F N 2.992 122.922 119.950 -0.035 0.000 2.579 22 F HA 0.186 4.651 4.527 -0.104 0.000 0.324 22 F C -0.436 175.445 175.800 0.135 0.000 1.058 22 F CA -1.170 56.803 58.000 -0.045 0.000 0.944 22 F CB 3.119 42.012 39.000 -0.178 0.000 1.245 22 F HN 0.181 8.624 8.300 0.238 0.000 0.477 23 S N -0.569 115.325 115.700 0.323 0.000 2.622 23 S HA -0.049 4.599 4.470 0.297 0.000 0.236 23 S C -0.667 174.111 174.600 0.296 0.000 0.956 23 S CA 0.335 58.705 58.200 0.283 0.000 0.971 23 S CB -0.239 63.068 63.200 0.178 0.000 0.782 23 S HN 0.450 8.954 8.310 0.324 0.000 0.468 24 Q N -1.171 118.801 119.800 0.286 0.000 2.331 24 Q HA 0.258 4.635 4.340 0.063 0.000 0.249 24 Q C -0.254 175.661 176.000 -0.141 0.000 0.913 24 Q CA -0.537 55.319 55.803 0.089 0.000 0.874 24 Q CB 3.500 32.306 28.738 0.114 0.000 1.384 24 Q HN -0.427 7.964 8.270 0.367 0.100 0.427 25 T N 3.859 118.116 114.554 -0.495 0.000 2.685 25 T HA -0.485 3.321 4.350 -0.907 0.000 0.268 25 T C 1.402 175.938 174.700 -0.274 0.000 1.034 25 T CA 4.010 65.731 62.100 -0.632 0.000 1.149 25 T CB -0.444 68.073 68.868 -0.583 0.000 0.860 25 T HN 0.421 8.387 8.240 -0.457 0.000 0.449 26 T N -0.037 114.416 114.554 -0.169 0.000 2.833 26 T HA -0.308 3.975 4.350 -0.111 0.000 0.269 26 T C 1.797 176.439 174.700 -0.096 0.000 1.054 26 T CA 3.411 65.443 62.100 -0.112 0.000 1.135 26 T CB -0.421 68.394 68.868 -0.088 0.000 0.869 26 T HN 0.164 8.299 8.240 -0.160 0.010 0.466 27 H N 3.505 122.444 119.070 -0.219 0.000 2.357 27 H HA -0.252 4.149 4.556 -0.258 0.000 0.301 27 H C 2.039 176.983 175.328 -0.641 0.000 1.082 27 H CA 2.559 58.402 56.048 -0.341 0.000 1.342 27 H CB 0.134 29.756 29.762 -0.233 0.000 1.389 27 H HN -0.234 7.898 8.280 -0.007 0.144 0.511 28 L N 0.071 121.030 121.223 -0.441 0.000 2.017 28 L HA -0.315 3.477 4.340 -0.913 0.000 0.208 28 L C 1.261 178.030 176.870 -0.169 0.000 1.073 28 L CA 3.057 57.642 54.840 -0.424 0.000 0.745 28 L CB -0.335 41.678 42.059 -0.077 0.000 0.894 28 L HN -0.503 7.579 8.230 -0.246 0.000 0.432 29 I N -2.990 117.510 120.570 -0.116 0.000 2.286 29 I HA -0.609 3.547 4.170 -0.024 0.000 0.248 29 I C 2.240 178.329 176.117 -0.047 0.000 1.115 29 I CA 3.600 64.865 61.300 -0.057 0.000 1.392 29 I CB -0.418 37.545 38.000 -0.061 0.000 1.065 29 I HN -0.614 7.512 8.210 -0.140 0.000 0.418 30 Q N -1.911 117.849 119.800 -0.068 0.000 2.046 30 Q HA -0.335 3.978 4.340 -0.045 0.000 0.200 30 Q C 2.726 178.711 176.000 -0.026 0.000 0.975 30 Q CA 2.962 58.737 55.803 -0.047 0.000 0.836 30 Q CB 0.084 28.791 28.738 -0.052 0.000 0.896 30 Q HN -0.445 7.666 8.270 -0.097 0.101 0.428 31 H N 1.852 120.837 119.070 -0.142 0.000 2.353 31 H HA -0.392 4.136 4.556 -0.046 0.000 0.298 31 H C 2.252 177.576 175.328 -0.008 0.000 1.103 31 H CA 3.767 59.758 56.048 -0.095 0.000 1.293 31 H CB 0.018 29.657 29.762 -0.205 0.000 1.372 31 H HN 0.042 8.282 8.280 -0.067 0.000 0.501 32 Q N -2.680 117.126 119.800 0.011 0.000 2.242 32 Q HA -0.443 4.025 4.340 0.213 0.000 0.211 32 Q C 2.444 178.414 176.000 -0.050 0.000 0.992 32 Q CA 3.214 59.049 55.803 0.053 0.000 0.889 32 Q CB -0.790 27.996 28.738 0.079 0.000 0.913 32 Q HN -0.332 7.988 8.270 0.092 0.004 0.422 33 R N -2.344 118.104 120.500 -0.087 0.000 2.119 33 R HA -0.398 3.914 4.340 -0.046 0.000 0.246 33 R C 2.265 178.488 176.300 -0.128 0.000 1.146 33 R CA 3.349 59.400 56.100 -0.082 0.000 0.962 33 R CB -0.205 30.052 30.300 -0.072 0.000 0.863 33 R HN -0.170 7.903 8.270 -0.074 0.152 0.442 34 V N -6.280 113.481 119.914 -0.256 0.000 2.594 34 V HA -0.318 3.686 4.120 -0.193 0.000 0.253 34 V C 1.437 177.348 176.094 -0.305 0.000 1.069 34 V CA 2.992 65.104 62.300 -0.312 0.000 1.082 34 V CB -0.456 31.087 31.823 -0.465 0.000 0.680 34 V HN -0.108 7.788 8.190 -0.320 0.102 0.469 35 H N -2.436 116.538 119.070 -0.160 0.000 2.482 35 H HA 0.059 4.576 4.556 -0.065 0.000 0.286 35 H C 0.770 176.067 175.328 -0.051 0.000 1.017 35 H CA 1.993 57.990 56.048 -0.085 0.000 1.322 35 H CB 0.906 30.629 29.762 -0.064 0.000 1.426 35 H HN -0.071 7.897 8.280 -0.241 0.167 0.546 36 T N -0.563 114.021 114.554 0.050 0.000 3.255 36 T HA 0.085 4.455 4.350 0.034 0.000 0.243 36 T C -0.856 173.842 174.700 -0.004 0.000 1.057 36 T CA -0.899 61.215 62.100 0.025 0.000 1.121 36 T CB -1.024 67.857 68.868 0.020 0.000 1.104 36 T HN -0.430 7.705 8.240 0.015 0.114 0.571 37 G N 1.795 110.587 108.800 -0.012 0.000 4.918 37 G HA2 0.139 4.091 3.960 -0.013 0.000 0.220 37 G HA3 0.139 4.081 3.960 -0.030 0.000 0.220 37 G C -1.122 173.764 174.900 -0.023 0.000 2.090 37 G CA 0.147 45.235 45.100 -0.021 0.000 0.632 37 G HN -0.707 7.517 8.290 -0.007 0.061 0.234 38 E N -0.779 119.414 120.200 -0.011 0.000 2.378 38 E HA 0.296 4.636 4.350 -0.016 0.000 0.265 38 E C -1.326 175.273 176.600 -0.003 0.000 0.932 38 E CA -0.766 55.629 56.400 -0.010 0.000 0.795 38 E CB 2.105 31.802 29.700 -0.006 0.000 1.296 38 E HN -0.320 8.039 8.360 -0.003 0.000 0.438 39 K N 1.775 122.174 120.400 -0.002 0.000 2.360 39 K HA 0.315 4.635 4.320 0.001 0.000 0.235 39 K C -2.267 174.336 176.600 0.004 0.000 1.077 39 K CA -1.956 54.331 56.287 0.000 0.000 1.035 39 K CB -0.159 32.341 32.500 -0.001 0.000 1.623 39 K HN 0.036 8.284 8.250 -0.004 0.000 0.462 40 P HA -0.018 4.408 4.420 0.010 0.000 0.270 40 P C -0.739 176.565 177.300 0.007 0.000 1.242 40 P CA -0.410 62.695 63.100 0.009 0.000 0.768 40 P CB 0.708 32.415 31.700 0.011 0.000 0.820 41 S N 2.979 118.683 115.700 0.007 0.000 2.810 41 S HA -0.298 4.174 4.470 0.004 0.000 0.329 41 S C 1.288 175.891 174.600 0.005 0.000 1.231 41 S CA 1.603 59.806 58.200 0.005 0.000 1.042 41 S CB 0.324 63.528 63.200 0.006 0.000 0.756 41 S HN 0.132 8.446 8.310 0.007 0.000 0.504 42 G N 4.521 113.323 108.800 0.004 0.000 2.417 42 G HA2 -0.149 3.813 3.960 0.003 0.000 0.291 42 G HA3 -0.149 3.814 3.960 0.004 0.000 0.291 42 G C -2.172 172.730 174.900 0.004 0.000 1.094 42 G CA -0.584 44.518 45.100 0.004 0.000 1.146 42 G HN 0.112 8.404 8.290 0.003 0.000 0.519 43 P HA 0.081 4.504 4.420 0.004 0.000 0.268 43 P C -0.265 177.037 177.300 0.003 0.000 1.282 43 P CA -0.280 62.822 63.100 0.003 0.000 0.880 43 P CB 0.128 31.830 31.700 0.002 0.000 0.971 44 S N 4.676 120.378 115.700 0.003 0.000 2.398 44 S HA -0.132 4.340 4.470 0.002 0.000 0.220 44 S C 0.090 174.692 174.600 0.002 0.000 1.046 44 S CA 0.346 58.547 58.200 0.002 0.000 0.953 44 S CB 0.476 63.678 63.200 0.003 0.000 0.856 44 S HN 0.684 8.996 8.310 0.004 0.000 0.506 45 S N 0.281 115.983 115.700 0.003 0.000 2.688 45 S HA 0.135 4.607 4.470 0.002 0.000 0.275 45 S C -0.260 174.341 174.600 0.003 0.000 1.175 45 S CA -0.445 57.756 58.200 0.002 0.000 0.818 45 S CB 1.516 64.718 63.200 0.002 0.000 1.157 45 S HN -0.228 8.084 8.310 0.003 0.000 0.482 46 G N 0.000 108.802 108.800 0.003 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 46 G CA 0.000 45.102 45.100 0.003 0.000 0.502 46 G HN 0.000 8.291 8.290 0.002 0.000 0.925