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 1y47_1_B DATA FIRST_RESID 1 DATA SEQUENCE DYLRELYKLE QQAMKLYREA SERVGDPVLA KILEDEEKHI EWLETI 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.181 176.300 -0.199 0.000 2.045 1 D CA 0.000 53.905 54.000 -0.159 0.000 0.868 1 D CB 0.000 40.769 40.800 -0.052 0.000 0.688 2 Y N 0.135 120.464 120.300 0.048 0.000 2.517 2 Y HA 0.376 4.926 4.550 -0.001 0.000 0.281 2 Y C 2.045 177.995 175.900 0.083 0.000 1.125 2 Y CA 0.248 58.380 58.100 0.053 0.000 1.283 2 Y CB -0.079 38.405 38.460 0.040 0.000 1.042 2 Y HN 0.181 nan 8.280 nan 0.000 0.547 3 L N -0.614 120.744 121.223 0.224 0.000 2.046 3 L HA -0.285 4.055 4.340 -0.001 0.000 0.208 3 L C 2.331 179.397 176.870 0.327 0.000 1.077 3 L CA 1.370 56.368 54.840 0.262 0.000 0.747 3 L CB -0.164 42.051 42.059 0.260 0.000 0.896 3 L HN 0.110 nan 8.230 nan 0.000 0.432 4 R N -0.214 120.398 120.500 0.185 0.000 2.083 4 R HA -0.168 4.172 4.340 -0.001 0.000 0.237 4 R C 2.207 178.601 176.300 0.157 0.000 1.137 4 R CA 1.331 57.504 56.100 0.122 0.000 0.951 4 R CB -0.276 30.037 30.300 0.022 0.000 0.851 4 R HN 0.287 nan 8.270 nan 0.000 0.434 5 E N 0.044 120.336 120.200 0.152 0.000 2.150 5 E HA -0.139 4.210 4.350 -0.001 0.000 0.193 5 E C 1.882 178.578 176.600 0.160 0.000 0.985 5 E CA 0.765 57.255 56.400 0.149 0.000 0.814 5 E CB -0.084 29.724 29.700 0.179 0.000 0.752 5 E HN 0.159 nan 8.360 nan 0.000 0.466 6 L N -0.127 121.207 121.223 0.185 0.000 2.056 6 L HA -0.161 4.179 4.340 -0.001 0.000 0.207 6 L C 2.165 179.112 176.870 0.128 0.000 1.078 6 L CA 1.518 56.434 54.840 0.127 0.000 0.749 6 L CB -1.003 41.109 42.059 0.088 0.000 0.901 6 L HN 0.139 nan 8.230 nan 0.000 0.433 7 Y N -0.169 120.166 120.300 0.059 0.000 2.242 7 Y HA -0.249 4.301 4.550 -0.001 0.000 0.291 7 Y C 2.609 178.534 175.900 0.043 0.000 1.137 7 Y CA 1.707 59.836 58.100 0.049 0.000 1.181 7 Y CB -0.314 38.171 38.460 0.041 0.000 0.989 7 Y HN 0.167 nan 8.280 nan 0.000 0.527 8 K N 0.653 121.179 120.400 0.209 0.000 2.009 8 K HA -0.224 4.095 4.320 -0.001 0.000 0.210 8 K C 2.157 178.816 176.600 0.098 0.000 1.049 8 K CA 1.636 57.997 56.287 0.125 0.000 0.929 8 K CB -0.616 31.940 32.500 0.094 0.000 0.714 8 K HN 0.359 nan 8.250 nan 0.000 0.440 9 L N 1.229 122.507 121.223 0.093 0.000 2.012 9 L HA -0.205 4.135 4.340 -0.001 0.000 0.210 9 L C 2.329 179.243 176.870 0.073 0.000 1.073 9 L CA 1.529 56.412 54.840 0.072 0.000 0.748 9 L CB -0.298 41.800 42.059 0.066 0.000 0.891 9 L HN 0.306 nan 8.230 nan 0.000 0.431 10 E N -0.452 119.792 120.200 0.074 0.000 2.209 10 E HA -0.309 4.041 4.350 -0.001 0.000 0.196 10 E C 1.973 178.613 176.600 0.067 0.000 0.993 10 E CA 1.205 57.644 56.400 0.064 0.000 0.819 10 E CB -0.140 29.575 29.700 0.025 0.000 0.745 10 E HN 0.624 nan 8.360 nan 0.000 0.477 11 Q N 0.383 120.232 119.800 0.080 0.000 2.123 11 Q HA -0.123 4.217 4.340 -0.001 0.000 0.199 11 Q C 2.205 178.240 176.000 0.057 0.000 0.966 11 Q CA 1.114 56.961 55.803 0.074 0.000 0.845 11 Q CB 0.107 28.897 28.738 0.087 0.000 0.907 11 Q HN 0.224 nan 8.270 nan 0.000 0.439 12 Q N -0.892 118.940 119.800 0.053 0.000 2.245 12 Q HA -0.088 4.252 4.340 -0.001 0.000 0.201 12 Q C 1.828 177.851 176.000 0.038 0.000 0.955 12 Q CA 0.846 56.670 55.803 0.034 0.000 0.870 12 Q CB 0.009 28.761 28.738 0.023 0.000 0.945 12 Q HN 0.451 nan 8.270 nan 0.000 0.461 13 A N 0.955 123.819 122.820 0.072 0.000 1.877 13 A HA -0.213 4.107 4.320 -0.001 0.000 0.216 13 A C 2.052 179.756 177.584 0.201 0.000 1.186 13 A CA 1.472 53.597 52.037 0.147 0.000 0.620 13 A CB -0.480 18.631 19.000 0.185 0.000 0.822 13 A HN 0.349 nan 8.150 nan 0.000 0.443 14 M N -0.440 119.230 119.600 0.117 0.000 2.073 14 M HA -0.187 4.293 4.480 -0.001 0.000 0.258 14 M C 2.125 178.478 176.300 0.089 0.000 1.070 14 M CA 2.288 57.641 55.300 0.088 0.000 1.103 14 M CB -1.153 31.471 32.600 0.040 0.000 1.321 14 M HN 0.500 nan 8.290 nan 0.000 0.405 15 K N 1.218 121.652 120.400 0.056 0.000 1.971 15 K HA -0.170 4.150 4.320 -0.001 0.000 0.221 15 K C 1.808 178.416 176.600 0.014 0.000 1.050 15 K CA 1.805 58.110 56.287 0.030 0.000 0.967 15 K CB -1.031 31.479 32.500 0.016 0.000 0.733 15 K HN 0.109 nan 8.250 nan 0.000 0.445 16 L N 0.055 121.261 121.223 -0.028 0.000 2.081 16 L HA -0.176 4.164 4.340 -0.001 0.000 0.212 16 L C 2.393 179.188 176.870 -0.126 0.000 1.080 16 L CA 1.785 56.560 54.840 -0.107 0.000 0.754 16 L CB -0.714 41.225 42.059 -0.199 0.000 0.893 16 L HN 0.343 nan 8.230 nan 0.000 0.433 17 Y N -1.298 118.993 120.300 -0.015 0.000 2.206 17 Y HA -0.159 4.390 4.550 -0.000 0.000 0.292 17 Y C 2.756 178.644 175.900 -0.020 0.000 1.123 17 Y CA 0.920 59.008 58.100 -0.020 0.000 1.142 17 Y CB -0.124 38.318 38.460 -0.031 0.000 1.006 17 Y HN -0.006 nan 8.280 nan 0.000 0.518 18 R N 0.888 121.475 120.500 0.145 0.000 2.211 18 R HA -0.211 4.128 4.340 -0.001 0.000 0.240 18 R C 1.507 177.835 176.300 0.047 0.000 1.144 18 R CA 1.912 58.056 56.100 0.073 0.000 0.992 18 R CB -0.091 30.237 30.300 0.046 0.000 0.869 18 R HN 0.632 nan 8.270 nan 0.000 0.462 19 E N -2.437 117.785 120.200 0.036 0.000 2.514 19 E HA 0.115 4.465 4.350 -0.001 0.000 0.215 19 E C 1.166 177.773 176.600 0.011 0.000 0.946 19 E CA 0.377 56.787 56.400 0.016 0.000 1.038 19 E CB 0.331 30.033 29.700 0.004 0.000 1.069 19 E HN 0.206 nan 8.360 nan 0.000 0.503 20 A N 1.291 124.119 122.820 0.012 0.000 2.206 20 A HA 0.020 4.339 4.320 -0.001 0.000 0.211 20 A C 2.200 179.805 177.584 0.036 0.000 1.158 20 A CA 1.105 53.144 52.037 0.003 0.000 0.761 20 A CB -0.248 18.732 19.000 -0.032 0.000 0.801 20 A HN 0.258 nan 8.150 nan 0.000 0.473 21 S N -0.566 115.165 115.700 0.051 0.000 2.439 21 S HA -0.045 4.424 4.470 -0.001 0.000 0.224 21 S C 1.654 176.269 174.600 0.025 0.000 1.029 21 S CA 0.923 59.151 58.200 0.046 0.000 0.946 21 S CB -0.225 63.006 63.200 0.052 0.000 0.797 21 S HN 0.642 nan 8.310 nan 0.000 0.504 22 E N 0.763 120.975 120.200 0.019 0.000 2.110 22 E HA -0.109 4.241 4.350 -0.001 0.000 0.193 22 E C 2.301 178.906 176.600 0.008 0.000 0.988 22 E CA 0.919 57.326 56.400 0.011 0.000 0.804 22 E CB 0.073 29.777 29.700 0.008 0.000 0.745 22 E HN 0.423 nan 8.360 nan 0.000 0.458 23 R N 0.347 120.852 120.500 0.008 0.000 1.991 23 R HA 0.045 4.385 4.340 -0.001 0.000 0.205 23 R C 2.490 178.794 176.300 0.008 0.000 1.356 23 R CA 0.643 56.746 56.100 0.005 0.000 1.066 23 R CB -1.231 29.069 30.300 0.001 0.000 0.854 23 R HN 0.029 nan 8.270 nan 0.000 0.487 24 V N 1.278 121.198 119.914 0.010 0.000 2.370 24 V HA -0.170 3.950 4.120 -0.001 0.000 0.252 24 V C 1.684 177.787 176.094 0.014 0.000 1.068 24 V CA 2.031 64.338 62.300 0.012 0.000 1.061 24 V CB -1.499 30.335 31.823 0.017 0.000 0.656 24 V HN 0.866 nan 8.190 nan 0.000 0.455 25 G N 0.619 109.429 108.800 0.017 0.000 2.269 25 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.277 25 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.277 25 G C 0.120 175.028 174.900 0.013 0.000 1.008 25 G CA 0.677 45.786 45.100 0.014 0.000 0.774 25 G HN 0.598 nan 8.290 nan 0.000 0.511 26 D N 0.450 120.861 120.400 0.018 0.000 2.390 26 D HA 0.199 4.839 4.640 -0.001 0.000 0.249 26 D C 0.092 176.398 176.300 0.009 0.000 1.144 26 D CA -1.347 52.661 54.000 0.015 0.000 0.880 26 D CB 1.220 42.033 40.800 0.021 0.000 1.182 26 D HN 0.182 nan 8.370 nan 0.000 0.451 27 P HA -0.138 nan 4.420 nan 0.000 0.224 27 P C 1.425 178.714 177.300 -0.019 0.000 1.142 27 P CA 0.469 63.563 63.100 -0.009 0.000 0.778 27 P CB 0.438 32.133 31.700 -0.009 0.000 0.764 28 V N 0.006 119.913 119.914 -0.012 0.000 2.346 28 V HA -0.185 3.934 4.120 -0.001 0.000 0.244 28 V C 2.629 178.693 176.094 -0.050 0.000 1.037 28 V CA 1.226 63.510 62.300 -0.026 0.000 1.029 28 V CB -1.185 30.634 31.823 -0.006 0.000 0.663 28 V HN -0.021 nan 8.190 nan 0.000 0.454 29 L N 0.869 122.088 121.223 -0.006 0.000 2.064 29 L HA -0.253 4.087 4.340 -0.001 0.000 0.216 29 L C 2.593 179.403 176.870 -0.100 0.000 1.077 29 L CA 2.530 57.376 54.840 0.009 0.000 0.766 29 L CB -1.740 40.389 42.059 0.118 0.000 0.890 29 L HN 0.377 nan 8.230 nan 0.000 0.435 30 A N -1.602 121.179 122.820 -0.066 0.000 1.968 30 A HA -0.127 4.192 4.320 -0.001 0.000 0.217 30 A C 2.274 179.779 177.584 -0.132 0.000 1.169 30 A CA 0.975 52.962 52.037 -0.084 0.000 0.638 30 A CB -0.245 18.726 19.000 -0.048 0.000 0.812 30 A HN 0.223 nan 8.150 nan 0.000 0.446 31 K N 0.159 120.481 120.400 -0.129 0.000 2.057 31 K HA -0.011 4.309 4.320 -0.001 0.000 0.206 31 K C 1.772 178.243 176.600 -0.216 0.000 1.050 31 K CA 1.226 57.429 56.287 -0.139 0.000 0.935 31 K CB -0.561 31.879 32.500 -0.101 0.000 0.715 31 K HN 0.627 nan 8.250 nan 0.000 0.439 32 I N 1.054 121.441 120.570 -0.305 0.000 2.202 32 I HA -0.237 3.933 4.170 -0.001 0.000 0.242 32 I C 2.336 178.139 176.117 -0.523 0.000 1.091 32 I CA 0.612 61.631 61.300 -0.470 0.000 1.368 32 I CB -0.292 37.244 38.000 -0.773 0.000 1.058 32 I HN 0.065 nan 8.210 nan 0.000 0.410 33 L N 1.244 122.173 121.223 -0.490 0.000 2.129 33 L HA -0.243 4.097 4.340 -0.001 0.000 0.212 33 L C 2.329 179.044 176.870 -0.258 0.000 1.087 33 L CA 2.061 56.709 54.840 -0.319 0.000 0.757 33 L CB -0.765 41.196 42.059 -0.164 0.000 0.896 33 L HN 0.376 nan 8.230 nan 0.000 0.434 34 E N -0.619 119.435 120.200 -0.244 0.000 2.106 34 E HA -0.217 4.132 4.350 -0.001 0.000 0.192 34 E C 1.678 178.088 176.600 -0.316 0.000 0.984 34 E CA 1.171 57.439 56.400 -0.220 0.000 0.806 34 E CB 0.129 29.728 29.700 -0.168 0.000 0.750 34 E HN 0.476 nan 8.360 nan 0.000 0.458 35 D N 0.460 120.623 120.400 -0.395 0.000 2.144 35 D HA -0.139 4.500 4.640 -0.001 0.000 0.200 35 D C 1.814 177.505 176.300 -1.015 0.000 0.978 35 D CA 0.794 54.425 54.000 -0.616 0.000 0.833 35 D CB 0.013 40.510 40.800 -0.506 0.000 0.961 35 D HN 0.141 nan 8.370 nan 0.000 0.470 36 E N 0.882 120.675 120.200 -0.678 0.000 2.072 36 E HA -0.151 4.199 4.350 -0.001 0.000 0.191 36 E C 2.011 178.387 176.600 -0.372 0.000 0.985 36 E CA 0.630 56.730 56.400 -0.500 0.000 0.801 36 E CB -0.350 29.224 29.700 -0.209 0.000 0.750 36 E HN 0.513 nan 8.360 nan 0.000 0.452 37 E N 1.224 121.237 120.200 -0.311 0.000 2.038 37 E HA -0.223 4.127 4.350 -0.001 0.000 0.195 37 E C 2.124 178.547 176.600 -0.294 0.000 1.000 37 E CA 1.500 57.767 56.400 -0.222 0.000 0.803 37 E CB -0.177 29.418 29.700 -0.176 0.000 0.750 37 E HN 0.108 nan 8.360 nan 0.000 0.448 38 K N 0.511 120.646 120.400 -0.441 0.000 2.103 38 K HA -0.220 4.100 4.320 -0.001 0.000 0.207 38 K C 1.854 177.977 176.600 -0.794 0.000 1.048 38 K CA 1.712 57.626 56.287 -0.622 0.000 0.930 38 K CB -0.123 31.945 32.500 -0.720 0.000 0.716 38 K HN 0.342 nan 8.250 nan 0.000 0.444 39 H N -0.406 118.275 119.070 -0.649 0.000 2.389 39 H HA -0.071 4.484 4.556 -0.001 0.000 0.299 39 H C 2.005 177.153 175.328 -0.299 0.000 1.081 39 H CA 0.834 56.595 56.048 -0.478 0.000 1.345 39 H CB 0.156 29.740 29.762 -0.296 0.000 1.393 39 H HN 0.132 nan 8.280 nan 0.000 0.520 40 I N 1.346 121.832 120.570 -0.139 0.000 2.208 40 I HA -0.255 3.914 4.170 -0.001 0.000 0.245 40 I C 2.544 178.602 176.117 -0.099 0.000 1.097 40 I CA 1.362 62.568 61.300 -0.157 0.000 1.363 40 I CB -0.873 37.088 38.000 -0.064 0.000 1.051 40 I HN 0.454 nan 8.210 nan 0.000 0.413 41 E N 0.149 120.307 120.200 -0.071 0.000 2.085 41 E HA -0.255 4.094 4.350 -0.001 0.000 0.194 41 E C 2.176 178.892 176.600 0.193 0.000 0.994 41 E CA 1.518 57.941 56.400 0.039 0.000 0.801 41 E CB -0.097 29.604 29.700 0.001 0.000 0.743 41 E HN 0.434 nan 8.360 nan 0.000 0.453 42 W N 0.711 122.005 121.300 -0.009 0.000 2.518 42 W HA 0.062 4.722 4.660 0.000 0.000 0.273 42 W C 2.145 178.634 176.519 -0.050 0.000 1.247 42 W CA 0.104 57.440 57.345 -0.017 0.000 1.288 42 W CB -0.791 28.663 29.460 -0.009 0.000 1.107 42 W HN 0.144 nan 8.180 nan 0.000 0.586 43 L N 0.363 121.637 121.223 0.085 0.000 2.191 43 L HA -0.179 4.161 4.340 -0.001 0.000 0.212 43 L C 1.809 178.702 176.870 0.037 0.000 1.103 43 L CA 1.343 56.135 54.840 -0.080 0.000 0.769 43 L CB -0.658 41.084 42.059 -0.529 0.000 0.908 43 L HN 0.027 nan 8.230 nan 0.000 0.438 44 E N -0.872 119.394 120.200 0.110 0.000 2.516 44 E HA -0.090 4.260 4.350 -0.001 0.000 0.199 44 E C 1.274 177.957 176.600 0.140 0.000 1.069 44 E CA 0.811 57.328 56.400 0.195 0.000 0.876 44 E CB 0.041 29.854 29.700 0.188 0.000 0.843 44 E HN 0.415 nan 8.360 nan 0.000 0.530 45 T N 0.444 115.068 114.554 0.116 0.000 3.069 45 T HA 0.195 4.544 4.350 -0.001 0.000 0.252 45 T C 0.849 175.584 174.700 0.058 0.000 1.053 45 T CA -0.033 62.112 62.100 0.075 0.000 0.964 45 T CB 0.286 69.182 68.868 0.047 0.000 1.005 45 T HN 0.012 nan 8.240 nan 0.000 0.532 46 I N 0.000 120.617 120.570 0.078 0.000 2.984 46 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 46 I CA 0.000 61.340 61.300 0.067 0.000 1.566 46 I CB 0.000 38.044 38.000 0.074 0.000 1.214 46 I HN 0.000 nan 8.210 nan 0.000 0.494