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 1m8o_1_B DATA FIRST_RESID 21 DATA SEQUENCE KLLITIHDRK EFAKFEEERA RAKWDTANNP LYKEATSTFT NITYRGT 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 21 K HA 0.000 4.331 4.320 0.018 0.000 0.191 21 K C 0.000 176.614 176.600 0.023 0.000 0.988 21 K CA 0.000 56.298 56.287 0.018 0.000 0.838 21 K CB 0.000 32.511 32.500 0.018 0.000 1.064 22 L N -0.050 121.188 121.223 0.024 0.000 2.418 22 L HA 0.022 4.379 4.340 0.028 0.000 0.218 22 L C 1.332 178.229 176.870 0.045 0.000 1.125 22 L CA 1.500 56.357 54.840 0.030 0.000 0.835 22 L CB -0.552 41.522 42.059 0.024 0.000 0.953 22 L HN 0.096 8.339 8.230 0.020 0.000 0.454 23 L N -2.769 118.480 121.223 0.044 0.000 2.357 23 L HA -0.284 4.089 4.340 0.055 0.000 0.220 23 L C 0.593 177.531 176.870 0.114 0.000 1.123 23 L CA 2.388 57.265 54.840 0.061 0.000 0.782 23 L CB -1.218 40.866 42.059 0.041 0.000 0.910 23 L HN 0.133 8.348 8.230 0.033 0.035 0.442 24 I N -7.836 112.788 120.570 0.090 0.000 2.685 24 I HA -0.025 4.228 4.170 0.139 0.000 0.251 24 I C 1.333 177.490 176.117 0.066 0.000 1.102 24 I CA 1.990 63.344 61.300 0.090 0.000 1.442 24 I CB 0.534 38.563 38.000 0.050 0.000 1.194 24 I HN -0.779 7.385 8.210 0.062 0.084 0.448 25 T N 1.578 116.161 114.554 0.049 0.000 2.746 25 T HA -0.347 4.017 4.350 0.024 0.000 0.267 25 T C 1.957 176.689 174.700 0.053 0.000 1.039 25 T CA 3.912 66.033 62.100 0.036 0.000 1.142 25 T CB 0.007 68.891 68.868 0.027 0.000 0.866 25 T HN -0.351 7.916 8.240 0.045 0.000 0.444 26 I N -1.567 119.045 120.570 0.070 0.000 2.439 26 I HA -0.229 3.979 4.170 0.064 0.000 0.251 26 I C 1.105 177.307 176.117 0.142 0.000 1.139 26 I CA 3.117 64.466 61.300 0.081 0.000 1.438 26 I CB -0.397 37.641 38.000 0.064 0.000 1.085 26 I HN 0.256 8.391 8.210 0.067 0.114 0.427 27 H N -1.086 117.999 119.070 0.025 0.000 2.548 27 H HA -0.096 4.478 4.556 0.030 0.000 0.268 27 H C 0.135 175.487 175.328 0.039 0.000 0.975 27 H CA 1.895 57.960 56.048 0.029 0.000 1.195 27 H CB 0.238 30.014 29.762 0.023 0.000 1.397 27 H HN -0.356 7.922 8.280 0.194 0.119 0.572 28 D N -2.493 117.902 120.400 -0.009 0.000 2.277 28 D HA -0.034 4.495 4.640 -0.185 0.000 0.209 28 D C 1.858 178.171 176.300 0.022 0.000 0.970 28 D CA 1.520 55.477 54.000 -0.072 0.000 0.874 28 D CB 0.975 41.748 40.800 -0.044 0.000 0.982 28 D HN -0.060 8.095 8.370 0.057 0.249 0.504 29 R N 0.089 120.623 120.500 0.056 0.000 2.241 29 R HA -0.255 4.130 4.340 0.074 0.000 0.224 29 R C 1.781 178.153 176.300 0.119 0.000 1.101 29 R CA 2.689 58.835 56.100 0.077 0.000 0.995 29 R CB -0.300 30.034 30.300 0.056 0.000 0.870 29 R HN 0.007 8.312 8.270 0.058 0.000 0.463 30 K N -0.633 119.842 120.400 0.126 0.000 2.365 30 K HA -0.189 4.221 4.320 0.151 0.000 0.199 30 K C 1.944 178.643 176.600 0.164 0.000 1.045 30 K CA 2.164 58.542 56.287 0.152 0.000 0.962 30 K CB -0.344 32.267 32.500 0.185 0.000 0.759 30 K HN -0.085 8.178 8.250 0.115 0.056 0.469 31 E N 0.030 120.315 120.200 0.142 0.000 2.147 31 E HA -0.378 4.056 4.350 0.141 0.000 0.199 31 E C 1.387 178.158 176.600 0.285 0.000 1.005 31 E CA 2.857 59.365 56.400 0.180 0.000 0.810 31 E CB -0.892 28.898 29.700 0.151 0.000 0.736 31 E HN 0.207 8.450 8.360 0.101 0.177 0.460 32 F N -0.060 119.975 119.950 0.142 0.000 2.558 32 F HA -0.159 4.499 4.527 0.218 0.000 0.298 32 F C 0.534 176.420 175.800 0.144 0.000 1.119 32 F CA 1.163 59.250 58.000 0.144 0.000 1.451 32 F CB 0.215 39.242 39.000 0.044 0.000 1.091 32 F HN -0.836 7.656 8.300 0.346 0.015 0.563 33 A N 0.224 123.227 122.820 0.305 0.000 1.859 33 A HA -0.380 4.074 4.320 0.223 0.000 0.218 33 A C 1.463 179.134 177.584 0.144 0.000 1.209 33 A CA 3.056 55.216 52.037 0.205 0.000 0.639 33 A CB -0.872 18.212 19.000 0.140 0.000 0.835 33 A HN 0.196 8.314 8.150 0.276 0.198 0.450 34 K N -2.455 117.993 120.400 0.080 0.000 2.186 34 K HA -0.102 4.228 4.320 0.017 0.000 0.202 34 K C 1.880 178.453 176.600 -0.044 0.000 1.052 34 K CA 1.623 57.910 56.287 0.000 0.000 0.965 34 K CB 0.312 32.778 32.500 -0.057 0.000 0.746 34 K HN -0.375 7.925 8.250 0.085 0.000 0.457 35 F N 0.354 120.206 119.950 -0.163 0.000 2.271 35 F HA -0.351 4.044 4.527 -0.221 0.000 0.302 35 F C 1.198 176.821 175.800 -0.294 0.000 1.063 35 F CA 2.908 60.727 58.000 -0.301 0.000 1.362 35 F CB -0.242 38.421 39.000 -0.563 0.000 1.060 35 F HN -0.543 7.803 8.300 0.077 0.000 0.521 36 E N -1.701 118.506 120.200 0.011 0.000 2.273 36 E HA -0.422 3.981 4.350 0.089 0.000 0.198 36 E C 2.429 179.056 176.600 0.044 0.000 1.002 36 E CA 2.845 59.288 56.400 0.073 0.000 0.828 36 E CB -0.868 28.920 29.700 0.147 0.000 0.747 36 E HN -0.412 7.908 8.360 0.049 0.069 0.491 37 E N -0.750 119.452 120.200 0.002 0.000 2.075 37 E HA -0.075 4.279 4.350 0.007 0.000 0.190 37 E C 1.991 178.578 176.600 -0.022 0.000 0.969 37 E CA 2.042 58.434 56.400 -0.013 0.000 0.815 37 E CB -0.150 29.525 29.700 -0.042 0.000 0.776 37 E HN 0.495 8.673 8.360 -0.022 0.169 0.457 38 E N 0.830 120.999 120.200 -0.051 0.000 2.048 38 E HA -0.485 3.822 4.350 -0.071 0.000 0.202 38 E C 1.994 178.613 176.600 0.032 0.000 1.021 38 E CA 3.730 60.110 56.400 -0.034 0.000 0.825 38 E CB -0.194 29.473 29.700 -0.055 0.000 0.756 38 E HN -0.502 7.800 8.360 -0.096 0.000 0.454 39 R N -1.376 119.167 120.500 0.072 0.000 2.122 39 R HA -0.381 3.985 4.340 0.042 0.000 0.236 39 R C 1.674 177.996 176.300 0.036 0.000 1.129 39 R CA 3.115 59.243 56.100 0.047 0.000 0.925 39 R CB -0.173 30.153 30.300 0.043 0.000 0.850 39 R HN -0.387 7.948 8.270 0.109 0.000 0.431 40 A N -3.218 119.625 122.820 0.038 0.000 1.986 40 A HA -0.250 4.095 4.320 0.043 0.000 0.220 40 A C 1.628 179.225 177.584 0.022 0.000 1.171 40 A CA 2.572 54.630 52.037 0.035 0.000 0.640 40 A CB -0.331 18.690 19.000 0.035 0.000 0.811 40 A HN -0.638 7.538 8.150 0.043 0.000 0.451 41 R N -2.013 118.490 120.500 0.004 0.000 2.062 41 R HA -0.264 4.072 4.340 -0.006 0.000 0.226 41 R C 1.110 177.392 176.300 -0.029 0.000 1.125 41 R CA 1.491 57.582 56.100 -0.015 0.000 0.966 41 R CB 1.013 31.291 30.300 -0.037 0.000 0.861 41 R HN -0.020 8.008 8.270 0.004 0.244 0.433 42 A N -0.456 122.345 122.820 -0.032 0.000 5.835 42 A HA -0.344 3.941 4.320 -0.059 0.000 0.405 42 A C -0.836 176.655 177.584 -0.155 0.000 1.759 42 A CA 1.724 53.722 52.037 -0.064 0.000 1.132 42 A CB -1.162 17.825 19.000 -0.021 0.000 1.382 42 A HN 0.364 8.376 8.150 -0.014 0.130 0.498 43 K N -0.328 119.909 120.400 -0.271 0.000 2.118 43 K HA -0.089 3.917 4.320 -0.523 0.000 0.204 43 K C 1.309 177.636 176.600 -0.455 0.000 1.049 43 K CA 1.465 57.389 56.287 -0.605 0.000 1.016 43 K CB 0.155 31.870 32.500 -1.307 0.000 1.204 43 K HN 0.034 8.156 8.250 -0.214 0.000 0.456 44 W N -0.124 121.179 121.300 0.005 0.000 3.435 44 W HA -0.006 4.656 4.660 0.002 0.000 0.303 44 W C -0.461 176.060 176.519 0.004 0.000 1.297 44 W CA -0.623 56.724 57.345 0.003 0.000 1.638 44 W CB -1.974 27.488 29.460 0.003 0.000 1.015 44 W HN -0.061 7.678 8.180 -0.734 0.000 0.760 45 D N -2.408 118.063 120.400 0.118 0.000 3.039 45 D HA -0.395 4.568 4.640 0.050 -0.293 0.222 45 D C 0.258 176.634 176.300 0.127 0.000 1.179 45 D CA 1.598 55.653 54.000 0.092 0.000 0.880 45 D CB -1.221 39.625 40.800 0.077 0.000 1.115 45 D HN -0.589 7.632 8.370 0.010 0.155 0.416 46 T N -9.798 104.875 114.554 0.199 0.000 6.355 46 T HA -0.350 4.139 4.350 0.233 0.000 0.325 46 T C -1.307 173.463 174.700 0.117 0.000 1.258 46 T CA 1.523 63.728 62.100 0.175 0.000 2.332 46 T CB -0.912 68.027 68.868 0.119 0.000 2.396 46 T HN -0.024 8.327 8.240 0.270 0.051 1.078 47 A N -0.054 122.837 122.820 0.118 0.000 2.741 47 A HA 0.067 4.417 4.320 0.050 0.000 0.298 47 A C -1.555 176.073 177.584 0.073 0.000 1.153 47 A CA -0.313 51.766 52.037 0.070 0.000 0.816 47 A CB 1.091 20.122 19.000 0.052 0.000 1.396 47 A HN -0.504 7.647 8.150 0.155 0.092 0.407 48 N N 8.322 127.058 118.700 0.059 0.000 3.243 48 N HA -0.106 4.685 4.740 0.085 0.000 0.310 48 N C -0.551 174.975 175.510 0.028 0.000 1.313 48 N CA -0.103 52.980 53.050 0.054 0.000 1.204 48 N CB -1.262 37.240 38.487 0.025 0.000 1.483 48 N HN 0.330 8.734 8.380 0.039 0.000 0.553 49 N N -0.726 117.991 118.700 0.029 0.000 2.666 49 N HA -0.264 4.486 4.740 0.016 0.000 0.274 49 N C -1.492 174.019 175.510 0.002 0.000 1.043 49 N CA 0.248 53.308 53.050 0.017 0.000 0.782 49 N CB -1.436 37.064 38.487 0.021 0.000 0.912 49 N HN -0.131 8.184 8.380 0.038 0.089 0.556 50 P HA -0.126 4.274 4.420 -0.033 0.000 0.220 50 P C 0.610 177.886 177.300 -0.039 0.000 1.148 50 P CA 1.043 64.120 63.100 -0.039 0.000 0.803 50 P CB 0.424 32.084 31.700 -0.067 0.000 0.782 51 L N -6.559 114.651 121.223 -0.022 0.000 3.542 51 L HA -0.589 3.756 4.340 0.009 0.000 0.053 51 L C 1.484 178.358 176.870 0.007 0.000 4.355 51 L CA 2.306 57.147 54.840 0.002 0.000 0.629 51 L CB -1.584 40.486 42.059 0.019 0.000 3.504 51 L HN -0.375 7.819 8.230 -0.017 0.026 0.781 52 Y N -3.279 117.032 120.300 0.017 0.000 2.865 52 Y HA -0.477 4.082 4.550 0.014 0.000 0.480 52 Y C -0.476 175.439 175.900 0.025 0.000 1.252 52 Y CA 2.133 60.244 58.100 0.018 0.000 2.596 52 Y CB -0.205 38.264 38.460 0.016 0.000 0.917 52 Y HN 0.419 8.698 8.280 0.032 0.020 0.522 53 K N -1.684 118.795 120.400 0.131 0.000 3.506 53 K HA 0.035 4.407 4.320 0.087 0.000 0.154 53 K C -1.743 174.904 176.600 0.078 0.000 0.966 53 K CA -0.007 56.338 56.287 0.095 0.000 0.896 53 K CB 0.438 32.991 32.500 0.089 0.000 0.679 53 K HN -0.336 7.836 8.250 0.090 0.132 0.422 54 E N 1.074 121.311 120.200 0.062 0.000 2.166 54 E HA -0.090 4.298 4.350 0.064 0.000 0.192 54 E C 0.602 177.232 176.600 0.049 0.000 0.967 54 E CA 1.972 58.405 56.400 0.055 0.000 0.840 54 E CB -0.113 29.611 29.700 0.040 0.000 0.795 54 E HN 0.271 8.666 8.360 0.058 0.000 0.470 55 A N 0.018 122.863 122.820 0.042 0.000 1.836 55 A HA -0.147 4.189 4.320 0.027 0.000 0.215 55 A C 0.580 178.183 177.584 0.031 0.000 1.214 55 A CA 2.183 54.238 52.037 0.031 0.000 0.636 55 A CB -1.031 17.985 19.000 0.027 0.000 0.847 55 A HN -0.214 7.961 8.150 0.043 0.000 0.451 56 T N -3.444 111.129 114.554 0.032 0.000 4.216 56 T HA -0.217 4.137 4.350 0.007 0.000 0.221 56 T C -0.046 174.677 174.700 0.039 0.000 0.939 56 T CA 0.166 62.280 62.100 0.023 0.000 1.218 56 T CB -2.039 66.844 68.868 0.024 0.000 1.266 56 T HN -0.222 8.040 8.240 0.036 0.000 0.917 57 S N 2.507 118.228 115.700 0.036 0.000 2.465 57 S HA -0.314 4.234 4.470 0.129 0.000 0.241 57 S C 0.337 174.946 174.600 0.016 0.000 1.000 57 S CA 2.507 60.751 58.200 0.072 0.000 0.964 57 S CB 0.053 63.284 63.200 0.052 0.000 0.763 57 S HN 0.330 8.613 8.310 0.023 0.040 0.512 58 T N 4.937 119.436 114.554 -0.091 0.000 3.182 58 T HA -0.012 4.027 4.350 -0.519 0.000 0.274 58 T C 0.126 174.662 174.700 -0.272 0.000 0.997 58 T CA 0.031 61.953 62.100 -0.296 0.000 1.082 58 T CB -0.821 67.925 68.868 -0.204 0.000 1.005 58 T HN -0.131 8.013 8.240 -0.052 0.065 0.688 59 F N 5.916 125.858 119.950 -0.013 0.000 2.743 59 F HA 0.124 4.647 4.527 -0.005 0.000 0.298 59 F C -0.747 175.031 175.800 -0.037 0.000 1.287 59 F CA -2.160 55.831 58.000 -0.015 0.000 1.436 59 F CB -2.602 36.392 39.000 -0.009 0.000 1.099 59 F HN -0.171 7.498 8.300 -1.052 0.000 0.516 60 T N 0.599 115.031 114.554 -0.204 0.000 0.541 60 T HA -0.438 3.811 4.350 -0.168 0.000 0.774 60 T C -0.087 174.515 174.700 -0.162 0.000 0.992 60 T CA 0.885 62.896 62.100 -0.148 0.000 4.077 60 T CB 0.021 68.861 68.868 -0.047 0.000 2.303 60 T HN -0.289 7.638 8.240 -0.270 0.151 0.398 61 N N 2.723 121.335 118.700 -0.147 0.000 3.243 61 N HA -0.054 4.638 4.740 -0.080 0.000 0.310 61 N C -0.135 175.292 175.510 -0.139 0.000 1.313 61 N CA -0.315 52.670 53.050 -0.108 0.000 1.204 61 N CB -0.971 37.458 38.487 -0.098 0.000 1.483 61 N HN 0.315 8.614 8.380 -0.135 0.000 0.553 62 I N -5.001 115.470 120.570 -0.165 0.000 3.419 62 I HA -0.396 3.403 4.170 -0.619 0.000 0.221 62 I C -0.168 175.393 176.117 -0.926 0.000 0.504 62 I CA 1.539 62.513 61.300 -0.542 0.000 1.341 62 I CB -1.451 36.360 38.000 -0.315 0.000 1.099 62 I HN -0.000 8.119 8.210 -0.008 0.085 0.328 63 T N 1.512 115.801 114.554 -0.442 0.000 3.820 63 T HA -0.030 4.193 4.350 -0.211 0.000 0.224 63 T C -0.053 174.580 174.700 -0.111 0.000 0.869 63 T CA 0.039 61.992 62.100 -0.245 0.000 0.932 63 T CB -1.935 66.874 68.868 -0.100 0.000 1.259 63 T HN 0.069 8.023 8.240 -0.277 0.120 0.676 64 Y N 2.240 122.560 120.300 0.033 0.000 2.633 64 Y HA -0.191 4.376 4.550 0.028 0.000 0.227 64 Y C 0.001 175.912 175.900 0.018 0.000 0.970 64 Y CA -0.520 57.597 58.100 0.027 0.000 0.984 64 Y CB -0.755 37.723 38.460 0.029 0.000 1.046 64 Y HN -0.276 7.011 8.280 -1.505 0.091 0.484 65 R N -0.217 120.517 120.500 0.391 0.000 3.169 65 R HA -0.292 4.077 4.340 0.048 0.000 0.589 65 R C -1.493 174.861 176.300 0.091 0.000 0.903 65 R CA 0.497 56.687 56.100 0.150 0.000 1.755 65 R CB -0.244 30.156 30.300 0.166 0.000 1.999 65 R HN -0.137 8.332 8.270 0.331 0.000 0.586 66 G N 4.346 113.173 108.800 0.044 0.000 2.078 66 G HA2 -0.010 3.973 3.960 0.039 0.000 0.297 66 G HA3 -0.010 3.967 3.960 0.027 0.000 0.297 66 G C -1.734 173.176 174.900 0.017 0.000 1.370 66 G CA 0.181 45.300 45.100 0.032 0.000 1.222 66 G HN 0.259 8.566 8.290 0.028 0.000 0.586 67 T N 0.000 114.565 114.554 0.018 0.000 0.000 67 T HA 0.000 4.357 4.350 0.012 0.000 0.000 67 T CA 0.000 62.106 62.100 0.011 0.000 0.000 67 T CB 0.000 68.872 68.868 0.007 0.000 0.000 67 T HN 0.000 8.253 8.240 0.022 0.000 0.000