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 1go9_1_A DATA FIRST_RESID 1 DATA SEQUENCE SEEPPISLDL TXHLXREVLE MARAEQLAQQ AHSNRKLMEI I 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 S HA 0.000 4.471 4.470 0.001 0.000 0.327 1 S C 0.000 174.601 174.600 0.001 0.000 1.055 1 S CA 0.000 58.200 58.200 0.001 0.000 1.107 1 S CB 0.000 63.200 63.200 0.001 0.000 0.593 2 E N 4.028 124.229 120.200 0.001 0.000 2.313 2 E HA 0.169 4.520 4.350 0.002 0.000 0.276 2 E C -1.324 175.277 176.600 0.001 0.000 1.031 2 E CA 0.087 56.487 56.400 0.001 0.000 0.857 2 E CB 0.450 30.151 29.700 0.001 0.000 1.040 2 E HN 0.092 8.453 8.360 0.001 0.000 0.408 3 E N 1.308 121.509 120.200 0.002 0.000 2.445 3 E HA 0.260 4.610 4.350 0.001 0.000 0.279 3 E C -2.465 174.136 176.600 0.002 0.000 1.018 3 E CA -2.131 54.270 56.400 0.001 0.000 0.816 3 E CB 1.346 31.047 29.700 0.001 0.000 1.356 3 E HN 0.118 8.479 8.360 0.002 0.000 0.462 4 P HA 0.122 4.544 4.420 0.003 0.000 0.267 4 P C -1.756 175.546 177.300 0.004 0.000 1.200 4 P CA -1.080 62.022 63.100 0.003 0.000 0.772 4 P CB -0.275 31.427 31.700 0.003 0.000 0.855 5 P HA 0.177 4.600 4.420 0.005 0.000 0.237 5 P C -0.705 176.600 177.300 0.007 0.000 1.788 5 P CA -0.448 62.655 63.100 0.006 0.000 1.061 5 P CB -1.118 30.586 31.700 0.006 0.000 1.967 6 I N 3.477 124.051 120.570 0.006 0.000 2.286 6 I HA -0.349 3.824 4.170 0.006 0.000 0.245 6 I C 0.680 176.801 176.117 0.007 0.000 1.104 6 I CA 1.907 63.210 61.300 0.005 0.000 1.397 6 I CB -0.155 37.846 38.000 0.002 0.000 1.072 6 I HN 0.243 8.420 8.210 0.004 0.035 0.417 7 S N 0.783 116.487 115.700 0.007 0.000 2.382 7 S HA -0.293 4.182 4.470 0.009 0.000 0.228 7 S C 2.071 176.679 174.600 0.014 0.000 1.027 7 S CA 3.794 61.999 58.200 0.009 0.000 0.991 7 S CB -0.726 62.479 63.200 0.007 0.000 0.823 7 S HN 0.286 8.599 8.310 0.006 0.000 0.469 8 L N 0.816 122.047 121.223 0.013 0.000 2.044 8 L HA -0.163 4.185 4.340 0.015 0.000 0.205 8 L C 0.716 177.599 176.870 0.021 0.000 1.075 8 L CA 2.658 57.507 54.840 0.015 0.000 0.747 8 L CB -0.161 41.905 42.059 0.011 0.000 0.903 8 L HN -0.439 7.670 8.230 0.010 0.127 0.435 9 D N -1.849 118.564 120.400 0.021 0.000 2.097 9 D HA -0.216 4.442 4.640 0.029 0.000 0.195 9 D C 2.500 178.827 176.300 0.046 0.000 0.989 9 D CA 2.980 56.997 54.000 0.029 0.000 0.827 9 D CB 0.472 41.286 40.800 0.023 0.000 0.966 9 D HN -0.461 7.919 8.370 0.016 0.000 0.456 10 L N -2.036 119.210 121.223 0.038 0.000 2.046 10 L HA -0.291 4.085 4.340 0.059 0.000 0.208 10 L C 0.919 177.832 176.870 0.072 0.000 1.077 10 L CA 2.541 57.410 54.840 0.047 0.000 0.747 10 L CB 0.127 42.197 42.059 0.017 0.000 0.896 10 L HN -0.018 8.226 8.230 0.024 0.000 0.432 17 E N 0.899 121.104 120.200 0.009 0.000 2.075 17 E HA 0.021 4.379 4.350 0.014 0.000 0.193 17 E C 0.613 177.219 176.600 0.010 0.000 0.950 17 E CA 1.870 58.279 56.400 0.015 0.000 0.859 17 E CB 1.658 31.375 29.700 0.028 0.000 0.846 17 E HN -0.287 7.929 8.360 0.013 0.152 0.467 18 V N -0.780 119.140 119.914 0.011 0.000 3.306 18 V HA -0.209 3.917 4.120 0.009 0.000 0.264 18 V C 0.553 176.649 176.094 0.004 0.000 1.149 18 V CA 2.758 65.063 62.300 0.009 0.000 1.143 18 V CB 0.107 31.937 31.823 0.011 0.000 0.767 18 V HN -0.215 7.984 8.190 0.015 0.000 0.476 19 L N -0.774 120.449 121.223 0.001 0.000 2.586 19 L HA 0.197 4.537 4.340 -0.000 0.000 0.204 19 L C 1.624 178.491 176.870 -0.004 0.000 1.053 19 L CA 1.991 56.830 54.840 -0.002 0.000 0.856 19 L CB 0.359 42.415 42.059 -0.005 0.000 1.192 19 L HN -0.600 7.586 8.230 -0.000 0.044 0.484 20 E N -0.223 119.972 120.200 -0.008 0.000 2.072 20 E HA -0.256 4.088 4.350 -0.009 0.000 0.190 20 E C 2.180 178.778 176.600 -0.004 0.000 0.982 20 E CA 3.252 59.647 56.400 -0.009 0.000 0.803 20 E CB -0.102 29.588 29.700 -0.016 0.000 0.755 20 E HN 0.286 8.641 8.360 -0.009 0.000 0.453 21 M N -0.020 119.580 119.600 -0.000 0.000 2.099 21 M HA -0.328 4.154 4.480 0.003 0.000 0.262 21 M C 1.740 178.043 176.300 0.005 0.000 1.067 21 M CA 3.638 58.940 55.300 0.003 0.000 1.124 21 M CB 0.123 32.727 32.600 0.007 0.000 1.353 21 M HN -0.357 7.829 8.290 -0.000 0.104 0.410 22 A N -1.747 121.076 122.820 0.004 0.000 1.883 22 A HA -0.348 3.975 4.320 0.006 0.000 0.217 22 A C 1.581 179.167 177.584 0.004 0.000 1.186 22 A CA 3.282 55.322 52.037 0.005 0.000 0.624 22 A CB -1.036 17.967 19.000 0.004 0.000 0.822 22 A HN -0.307 7.845 8.150 0.004 0.000 0.444 23 R N -0.789 119.712 120.500 0.002 0.000 2.096 23 R HA -0.322 4.020 4.340 0.002 0.000 0.235 23 R C 2.058 178.359 176.300 0.002 0.000 1.127 23 R CA 2.995 59.096 56.100 0.001 0.000 0.968 23 R CB 0.038 30.337 30.300 -0.001 0.000 0.861 23 R HN -0.028 8.125 8.270 0.001 0.117 0.440 24 A N -0.923 121.898 122.820 0.002 0.000 1.873 24 A HA -0.239 4.082 4.320 0.002 0.000 0.215 24 A C 1.811 179.400 177.584 0.008 0.000 1.186 24 A CA 2.994 55.033 52.037 0.003 0.000 0.616 24 A CB -0.979 18.023 19.000 0.002 0.000 0.823 24 A HN 0.075 8.135 8.150 0.001 0.091 0.442 25 E N -1.072 119.133 120.200 0.010 0.000 2.110 25 E HA -0.439 3.922 4.350 0.018 0.000 0.193 25 E C 1.911 178.520 176.600 0.016 0.000 0.988 25 E CA 3.076 59.485 56.400 0.014 0.000 0.804 25 E CB -0.186 29.521 29.700 0.012 0.000 0.745 25 E HN -0.038 8.326 8.360 0.008 0.000 0.458 26 Q N -0.205 119.602 119.800 0.012 0.000 2.046 26 Q HA -0.268 4.080 4.340 0.014 0.000 0.200 26 Q C 2.556 178.564 176.000 0.014 0.000 0.975 26 Q CA 3.165 58.975 55.803 0.012 0.000 0.836 26 Q CB -0.008 28.735 28.738 0.008 0.000 0.896 26 Q HN -0.300 7.969 8.270 0.009 0.007 0.428 27 L N -1.480 119.750 121.223 0.011 0.000 2.191 27 L HA -0.309 4.037 4.340 0.009 0.000 0.212 27 L C 1.915 178.794 176.870 0.015 0.000 1.103 27 L CA 3.122 57.967 54.840 0.009 0.000 0.769 27 L CB -0.244 41.816 42.059 0.002 0.000 0.908 27 L HN -0.076 7.969 8.230 0.008 0.190 0.438 28 A N -1.607 121.226 122.820 0.022 0.000 1.855 28 A HA -0.300 4.035 4.320 0.024 0.000 0.213 28 A C 1.921 179.545 177.584 0.066 0.000 1.195 28 A CA 3.023 55.082 52.037 0.037 0.000 0.610 28 A CB -0.803 18.220 19.000 0.038 0.000 0.837 28 A HN 0.083 8.094 8.150 0.019 0.150 0.444 29 Q N -0.494 119.338 119.800 0.052 0.000 2.124 29 Q HA -0.413 3.968 4.340 0.069 0.000 0.202 29 Q C 2.232 178.265 176.000 0.055 0.000 0.977 29 Q CA 3.281 59.116 55.803 0.053 0.000 0.850 29 Q CB 0.066 28.822 28.738 0.029 0.000 0.901 29 Q HN 0.151 8.443 8.270 0.037 0.000 0.429 30 Q N -2.002 117.822 119.800 0.040 0.000 2.425 30 Q HA -0.086 4.273 4.340 0.031 0.000 0.204 30 Q C 0.535 176.555 176.000 0.033 0.000 0.933 30 Q CA 1.193 57.015 55.803 0.031 0.000 0.939 30 Q CB 0.136 28.885 28.738 0.019 0.000 1.044 30 Q HN 0.056 8.323 8.270 0.033 0.023 0.513 31 A N 0.055 122.899 122.820 0.039 0.000 1.844 31 A HA -0.135 4.193 4.320 0.013 0.000 0.212 31 A C 1.172 178.796 177.584 0.066 0.000 1.221 31 A CA 2.398 54.450 52.037 0.026 0.000 0.607 31 A CB -0.329 18.667 19.000 -0.007 0.000 0.878 31 A HN -0.295 7.699 8.150 0.047 0.184 0.451 32 H N -0.953 118.117 119.070 -0.001 0.000 2.333 32 H HA -0.262 4.293 4.556 -0.000 0.000 0.302 32 H C 2.575 177.903 175.328 -0.000 0.000 1.075 32 H CA 2.764 58.812 56.048 -0.000 0.000 1.348 32 H CB 0.541 30.303 29.762 -0.000 0.000 1.393 32 H HN 0.075 8.456 8.280 0.168 0.000 0.509 33 S N -1.295 114.488 115.700 0.139 0.000 2.348 33 S HA -0.437 4.050 4.470 0.028 0.000 0.221 33 S C 1.931 176.564 174.600 0.055 0.000 1.033 33 S CA 3.354 61.588 58.200 0.057 0.000 1.010 33 S CB -0.142 63.076 63.200 0.029 0.000 0.891 33 S HN 0.031 8.322 8.310 0.140 0.103 0.442 34 N N 0.715 119.446 118.700 0.053 0.000 2.166 34 N HA -0.290 4.466 4.740 0.027 0.000 0.186 34 N C 1.966 177.499 175.510 0.039 0.000 1.019 34 N CA 2.840 55.912 53.050 0.036 0.000 0.856 34 N CB 0.012 38.515 38.487 0.026 0.000 0.993 34 N HN -0.160 8.255 8.380 0.058 0.000 0.426 35 R N -0.864 119.670 120.500 0.057 0.000 2.153 35 R HA -0.192 4.167 4.340 0.031 0.000 0.218 35 R C 2.206 178.547 176.300 0.068 0.000 1.072 35 R CA 2.821 58.952 56.100 0.052 0.000 0.990 35 R CB -0.103 30.221 30.300 0.041 0.000 0.889 35 R HN 0.167 8.268 8.270 0.079 0.216 0.452 36 K N 0.772 121.226 120.400 0.090 0.000 2.025 36 K HA -0.249 4.113 4.320 0.070 0.000 0.207 36 K C 2.365 178.985 176.600 0.034 0.000 1.049 36 K CA 3.346 59.671 56.287 0.063 0.000 0.933 36 K CB -0.181 32.344 32.500 0.042 0.000 0.714 36 K HN -0.138 7.965 8.250 0.109 0.212 0.438 37 L N -0.918 120.321 121.223 0.027 0.000 2.012 37 L HA -0.408 3.939 4.340 0.013 0.000 0.210 37 L C 2.019 178.898 176.870 0.016 0.000 1.073 37 L CA 3.654 58.504 54.840 0.017 0.000 0.748 37 L CB 0.132 42.200 42.059 0.015 0.000 0.891 37 L HN -0.003 8.246 8.230 0.033 0.000 0.431 38 M N -1.192 118.419 119.600 0.019 0.000 2.117 38 M HA -0.380 4.107 4.480 0.012 0.000 0.262 38 M C 1.441 177.750 176.300 0.015 0.000 1.065 38 M CA 3.549 58.858 55.300 0.015 0.000 1.114 38 M CB 0.025 32.634 32.600 0.015 0.000 1.361 38 M HN 0.140 8.336 8.290 0.025 0.109 0.408 39 E N -0.425 119.787 120.200 0.020 0.000 2.153 39 E HA -0.283 4.077 4.350 0.015 0.000 0.194 39 E C 1.555 178.164 176.600 0.015 0.000 0.988 39 E CA 2.387 58.798 56.400 0.019 0.000 0.811 39 E CB 0.243 29.960 29.700 0.028 0.000 0.746 39 E HN -0.268 7.919 8.360 0.027 0.190 0.466 40 I N -1.605 118.973 120.570 0.014 0.000 2.233 40 I HA -0.221 3.955 4.170 0.010 0.000 0.243 40 I C 0.911 177.033 176.117 0.008 0.000 1.093 40 I CA 1.026 62.331 61.300 0.010 0.000 1.380 40 I CB 0.718 38.723 38.000 0.008 0.000 1.067 40 I HN -0.556 7.511 8.210 0.016 0.153 0.413 41 I N 0.000 120.575 120.570 0.008 0.000 0.000 41 I HA 0.000 4.173 4.170 0.005 0.000 0.000 41 I CA 0.000 61.304 61.300 0.006 0.000 0.000 41 I CB 0.000 38.003 38.000 0.006 0.000 0.000 41 I HN 0.000 8.216 8.210 0.009 0.000 0.000