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 1lkq_1_A DATA FIRST_RESID 1 DATA SEQUENCE GGGEQcCTSI cSLYQLENYC N 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 3.956 3.960 -0.007 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 2 G N -0.513 108.287 108.800 -0.001 0.000 2.217 2 G HA2 -0.062 3.899 3.960 0.003 0.000 0.126 2 G HA3 -0.062 3.898 3.960 0.000 0.000 0.126 2 G C -0.527 174.376 174.900 0.005 0.000 1.293 2 G CA -0.129 44.972 45.100 0.002 0.000 1.219 2 G HN -0.397 7.894 8.290 0.000 0.000 0.477 3 G N 3.470 112.274 108.800 0.007 0.000 2.865 3 G HA2 0.063 4.033 3.960 0.017 0.000 0.292 3 G HA3 0.063 4.034 3.960 0.019 0.000 0.292 3 G C -0.179 174.730 174.900 0.015 0.000 0.800 3 G CA -0.334 44.775 45.100 0.015 0.000 1.838 3 G HN 0.158 8.451 8.290 0.005 0.000 0.535 4 E N 1.826 122.034 120.200 0.013 0.000 2.254 4 E HA 0.259 4.610 4.350 0.001 0.000 0.261 4 E C -0.644 175.974 176.600 0.029 0.000 1.051 4 E CA -0.748 55.658 56.400 0.011 0.000 0.902 4 E CB 1.785 31.487 29.700 0.004 0.000 1.168 4 E HN -0.404 7.941 8.360 0.013 0.022 0.423 5 Q N -1.377 118.444 119.800 0.036 0.000 2.286 5 Q HA 0.033 4.403 4.340 0.051 0.000 0.243 5 Q C -0.185 175.847 176.000 0.054 0.000 0.752 5 Q CA 0.666 56.505 55.803 0.060 0.000 0.950 5 Q CB 0.595 29.402 28.738 0.114 0.000 1.253 5 Q HN 0.239 8.521 8.270 0.020 0.000 0.492 6 c N 0.762 119.387 118.600 0.041 0.000 2.647 6 c HA 0.307 4.903 4.570 0.044 0.000 0.296 6 c C 0.129 174.230 174.090 0.018 0.000 1.403 6 c CA -0.923 55.428 56.329 0.036 0.000 1.781 6 c CB -2.674 39.861 42.510 0.040 0.000 2.464 6 c HN 0.213 8.460 8.230 0.027 0.000 0.559 7 C N 1.330 120.638 119.300 0.014 0.000 3.370 7 C HA -0.014 4.449 4.460 0.004 0.000 0.266 7 C C 1.053 176.048 174.990 0.009 0.000 1.700 7 C CA 1.060 60.083 59.018 0.007 0.000 1.602 7 C CB -0.582 27.159 27.740 0.002 0.000 1.778 7 C HN -0.219 7.948 8.230 0.017 0.073 0.728 8 T N -1.295 113.265 114.554 0.010 0.000 2.929 8 T HA -0.109 4.246 4.350 0.008 0.000 0.271 8 T C 0.138 174.845 174.700 0.012 0.000 1.085 8 T CA 2.226 64.332 62.100 0.010 0.000 1.125 8 T CB 0.020 68.893 68.868 0.009 0.000 0.874 8 T HN -0.219 8.027 8.240 0.010 0.000 0.494 9 S N 1.067 116.777 115.700 0.016 0.000 2.623 9 S HA 0.182 4.661 4.470 0.015 0.000 0.287 9 S C -1.443 173.170 174.600 0.021 0.000 1.123 9 S CA -1.317 56.894 58.200 0.019 0.000 1.016 9 S CB 1.484 64.698 63.200 0.023 0.000 1.233 9 S HN -0.642 7.646 8.310 0.018 0.033 0.512 10 I N -1.928 118.657 120.570 0.025 0.000 2.571 10 I HA 0.244 4.431 4.170 0.029 0.000 0.286 10 I C -0.675 175.465 176.117 0.037 0.000 1.134 10 I CA -0.707 60.610 61.300 0.028 0.000 1.052 10 I CB 0.903 38.916 38.000 0.022 0.000 1.237 10 I HN 0.012 8.237 8.210 0.024 0.000 0.435 11 c N 4.119 122.748 118.600 0.049 0.000 2.662 11 c HA 0.399 5.003 4.570 0.057 0.000 0.408 11 c C -1.199 172.937 174.090 0.076 0.000 2.199 11 c CA -2.127 54.241 56.329 0.066 0.000 1.790 11 c CB 1.567 44.131 42.510 0.089 0.000 2.162 11 c HN 0.309 8.567 8.230 0.048 0.000 0.448 12 S N -1.358 114.407 115.700 0.108 0.000 2.740 12 S HA 0.356 4.886 4.470 0.100 0.000 0.300 12 S C 0.850 175.538 174.600 0.146 0.000 1.147 12 S CA -1.583 56.697 58.200 0.134 0.000 0.871 12 S CB 1.508 64.818 63.200 0.184 0.000 1.173 12 S HN -0.177 8.205 8.310 0.120 0.000 0.510 13 L N -2.240 119.055 121.223 0.120 0.000 2.349 13 L HA -0.166 4.194 4.340 0.034 0.000 0.220 13 L C 0.464 177.331 176.870 -0.004 0.000 1.130 13 L CA 2.393 57.251 54.840 0.030 0.000 0.791 13 L CB -0.737 41.295 42.059 -0.044 0.000 0.918 13 L HN 0.494 8.801 8.230 0.128 0.000 0.444 14 Y N -0.577 119.740 120.300 0.027 0.000 2.092 14 Y HA -0.468 4.092 4.550 0.017 0.000 0.282 14 Y C 2.826 178.741 175.900 0.025 0.000 1.126 14 Y CA 4.619 62.730 58.100 0.020 0.000 1.111 14 Y CB -0.564 37.902 38.460 0.010 0.000 0.987 14 Y HN -0.836 7.615 8.280 0.375 0.054 0.489 15 Q N -1.303 118.628 119.800 0.218 0.000 2.197 15 Q HA -0.308 4.079 4.340 0.079 0.000 0.207 15 Q C 1.752 177.857 176.000 0.175 0.000 0.984 15 Q CA 3.166 59.050 55.803 0.135 0.000 0.869 15 Q CB -0.751 28.067 28.738 0.133 0.000 0.906 15 Q HN 0.368 8.791 8.270 0.255 0.000 0.426 16 L N -3.916 117.418 121.223 0.184 0.000 2.217 16 L HA -0.150 4.428 4.340 0.398 0.000 0.211 16 L C 2.049 179.020 176.870 0.168 0.000 1.107 16 L CA 2.080 57.054 54.840 0.223 0.000 0.783 16 L CB -0.171 41.954 42.059 0.109 0.000 0.919 16 L HN -0.479 7.725 8.230 0.150 0.116 0.442 17 E N 0.047 120.289 120.200 0.070 0.000 2.358 17 E HA -0.119 4.244 4.350 0.022 0.000 0.195 17 E C 2.103 178.715 176.600 0.020 0.000 1.010 17 E CA 2.153 58.562 56.400 0.016 0.000 0.856 17 E CB -0.285 29.371 29.700 -0.073 0.000 0.795 17 E HN 0.293 8.509 8.360 0.060 0.180 0.504 18 N N -1.092 117.607 118.700 -0.001 0.000 2.521 18 N HA -0.065 4.635 4.740 -0.066 0.000 0.188 18 N C 0.324 175.713 175.510 -0.202 0.000 1.146 18 N CA 1.766 54.749 53.050 -0.111 0.000 0.893 18 N CB -0.153 38.225 38.487 -0.181 0.000 0.975 18 N HN -0.246 7.982 8.380 0.033 0.172 0.451 19 Y N -2.903 117.401 120.300 0.008 0.000 2.478 19 Y HA 0.002 4.556 4.550 0.007 0.000 0.261 19 Y C 0.338 176.238 175.900 -0.000 0.000 1.127 19 Y CA 0.762 58.865 58.100 0.005 0.000 1.288 19 Y CB 0.377 38.840 38.460 0.004 0.000 1.084 19 Y HN -0.530 7.655 8.280 0.149 0.184 0.530 20 C N -0.692 118.683 119.300 0.124 0.000 2.590 20 C HA 0.222 4.729 4.460 0.079 0.000 0.354 20 C C -0.971 174.041 174.990 0.037 0.000 1.622 20 C CA -1.152 57.908 59.018 0.070 0.000 2.050 20 C CB 1.029 28.795 27.740 0.043 0.000 1.960 20 C HN -0.520 7.621 8.230 0.103 0.151 0.550 21 N N 0.000 118.715 118.700 0.024 0.000 1.763 21 N HA 0.000 4.746 4.740 0.010 0.000 0.220 21 N CA 0.000 53.058 53.050 0.013 0.000 0.885 21 N CB 0.000 38.490 38.487 0.005 0.000 1.341 21 N HN 0.000 8.394 8.380 0.024 0.000 0.667