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 1ei0_1_A DATA FIRST_RESID 1 DATA SEQUENCE DPcQKQAAEI QKcLQANSYL ESKcQAVIQE LKKcAAQY 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 4.649 4.640 0.015 0.000 0.175 1 D C 0.000 176.151 176.300 -0.249 0.000 2.045 1 D CA 0.000 53.965 54.000 -0.058 0.000 0.868 1 D CB 0.000 40.771 40.800 -0.048 0.000 0.688 2 P HA -0.125 3.654 4.420 -1.069 0.000 0.202 2 P C -1.074 175.898 177.300 -0.547 0.000 1.149 2 P CA 0.881 63.681 63.100 -0.500 0.000 0.931 2 P CB 0.301 31.935 31.700 -0.110 0.000 0.762 3 c N -4.506 113.939 118.600 -0.258 0.000 3.543 3 c HA 0.353 4.958 4.570 -0.219 -0.166 0.281 3 c C 0.938 174.964 174.090 -0.107 0.000 2.362 3 c CA -1.347 54.872 56.329 -0.182 0.000 1.649 3 c CB -1.002 41.434 42.510 -0.124 0.000 3.429 3 c HN -0.234 7.892 8.230 -0.172 0.000 0.407 4 Q N 2.844 122.586 119.800 -0.097 0.000 2.170 4 Q HA -0.469 3.843 4.340 -0.046 0.000 0.203 4 Q C 1.131 177.101 176.000 -0.049 0.000 0.976 4 Q CA 4.371 60.139 55.803 -0.058 0.000 0.858 4 Q CB -0.054 28.655 28.738 -0.049 0.000 0.907 4 Q HN 0.283 8.848 8.270 -0.121 -0.367 0.433 5 K N -1.232 119.132 120.400 -0.060 0.000 2.009 5 K HA -0.408 3.891 4.320 -0.034 0.000 0.210 5 K C 2.516 179.094 176.600 -0.038 0.000 1.049 5 K CA 3.934 60.193 56.287 -0.046 0.000 0.929 5 K CB -0.813 31.657 32.500 -0.051 0.000 0.714 5 K HN 0.351 8.538 8.250 -0.082 0.014 0.440 6 Q N -1.138 118.634 119.800 -0.047 0.000 2.061 6 Q HA -0.358 3.967 4.340 -0.026 0.000 0.204 6 Q C 2.416 178.403 176.000 -0.022 0.000 0.984 6 Q CA 3.418 59.201 55.803 -0.033 0.000 0.846 6 Q CB -0.845 27.870 28.738 -0.037 0.000 0.902 6 Q HN -0.029 8.201 8.270 -0.067 0.000 0.421 7 A N -0.746 122.060 122.820 -0.024 0.000 1.883 7 A HA -0.337 3.980 4.320 -0.005 0.000 0.217 7 A C 1.930 179.512 177.584 -0.003 0.000 1.186 7 A CA 2.928 54.958 52.037 -0.011 0.000 0.624 7 A CB -0.978 18.013 19.000 -0.014 0.000 0.822 7 A HN 0.256 8.385 8.150 -0.036 0.000 0.444 8 A N -1.730 121.085 122.820 -0.009 0.000 1.877 8 A HA -0.327 3.995 4.320 0.003 0.000 0.216 8 A C 2.284 179.865 177.584 -0.004 0.000 1.186 8 A CA 3.154 55.189 52.037 -0.004 0.000 0.620 8 A CB -0.752 18.242 19.000 -0.010 0.000 0.822 8 A HN 0.426 8.457 8.150 -0.018 0.108 0.443 9 E N -0.987 119.207 120.200 -0.010 0.000 2.150 9 E HA -0.330 4.013 4.350 -0.013 0.000 0.193 9 E C 2.632 179.227 176.600 -0.008 0.000 0.985 9 E CA 2.753 59.146 56.400 -0.011 0.000 0.814 9 E CB -0.059 29.633 29.700 -0.014 0.000 0.752 9 E HN 0.158 8.397 8.360 -0.015 0.113 0.466 10 I N 1.564 122.134 120.570 -0.001 0.000 2.179 10 I HA -0.579 3.593 4.170 0.004 0.000 0.242 10 I C 1.608 177.736 176.117 0.019 0.000 1.088 10 I CA 4.909 66.214 61.300 0.008 0.000 1.357 10 I CB -0.110 37.898 38.000 0.012 0.000 1.051 10 I HN 0.650 8.750 8.210 -0.003 0.108 0.409 11 Q N -0.897 118.920 119.800 0.028 0.000 2.030 11 Q HA -0.423 3.974 4.340 0.094 0.000 0.204 11 Q C 2.513 178.517 176.000 0.006 0.000 0.986 11 Q CA 3.357 59.190 55.803 0.050 0.000 0.843 11 Q CB -0.672 28.098 28.738 0.053 0.000 0.904 11 Q HN -0.080 8.203 8.270 0.021 0.000 0.420 12 K N -0.020 120.374 120.400 -0.010 0.000 2.032 12 K HA -0.329 3.969 4.320 -0.037 0.000 0.209 12 K C 2.241 178.809 176.600 -0.055 0.000 1.048 12 K CA 3.448 59.716 56.287 -0.032 0.000 0.927 12 K CB -0.050 32.437 32.500 -0.022 0.000 0.712 12 K HN 0.197 8.334 8.250 -0.002 0.112 0.441 13 c N 0.104 118.680 118.600 -0.041 0.000 2.413 13 c HA -0.241 4.300 4.570 -0.048 0.000 0.277 13 c C 2.396 176.440 174.090 -0.077 0.000 1.228 13 c CA 3.818 60.120 56.329 -0.046 0.000 1.731 13 c CB -1.687 40.809 42.510 -0.025 0.000 2.042 13 c HN 0.186 8.282 8.230 -0.025 0.120 0.468 14 L N -0.381 120.798 121.223 -0.073 0.000 2.017 14 L HA -0.406 3.880 4.340 -0.089 0.000 0.208 14 L C 2.845 179.489 176.870 -0.377 0.000 1.073 14 L CA 3.757 58.522 54.840 -0.125 0.000 0.745 14 L CB -0.208 41.873 42.059 0.037 0.000 0.894 14 L HN 0.375 8.476 8.230 -0.032 0.110 0.432 15 Q N -1.072 118.490 119.800 -0.397 0.000 2.077 15 Q HA -0.408 3.413 4.340 -0.866 0.000 0.206 15 Q C 2.760 178.579 176.000 -0.303 0.000 0.989 15 Q CA 3.364 58.888 55.803 -0.465 0.000 0.853 15 Q CB -0.249 28.358 28.738 -0.220 0.000 0.907 15 Q HN 0.504 8.533 8.270 -0.218 0.110 0.418 16 A N -3.036 119.674 122.820 -0.183 0.000 2.168 16 A HA -0.117 4.137 4.320 -0.110 0.000 0.215 16 A C 0.201 177.717 177.584 -0.114 0.000 1.152 16 A CA 1.850 53.814 52.037 -0.121 0.000 0.716 16 A CB -0.193 18.759 19.000 -0.080 0.000 0.794 16 A HN 0.129 8.186 8.150 -0.156 0.000 0.465 17 N N -3.286 115.329 118.700 -0.142 0.000 2.291 17 N HA 0.271 4.967 4.740 -0.073 0.000 0.244 17 N C -1.092 174.348 175.510 -0.116 0.000 1.216 17 N CA -0.373 52.617 53.050 -0.100 0.000 0.879 17 N CB 0.801 39.248 38.487 -0.066 0.000 1.167 17 N HN -0.499 7.575 8.380 -0.191 0.191 0.515 18 S N -1.030 114.553 115.700 -0.196 0.000 3.641 18 S HA -0.341 3.976 4.470 -0.255 0.000 0.346 18 S C -0.842 173.720 174.600 -0.062 0.000 1.074 18 S CA 1.202 59.304 58.200 -0.163 0.000 1.026 18 S CB -1.649 61.526 63.200 -0.041 0.000 0.908 18 S HN -0.470 7.632 8.310 -0.242 0.063 0.479 19 Y N -7.799 112.500 120.300 -0.003 0.000 4.668 19 Y HA -0.458 4.090 4.550 -0.003 0.000 0.234 19 Y C -0.045 175.853 175.900 -0.002 0.000 1.056 19 Y CA 1.337 59.435 58.100 -0.003 0.000 2.025 19 Y CB -2.306 36.152 38.460 -0.003 0.000 1.613 19 Y HN 0.351 8.201 8.280 -0.477 0.144 0.653 20 L N -0.328 120.934 121.223 0.065 0.000 2.448 20 L HA -0.139 4.236 4.340 0.060 0.000 0.278 20 L C 0.625 177.517 176.870 0.035 0.000 1.201 20 L CA -0.471 54.396 54.840 0.045 0.000 1.036 20 L CB -2.137 39.933 42.059 0.019 0.000 1.325 20 L HN -0.001 8.060 8.230 0.005 0.171 0.441 21 E N 6.215 126.447 120.200 0.053 0.000 2.147 21 E HA -0.528 3.850 4.350 0.047 0.000 0.199 21 E C 1.714 178.328 176.600 0.024 0.000 1.005 21 E CA 4.008 60.434 56.400 0.043 0.000 0.810 21 E CB 0.026 29.753 29.700 0.045 0.000 0.736 21 E HN -0.158 8.197 8.360 0.075 0.050 0.460 22 S N -1.119 114.592 115.700 0.020 0.000 2.420 22 S HA -0.230 4.247 4.470 0.012 0.000 0.237 22 S C 1.369 175.973 174.600 0.007 0.000 1.023 22 S CA 2.489 60.697 58.200 0.012 0.000 0.991 22 S CB -0.480 62.726 63.200 0.011 0.000 0.792 22 S HN 0.207 8.522 8.310 0.023 0.009 0.488 23 K N -2.050 118.353 120.400 0.004 0.000 2.418 23 K HA 0.001 4.320 4.320 -0.003 0.000 0.195 23 K C 0.487 177.085 176.600 -0.004 0.000 1.035 23 K CA 1.345 57.630 56.287 -0.003 0.000 1.003 23 K CB 0.469 32.962 32.500 -0.011 0.000 0.793 23 K HN -0.122 7.988 8.250 0.006 0.144 0.494 24 c N -1.468 117.133 118.600 0.001 0.000 3.491 24 c HA 0.420 4.988 4.570 -0.003 0.000 0.298 24 c C 1.163 175.257 174.090 0.006 0.000 1.424 24 c CA -0.453 55.877 56.329 0.001 0.000 1.772 24 c CB 0.837 43.349 42.510 0.003 0.000 2.447 24 c HN 0.243 8.289 8.230 0.006 0.188 0.670 25 Q N 2.329 122.133 119.800 0.008 0.000 2.135 25 Q HA -0.399 3.947 4.340 0.010 0.000 0.204 25 Q C 1.673 177.677 176.000 0.006 0.000 0.981 25 Q CA 3.320 59.128 55.803 0.008 0.000 0.856 25 Q CB -0.668 28.076 28.738 0.009 0.000 0.902 25 Q HN -0.056 8.219 8.270 0.008 0.000 0.425 26 A N -2.029 120.793 122.820 0.004 0.000 2.024 26 A HA -0.190 4.132 4.320 0.004 0.000 0.220 26 A C 2.188 179.773 177.584 0.002 0.000 1.164 26 A CA 2.931 54.969 52.037 0.003 0.000 0.643 26 A CB -1.023 17.977 19.000 0.001 0.000 0.806 26 A HN 0.380 8.523 8.150 0.003 0.009 0.451 27 V N -1.573 118.341 119.914 0.001 0.000 2.535 27 V HA -0.303 3.816 4.120 -0.002 0.000 0.246 27 V C 1.776 177.870 176.094 0.002 0.000 1.045 27 V CA 2.935 65.235 62.300 -0.000 0.000 1.058 27 V CB -0.535 31.287 31.823 -0.002 0.000 0.689 27 V HN -0.281 7.746 8.190 0.002 0.165 0.461 28 I N 1.132 121.705 120.570 0.005 0.000 2.315 28 I HA -0.592 3.581 4.170 0.005 0.000 0.248 28 I C 2.011 178.132 176.117 0.007 0.000 1.117 28 I CA 4.353 65.657 61.300 0.007 0.000 1.404 28 I CB -0.601 37.406 38.000 0.010 0.000 1.071 28 I HN -0.003 8.136 8.210 0.006 0.075 0.419 29 Q N -1.328 118.476 119.800 0.007 0.000 2.096 29 Q HA -0.384 3.961 4.340 0.010 0.000 0.204 29 Q C 2.716 178.722 176.000 0.009 0.000 0.982 29 Q CA 2.794 58.603 55.803 0.009 0.000 0.850 29 Q CB -1.237 27.505 28.738 0.008 0.000 0.901 29 Q HN 0.533 8.698 8.270 0.007 0.109 0.422 30 E N -0.021 120.183 120.200 0.007 0.000 2.058 30 E HA -0.325 4.032 4.350 0.011 0.000 0.194 30 E C 2.267 178.869 176.600 0.005 0.000 0.997 30 E CA 2.977 59.381 56.400 0.006 0.000 0.801 30 E CB -0.288 29.413 29.700 0.001 0.000 0.746 30 E HN -0.713 7.571 8.360 0.005 0.079 0.450 31 L N -0.007 121.215 121.223 -0.000 0.000 2.012 31 L HA -0.363 3.969 4.340 -0.015 0.000 0.210 31 L C 1.765 178.639 176.870 0.007 0.000 1.073 31 L CA 3.389 58.226 54.840 -0.004 0.000 0.748 31 L CB -0.110 41.946 42.059 -0.005 0.000 0.891 31 L HN 0.149 8.379 8.230 -0.000 0.000 0.431 32 K N -1.259 119.148 120.400 0.012 0.000 2.032 32 K HA -0.466 3.865 4.320 0.018 0.000 0.209 32 K C 2.253 178.869 176.600 0.026 0.000 1.048 32 K CA 4.119 60.417 56.287 0.017 0.000 0.927 32 K CB -0.340 32.169 32.500 0.015 0.000 0.712 32 K HN 0.334 8.477 8.250 0.009 0.112 0.441 33 K N -0.351 120.065 120.400 0.027 0.000 2.057 33 K HA -0.275 4.066 4.320 0.035 0.000 0.207 33 K C 2.238 178.873 176.600 0.059 0.000 1.049 33 K CA 3.082 59.391 56.287 0.036 0.000 0.931 33 K CB 0.038 32.556 32.500 0.030 0.000 0.714 33 K HN -0.073 8.190 8.250 0.020 0.000 0.440 34 c N -0.840 117.793 118.600 0.054 0.000 2.413 34 c HA -0.419 4.226 4.570 0.126 0.000 0.277 34 c C 1.337 175.496 174.090 0.115 0.000 1.228 34 c CA 3.294 59.668 56.329 0.074 0.000 1.731 34 c CB -2.055 40.450 42.510 -0.008 0.000 2.042 34 c HN 0.385 8.523 8.230 0.031 0.111 0.468 35 A N 0.709 123.569 122.820 0.066 0.000 1.902 35 A HA -0.315 4.057 4.320 0.086 0.000 0.217 35 A C 1.843 179.479 177.584 0.087 0.000 1.181 35 A CA 2.783 54.864 52.037 0.072 0.000 0.623 35 A CB -0.471 18.552 19.000 0.038 0.000 0.818 35 A HN 0.390 8.450 8.150 0.038 0.112 0.443 36 A N -1.644 121.217 122.820 0.067 0.000 1.972 36 A HA -0.290 4.055 4.320 0.043 0.000 0.219 36 A C 1.983 179.603 177.584 0.059 0.000 1.169 36 A CA 2.050 54.118 52.037 0.053 0.000 0.635 36 A CB 0.033 19.055 19.000 0.038 0.000 0.810 36 A HN 0.088 8.272 8.150 0.057 0.000 0.446 37 Q N -2.177 117.682 119.800 0.099 0.000 1.969 37 Q HA -0.192 4.157 4.340 0.016 0.000 0.198 37 Q C 1.024 177.056 176.000 0.054 0.000 0.978 37 Q CA 1.805 57.657 55.803 0.081 0.000 0.830 37 Q CB 0.683 29.520 28.738 0.164 0.000 0.896 37 Q HN -0.338 7.896 8.270 0.123 0.110 0.431 38 Y N 0.000 120.301 120.300 0.002 0.000 0.000 38 Y HA 0.000 4.551 4.550 0.002 0.000 0.000 38 Y CA 0.000 58.101 58.100 0.002 0.000 0.000 38 Y CB 0.000 38.461 38.460 0.002 0.000 0.000 38 Y HN 0.000 8.573 8.280 0.489 0.000 0.000