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 1emx_26_A DATA FIRST_RESID 1 DATA SEQUENCE DDcGKLFSGc DTNADccEGY VcRLWcKLDW 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 4.653 4.640 0.022 0.000 0.175 1 D C 0.000 176.320 176.300 0.033 0.000 2.045 1 D CA 0.000 54.014 54.000 0.024 0.000 0.868 1 D CB 0.000 40.810 40.800 0.017 0.000 0.688 2 D N 1.039 121.458 120.400 0.031 0.000 2.084 2 D HA -0.087 4.575 4.640 0.037 0.000 0.196 2 D C 0.150 176.483 176.300 0.055 0.000 0.985 2 D CA 0.422 54.444 54.000 0.037 0.000 0.826 2 D CB 0.476 41.292 40.800 0.025 0.000 0.978 2 D HN 0.114 8.500 8.370 0.026 0.000 0.456 3 c N -4.864 113.767 118.600 0.051 0.000 0.168 3 c HA -0.252 4.366 4.570 0.048 -0.020 0.017 3 c C 0.755 174.874 174.090 0.048 0.000 0.171 3 c CA -0.816 55.553 56.329 0.066 0.000 0.499 3 c CB -0.783 41.793 42.510 0.110 0.000 3.212 3 c HN -0.389 7.864 8.230 0.039 0.000 1.118 4 G N 0.975 109.781 108.800 0.009 0.000 2.902 4 G HA2 -0.227 3.665 3.960 -0.114 0.000 0.240 4 G HA3 -0.227 3.732 3.960 -0.211 -0.125 0.240 4 G C -1.847 172.851 174.900 -0.337 0.000 1.244 4 G CA 0.549 45.558 45.100 -0.153 0.000 0.862 4 G HN 0.334 8.648 8.290 0.040 0.000 0.603 5 K N -1.340 118.755 120.400 -0.509 0.000 2.469 5 K HA 0.104 4.127 4.320 -0.495 0.000 0.268 5 K C -0.119 176.103 176.600 -0.631 0.000 1.027 5 K CA -2.187 53.799 56.287 -0.503 0.000 0.893 5 K CB 3.557 35.965 32.500 -0.152 0.000 1.460 5 K HN -0.239 7.775 8.250 -0.394 0.000 0.449 6 L N 2.158 123.132 121.223 -0.415 0.000 2.825 6 L HA -0.435 3.704 4.340 -0.626 -0.175 0.278 6 L C -0.227 176.256 176.870 -0.645 0.000 1.125 6 L CA 1.762 56.221 54.840 -0.635 0.000 1.023 6 L CB -1.333 40.372 42.059 -0.589 0.000 1.377 6 L HN 0.416 8.534 8.230 -0.187 0.000 0.471 7 F N -0.134 119.795 119.950 -0.034 0.000 2.656 7 F HA -0.439 4.286 4.527 0.226 -0.062 0.381 7 F C 0.471 176.302 175.800 0.052 0.000 0.603 7 F CA 0.933 58.961 58.000 0.046 0.000 1.335 7 F CB -2.594 36.350 39.000 -0.092 0.000 1.836 7 F HN 0.600 8.502 8.300 -0.373 0.174 0.290 8 S N 2.195 117.920 115.700 0.042 0.000 4.117 8 S HA -0.100 4.411 4.470 0.069 0.000 0.191 8 S C 0.534 175.151 174.600 0.028 0.000 1.308 8 S CA 0.712 58.922 58.200 0.016 0.000 0.906 8 S CB -1.641 61.514 63.200 -0.075 0.000 1.565 8 S HN -0.015 7.993 8.310 -0.123 0.228 0.439 9 G N 2.461 111.325 108.800 0.105 0.000 2.551 9 G HA2 -0.408 3.621 3.960 0.115 0.000 0.383 9 G HA3 -0.408 3.587 3.960 0.059 0.000 0.383 9 G C -1.631 173.293 174.900 0.039 0.000 1.370 9 G CA 0.672 45.821 45.100 0.082 0.000 0.940 9 G HN 0.028 8.365 8.290 0.168 0.054 0.524 10 c N 4.303 122.915 118.600 0.021 0.000 3.233 10 c HA 0.278 5.078 4.570 0.003 -0.227 0.299 10 c C -1.115 172.979 174.090 0.007 0.000 1.060 10 c CA -1.268 55.067 56.329 0.010 0.000 1.382 10 c CB -0.565 41.951 42.510 0.010 0.000 1.828 10 c HN 0.113 8.355 8.230 0.021 0.000 0.530 11 D N 4.152 124.555 120.400 0.005 0.000 2.380 11 D HA 0.050 4.695 4.640 0.007 0.000 0.254 11 D C 0.057 176.362 176.300 0.009 0.000 1.288 11 D CA 0.510 54.514 54.000 0.007 0.000 1.008 11 D CB 0.931 41.734 40.800 0.006 0.000 1.099 11 D HN 0.058 8.427 8.370 -0.001 0.000 0.537 12 T N -1.423 113.136 114.554 0.009 0.000 2.634 12 T HA -0.262 4.093 4.350 0.009 0.000 0.243 12 T C 1.533 176.241 174.700 0.014 0.000 1.121 12 T CA 2.498 64.604 62.100 0.010 0.000 1.315 12 T CB -0.006 68.867 68.868 0.008 0.000 0.944 12 T HN -0.255 7.990 8.240 0.008 0.000 0.402 13 N N 1.247 119.955 118.700 0.014 0.000 2.047 13 N HA -0.167 4.583 4.740 0.017 0.000 0.193 13 N C 0.984 176.508 175.510 0.022 0.000 1.055 13 N CA 2.028 55.088 53.050 0.017 0.000 0.847 13 N CB -0.445 38.051 38.487 0.015 0.000 1.038 13 N HN 0.167 8.554 8.380 0.012 0.000 0.427 14 A N -2.954 119.878 122.820 0.021 0.000 2.236 14 A HA -0.134 4.207 4.320 0.035 0.000 0.214 14 A C 0.064 177.662 177.584 0.023 0.000 1.287 14 A CA 0.372 52.425 52.037 0.026 0.000 0.909 14 A CB -0.782 18.231 19.000 0.021 0.000 0.839 14 A HN 0.238 8.398 8.150 0.017 0.000 0.486 15 D N -0.034 120.380 120.400 0.023 0.000 2.192 15 D HA -0.287 4.492 4.640 0.010 -0.132 0.189 15 D C -1.171 175.140 176.300 0.019 0.000 1.007 15 D CA 2.869 56.881 54.000 0.019 0.000 0.859 15 D CB 0.544 41.359 40.800 0.026 0.000 0.936 15 D HN -0.389 7.837 8.370 0.024 0.159 0.447 16 c N -4.984 113.651 118.600 0.059 0.000 3.135 16 c HA 0.089 4.775 4.570 0.064 -0.078 0.428 16 c C -1.331 172.886 174.090 0.213 0.000 0.972 16 c CA -0.620 55.779 56.329 0.117 0.000 1.218 16 c CB 0.079 42.659 42.510 0.116 0.000 1.595 16 c HN -0.076 8.193 8.230 0.065 0.000 0.576 17 c N 4.213 123.018 118.600 0.341 0.000 2.820 17 c HA -0.021 4.627 4.570 0.129 0.000 0.359 17 c C 0.514 174.675 174.090 0.119 0.000 1.357 17 c CA 0.442 56.896 56.329 0.208 0.000 2.197 17 c CB 1.749 44.369 42.510 0.183 0.000 2.569 17 c HN 0.446 8.965 8.230 0.483 0.000 0.753 18 E N 3.756 123.970 120.200 0.022 0.000 2.860 18 E HA -0.236 4.127 4.350 0.022 0.000 0.318 18 E C -1.136 175.410 176.600 -0.091 0.000 1.481 18 E CA 0.891 57.284 56.400 -0.012 0.000 1.613 18 E CB -2.475 27.216 29.700 -0.015 0.000 1.279 18 E HN 0.409 8.780 8.360 0.018 0.000 0.489 19 G N 1.290 110.001 108.800 -0.149 0.000 2.892 19 G HA2 -0.010 3.838 3.960 -0.186 0.000 0.184 19 G HA3 -0.010 3.622 3.960 -0.546 0.000 0.184 19 G C -1.349 173.453 174.900 -0.163 0.000 1.238 19 G CA 0.641 45.567 45.100 -0.290 0.000 0.722 19 G HN 0.404 8.593 8.290 -0.045 0.075 0.777 20 Y N -0.762 119.554 120.300 0.026 0.000 2.316 20 Y HA 0.233 4.952 4.550 0.086 -0.118 0.324 20 Y C 0.230 176.182 175.900 0.086 0.000 1.267 20 Y CA -2.178 55.960 58.100 0.064 0.000 1.311 20 Y CB 0.660 39.146 38.460 0.044 0.000 1.267 20 Y HN -0.685 7.154 8.280 -0.735 0.000 0.516 21 V N -4.041 116.064 119.914 0.319 0.000 3.641 21 V HA 0.077 4.304 4.120 0.178 0.000 0.286 21 V C 0.068 176.272 176.094 0.183 0.000 1.027 21 V CA -1.199 61.232 62.300 0.218 0.000 1.032 21 V CB 1.086 33.027 31.823 0.198 0.000 1.238 21 V HN 0.473 8.876 8.190 0.355 0.000 0.439 22 c N 0.169 118.840 118.600 0.117 0.000 2.741 22 c HA 0.549 5.168 4.570 0.082 0.000 0.267 22 c C 0.292 174.398 174.090 0.027 0.000 1.549 22 c CA -1.489 54.884 56.329 0.073 0.000 1.772 22 c CB -2.277 40.265 42.510 0.053 0.000 2.962 22 c HN 0.244 8.535 8.230 0.102 0.000 0.514 23 R N -0.042 120.470 120.500 0.020 0.000 2.244 23 R HA -0.058 4.235 4.340 -0.079 0.000 0.111 23 R C 0.896 177.068 176.300 -0.212 0.000 0.601 23 R CA 0.323 56.369 56.100 -0.091 0.000 1.800 23 R CB 0.378 30.617 30.300 -0.101 0.000 0.620 23 R HN -0.365 7.889 8.270 0.084 0.066 0.671 24 L N -3.910 117.018 121.223 -0.492 0.000 2.189 24 L HA -0.236 3.863 4.340 -0.401 0.000 0.214 24 L C -0.495 176.111 176.870 -0.441 0.000 1.097 24 L CA 2.144 56.585 54.840 -0.666 0.000 0.764 24 L CB -0.234 41.085 42.059 -1.233 0.000 0.900 24 L HN 0.137 8.045 8.230 -0.537 0.000 0.436 25 W N -6.871 114.466 121.300 0.062 0.000 3.038 25 W HA 0.281 4.985 4.660 0.073 0.000 0.347 25 W C -0.710 175.865 176.519 0.092 0.000 1.219 25 W CA -2.062 55.349 57.345 0.109 0.000 1.142 25 W CB 0.048 29.658 29.460 0.249 0.000 1.484 25 W HN -0.592 7.247 8.180 -0.501 0.040 0.586 26 c N 3.729 122.526 118.600 0.328 0.000 2.874 26 c HA 0.334 5.247 4.570 0.114 -0.274 0.523 26 c C 0.658 174.786 174.090 0.064 0.000 1.234 26 c CA -0.625 55.735 56.329 0.052 0.000 1.485 26 c CB -2.613 39.717 42.510 -0.300 0.000 1.916 26 c HN 0.534 8.844 8.230 0.349 0.130 0.630 27 K N 2.895 123.533 120.400 0.397 0.000 2.326 27 K HA -0.066 4.288 4.320 0.058 0.000 0.275 27 K C -1.305 175.576 176.600 0.469 0.000 1.018 27 K CA 0.009 56.546 56.287 0.416 0.000 0.962 27 K CB 1.842 34.739 32.500 0.662 0.000 0.953 27 K HN -0.498 8.009 8.250 0.577 0.089 0.475 28 L N 2.751 124.255 121.223 0.468 0.000 2.492 28 L HA -0.163 4.328 4.340 0.251 0.000 0.280 28 L C 0.084 177.157 176.870 0.339 0.000 1.240 28 L CA 1.278 56.290 54.840 0.287 0.000 0.831 28 L CB 0.838 42.877 42.059 -0.034 0.000 1.100 28 L HN 0.143 8.647 8.230 0.457 0.000 0.505 29 D N 2.607 123.088 120.400 0.135 0.000 2.606 29 D HA -0.188 4.580 4.640 0.213 0.000 0.234 29 D C -0.451 175.931 176.300 0.137 0.000 1.140 29 D CA 0.821 54.904 54.000 0.139 0.000 1.182 29 D CB -1.325 39.498 40.800 0.037 0.000 1.130 29 D HN 0.052 8.437 8.370 0.025 0.000 0.485 30 W N 0.000 121.343 121.300 0.071 0.000 2.388 30 W HA 0.000 4.691 4.660 0.052 0.000 0.303 30 W CA 0.000 57.384 57.345 0.065 0.000 1.226 30 W CB 0.000 29.516 29.460 0.093 0.000 1.126 30 W HN 0.000 8.512 8.180 0.617 0.038 0.535