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 1v1d_1_A DATA FIRST_RESID 1 DATA SEQUENCE APLEPEYPGD NATPEQMHQY AHQLRRYINM L 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 A HA 0.000 4.304 4.320 -0.027 0.000 0.244 1 A C 0.000 177.526 177.584 -0.096 0.000 1.274 1 A CA 0.000 52.012 52.037 -0.042 0.000 0.836 1 A CB 0.000 18.979 19.000 -0.036 0.000 0.831 2 P HA 0.345 4.647 4.420 -0.196 0.000 0.262 2 P C -1.881 175.036 177.300 -0.637 0.000 1.620 2 P CA -0.187 62.781 63.100 -0.221 0.000 1.089 2 P CB -0.078 31.572 31.700 -0.082 0.000 1.601 3 L N -0.043 120.710 121.223 -0.783 0.000 2.801 3 L HA 0.427 2.518 4.340 -3.748 0.000 0.220 3 L C -0.939 175.396 176.870 -0.891 0.000 1.608 3 L CA -0.613 53.342 54.840 -1.476 0.000 2.712 3 L CB -0.082 41.667 42.059 -0.516 0.000 2.517 3 L HN -0.784 7.178 8.230 -0.447 0.000 0.812 4 E N 0.382 120.409 120.200 -0.288 0.000 2.129 4 E HA 0.188 4.548 4.350 0.016 0.000 0.283 4 E C -1.497 175.103 176.600 -0.000 0.000 1.080 4 E CA -1.743 54.631 56.400 -0.042 0.000 0.867 4 E CB 0.165 29.895 29.700 0.050 0.000 1.056 4 E HN -0.093 8.141 8.360 -0.210 0.000 0.404 5 P HA 0.024 4.499 4.420 0.090 0.000 0.317 5 P C -1.376 176.111 177.300 0.311 0.000 1.316 5 P CA -0.394 62.812 63.100 0.178 0.000 0.744 5 P CB 0.978 32.808 31.700 0.217 0.000 1.521 6 E N -1.959 118.456 120.200 0.358 0.000 2.263 6 E HA 0.109 4.544 4.350 0.142 0.000 0.268 6 E C -1.598 174.727 176.600 -0.458 0.000 0.884 6 E CA -0.771 55.683 56.400 0.090 0.000 0.766 6 E CB 1.904 31.616 29.700 0.021 0.000 1.196 6 E HN -0.073 8.534 8.360 0.412 0.000 0.416 7 Y N 4.787 124.581 120.300 -0.843 0.000 2.811 7 Y HA -0.177 2.712 4.550 -2.769 0.000 0.334 7 Y C -1.122 174.390 175.900 -0.646 0.000 1.247 7 Y CA -0.218 57.139 58.100 -1.239 0.000 1.526 7 Y CB 0.749 38.905 38.460 -0.507 0.000 1.284 7 Y HN 0.017 8.211 8.280 -0.143 0.000 0.586 8 P HA 0.129 4.368 4.420 -0.302 0.000 0.274 8 P C -1.364 175.737 177.300 -0.332 0.000 1.504 8 P CA -0.614 62.194 63.100 -0.488 0.000 1.011 8 P CB -0.773 30.684 31.700 -0.404 0.000 1.366 9 G N 5.130 113.865 108.800 -0.108 0.000 2.953 9 G HA2 -0.494 3.454 3.960 -0.022 0.000 0.421 9 G HA3 -0.494 3.479 3.960 0.021 0.000 0.421 9 G C 0.340 175.334 174.900 0.156 0.000 1.531 9 G CA -0.353 44.751 45.100 0.006 0.000 0.971 9 G HN -0.562 7.670 8.290 -0.096 0.000 0.558 10 D N -0.620 119.861 120.400 0.135 0.000 2.228 10 D HA -0.197 4.540 4.640 0.161 0.000 0.203 10 D C 0.157 176.615 176.300 0.263 0.000 0.988 10 D CA 2.644 56.742 54.000 0.164 0.000 0.864 10 D CB 0.268 41.111 40.800 0.071 0.000 0.928 10 D HN -0.008 8.407 8.370 0.074 0.000 0.469 11 N N -3.144 115.661 118.700 0.175 0.000 3.506 11 N HA -0.081 4.786 4.740 0.212 0.000 0.174 11 N C -1.819 173.708 175.510 0.029 0.000 1.488 11 N CA 0.124 53.257 53.050 0.139 0.000 0.834 11 N CB -0.466 38.093 38.487 0.120 0.000 1.677 11 N HN -0.664 7.739 8.380 0.101 0.037 0.654 12 A N 1.773 124.560 122.820 -0.056 0.000 2.366 12 A HA -0.007 4.291 4.320 -0.037 0.000 0.250 12 A C -0.351 177.214 177.584 -0.031 0.000 1.099 12 A CA 0.177 52.177 52.037 -0.063 0.000 0.794 12 A CB 0.608 19.536 19.000 -0.120 0.000 1.056 12 A HN -0.036 8.029 8.150 -0.142 0.000 0.499 13 T N -0.649 113.891 114.554 -0.023 0.000 2.906 13 T HA -0.037 4.312 4.350 -0.001 0.000 0.320 13 T C -0.124 174.576 174.700 0.001 0.000 1.088 13 T CA -0.757 61.338 62.100 -0.010 0.000 1.120 13 T CB 0.197 69.056 68.868 -0.016 0.000 1.000 13 T HN -0.157 8.066 8.240 -0.028 0.000 0.550 14 P HA -0.240 4.240 4.420 0.101 0.000 0.218 14 P C 1.202 178.506 177.300 0.006 0.000 1.146 14 P CA 2.462 65.579 63.100 0.028 0.000 0.820 14 P CB -0.027 31.654 31.700 -0.032 0.000 0.778 15 E N -2.024 118.159 120.200 -0.029 0.000 2.006 15 E HA -0.435 3.875 4.350 -0.066 0.000 0.192 15 E C 1.914 178.533 176.600 0.032 0.000 0.993 15 E CA 3.772 60.156 56.400 -0.026 0.000 0.808 15 E CB -0.445 29.233 29.700 -0.037 0.000 0.764 15 E HN -0.661 7.639 8.360 -0.031 0.041 0.449 16 Q N -1.423 118.383 119.800 0.010 0.000 2.135 16 Q HA -0.294 4.053 4.340 0.013 0.000 0.204 16 Q C 2.666 178.684 176.000 0.031 0.000 0.981 16 Q CA 3.043 58.849 55.803 0.005 0.000 0.856 16 Q CB -0.655 28.062 28.738 -0.036 0.000 0.902 16 Q HN -0.404 7.861 8.270 -0.008 0.000 0.425 17 M N -0.546 119.070 119.600 0.027 0.000 2.159 17 M HA -0.419 4.030 4.480 -0.053 0.000 0.263 17 M C 2.011 178.408 176.300 0.162 0.000 1.063 17 M CA 4.030 59.357 55.300 0.045 0.000 1.110 17 M CB 0.008 32.635 32.600 0.046 0.000 1.374 17 M HN 0.283 8.575 8.290 0.018 0.009 0.411 18 H N -0.612 118.484 119.070 0.044 0.000 2.357 18 H HA -0.351 4.250 4.556 0.074 0.000 0.301 18 H C 2.713 178.089 175.328 0.080 0.000 1.082 18 H CA 3.992 60.077 56.048 0.061 0.000 1.342 18 H CB 0.319 30.104 29.762 0.038 0.000 1.389 18 H HN -0.329 7.922 8.280 0.281 0.197 0.511 19 Q N -1.039 118.857 119.800 0.161 0.000 2.030 19 Q HA -0.403 3.942 4.340 0.008 0.000 0.204 19 Q C 2.128 178.206 176.000 0.131 0.000 0.986 19 Q CA 3.821 59.673 55.803 0.083 0.000 0.843 19 Q CB 0.175 28.938 28.738 0.042 0.000 0.904 19 Q HN -0.171 8.119 8.270 0.159 0.076 0.420 20 Y N 0.538 120.848 120.300 0.017 0.000 2.070 20 Y HA -0.527 4.036 4.550 0.022 0.000 0.279 20 Y C 1.308 177.237 175.900 0.048 0.000 1.134 20 Y CA 3.288 61.394 58.100 0.011 0.000 1.113 20 Y CB -0.305 38.118 38.460 -0.063 0.000 0.981 20 Y HN -0.192 8.221 8.280 0.222 0.000 0.487 21 A N -2.452 120.234 122.820 -0.222 0.000 1.986 21 A HA -0.486 3.478 4.320 -0.594 0.000 0.220 21 A C 1.642 179.115 177.584 -0.186 0.000 1.171 21 A CA 3.027 54.880 52.037 -0.307 0.000 0.640 21 A CB -1.433 17.509 19.000 -0.098 0.000 0.811 21 A HN 0.008 8.229 8.150 0.119 0.000 0.451 22 H N -0.389 118.585 119.070 -0.160 0.000 2.293 22 H HA -0.383 4.107 4.556 -0.110 0.000 0.300 22 H C 2.365 177.642 175.328 -0.086 0.000 1.082 22 H CA 3.877 59.864 56.048 -0.101 0.000 1.308 22 H CB 0.127 29.866 29.762 -0.037 0.000 1.375 22 H HN 0.097 8.211 8.280 0.075 0.211 0.495 23 Q N -0.750 119.133 119.800 0.138 0.000 2.170 23 Q HA -0.364 4.075 4.340 0.165 0.000 0.203 23 Q C 2.530 178.516 176.000 -0.023 0.000 0.976 23 Q CA 3.133 58.990 55.803 0.090 0.000 0.858 23 Q CB -0.006 28.783 28.738 0.085 0.000 0.907 23 Q HN -0.355 8.007 8.270 0.154 0.000 0.433 24 L N 0.922 122.050 121.223 -0.158 0.000 1.970 24 L HA -0.369 3.940 4.340 -0.051 0.000 0.212 24 L C 2.013 178.845 176.870 -0.065 0.000 1.071 24 L CA 3.668 58.421 54.840 -0.145 0.000 0.751 24 L CB -0.122 41.733 42.059 -0.340 0.000 0.889 24 L HN 0.225 8.197 8.230 -0.253 0.106 0.432 25 R N -2.764 117.657 120.500 -0.132 0.000 2.092 25 R HA -0.320 3.957 4.340 -0.104 0.000 0.231 25 R C 2.544 178.764 176.300 -0.133 0.000 1.119 25 R CA 3.132 59.154 56.100 -0.131 0.000 0.970 25 R CB -0.580 29.624 30.300 -0.160 0.000 0.864 25 R HN -0.283 7.882 8.270 -0.175 0.000 0.440 26 R N -0.241 120.164 120.500 -0.159 0.000 2.073 26 R HA -0.328 3.917 4.340 -0.159 0.000 0.234 26 R C 2.134 178.425 176.300 -0.015 0.000 1.134 26 R CA 3.428 59.452 56.100 -0.126 0.000 0.952 26 R CB -0.048 30.170 30.300 -0.136 0.000 0.850 26 R HN -0.028 8.042 8.270 -0.195 0.083 0.433 27 Y N 0.762 121.015 120.300 -0.077 0.000 2.070 27 Y HA -0.321 4.209 4.550 -0.033 0.000 0.279 27 Y C 1.839 177.711 175.900 -0.047 0.000 1.134 27 Y CA 2.865 60.937 58.100 -0.047 0.000 1.113 27 Y CB -0.234 38.204 38.460 -0.036 0.000 0.981 27 Y HN 0.105 8.353 8.280 0.130 0.110 0.487 28 I N -1.463 118.895 120.570 -0.352 0.000 2.236 28 I HA -0.608 3.158 4.170 -0.673 0.000 0.249 28 I C 1.713 177.648 176.117 -0.303 0.000 1.102 28 I CA 3.547 64.599 61.300 -0.413 0.000 1.365 28 I CB 0.022 37.916 38.000 -0.176 0.000 1.051 28 I HN -0.259 7.924 8.210 -0.044 0.000 0.420 29 N N -1.137 117.444 118.700 -0.199 0.000 2.300 29 N HA -0.118 4.542 4.740 -0.134 0.000 0.179 29 N C 1.251 176.681 175.510 -0.134 0.000 1.016 29 N CA 1.834 54.798 53.050 -0.143 0.000 0.876 29 N CB 0.125 38.546 38.487 -0.109 0.000 0.979 29 N HN -0.352 7.912 8.380 -0.167 0.017 0.432 30 M N -1.577 117.940 119.600 -0.138 0.000 2.213 30 M HA -0.203 4.245 4.480 -0.053 0.000 0.263 30 M C 0.149 176.384 176.300 -0.109 0.000 1.062 30 M CA 1.729 56.979 55.300 -0.083 0.000 1.105 30 M CB 0.304 32.903 32.600 -0.002 0.000 1.385 30 M HN -0.349 7.630 8.290 -0.152 0.219 0.417 31 L N 0.000 121.093 121.223 -0.216 0.000 2.949 31 L HA 0.000 4.277 4.340 -0.105 0.000 0.249 31 L CA 0.000 54.731 54.840 -0.182 0.000 0.813 31 L CB 0.000 41.890 42.059 -0.282 0.000 0.961 31 L HN 0.000 8.010 8.230 -0.336 0.018 0.502