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 2jdi_1_I DATA FIRST_RESID 1 DATA SEQUENCE VAYWRQAGLS YIRYSQICAK AVRDA 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 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 1 V C 0.000 175.935 176.094 -0.266 0.000 1.182 1 V CA 0.000 62.171 62.300 -0.215 0.000 1.235 1 V CB 0.000 31.727 31.823 -0.161 0.000 1.184 2 A N 3.005 125.524 122.820 -0.503 0.000 2.269 2 A HA 0.815 5.135 4.320 -0.000 0.000 0.319 2 A C 0.538 177.770 177.584 -0.587 0.000 1.110 2 A CA -0.053 51.614 52.037 -0.617 0.000 0.847 2 A CB 0.579 18.908 19.000 -1.118 0.000 1.161 2 A HN 1.633 9.783 8.150 -0.000 0.000 0.497 3 Y N -0.548 119.589 120.300 -0.272 0.000 2.207 3 Y HA -0.223 4.327 4.550 -0.000 0.000 0.287 3 Y C 1.970 177.853 175.900 -0.029 0.000 1.156 3 Y CA 1.593 59.640 58.100 -0.088 0.000 1.182 3 Y CB -0.714 37.776 38.460 0.051 0.000 0.979 3 Y HN 0.752 9.032 8.280 -0.000 0.000 0.521 4 W N 1.348 122.368 121.300 -0.468 0.000 2.388 4 W HA 0.050 4.710 4.660 -0.000 0.000 0.294 4 W C 0.926 177.400 176.519 -0.075 0.000 1.212 4 W CA 0.559 57.783 57.345 -0.202 0.000 1.271 4 W CB -1.019 28.291 29.460 -0.250 0.000 1.126 4 W HN 0.035 8.215 8.180 -0.000 0.000 0.535 5 R N 2.133 122.305 120.500 -0.547 0.000 4.138 5 R HA 0.047 4.387 4.340 -0.000 0.000 0.206 5 R C 1.026 177.183 176.300 -0.239 0.000 1.667 5 R CA 0.162 56.041 56.100 -0.369 0.000 1.481 5 R CB 0.122 30.028 30.300 -0.656 0.000 1.388 5 R HN 0.124 8.394 8.270 -0.000 0.000 0.776 6 Q N 0.404 120.149 119.800 -0.091 0.000 2.474 6 Q HA 0.315 4.655 4.340 -0.000 0.000 0.191 6 Q C -0.745 175.253 176.000 -0.002 0.000 0.700 6 Q CA 0.571 56.347 55.803 -0.045 0.000 0.849 6 Q CB 0.732 29.465 28.738 -0.008 0.000 1.232 6 Q HN 0.366 8.636 8.270 -0.000 0.000 0.563 7 A N 0.750 123.589 122.820 0.032 0.000 2.322 7 A HA 0.707 5.026 4.320 -0.000 0.000 0.327 7 A C 0.430 178.051 177.584 0.062 0.000 1.394 7 A CA 0.116 52.178 52.037 0.041 0.000 0.921 7 A CB -0.465 18.562 19.000 0.045 0.000 1.153 7 A HN 0.709 8.859 8.150 -0.000 0.000 0.523 8 G N 0.472 109.306 108.800 0.056 0.000 2.593 8 G HA2 0.091 4.051 3.960 -0.000 0.000 0.237 8 G HA3 0.091 4.051 3.960 -0.000 0.000 0.237 8 G C -0.838 174.119 174.900 0.094 0.000 1.312 8 G CA 0.069 45.219 45.100 0.083 0.000 0.896 8 G HN 1.354 9.644 8.290 -0.000 0.000 0.574 9 L N -0.331 121.007 121.223 0.191 0.000 2.350 9 L HA 0.813 5.152 4.340 -0.000 0.000 0.260 9 L C 0.865 177.946 176.870 0.351 0.000 1.015 9 L CA -0.065 54.922 54.840 0.244 0.000 0.821 9 L CB 1.760 43.986 42.059 0.279 0.000 1.370 9 L HN 1.096 9.326 8.230 -0.000 0.000 0.416 10 S N -0.022 115.826 115.700 0.247 0.000 2.614 10 S HA 0.100 4.570 4.470 -0.000 0.000 0.265 10 S C 0.747 175.507 174.600 0.267 0.000 1.303 10 S CA 0.160 58.519 58.200 0.265 0.000 1.000 10 S CB 0.258 63.549 63.200 0.151 0.000 0.935 10 S HN 0.506 8.816 8.310 -0.000 0.000 0.551 11 Y N 2.693 123.075 120.300 0.137 0.000 2.509 11 Y HA 0.026 4.576 4.550 0.000 0.000 0.293 11 Y C 1.546 177.406 175.900 -0.067 0.000 1.133 11 Y CA 1.118 59.155 58.100 -0.104 0.000 1.283 11 Y CB -0.072 38.377 38.460 -0.018 0.000 1.001 11 Y HN 0.601 8.881 8.280 -0.000 0.000 0.555 12 I N -0.051 120.523 120.570 0.006 0.000 2.315 12 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 12 I C 2.392 178.435 176.117 -0.123 0.000 1.117 12 I CA 1.257 62.526 61.300 -0.051 0.000 1.404 12 I CB -1.125 36.886 38.000 0.019 0.000 1.071 12 I HN 0.177 8.387 8.210 -0.000 0.000 0.419 13 R N 0.612 121.054 120.500 -0.097 0.000 2.073 13 R HA -0.207 4.133 4.340 -0.000 0.000 0.229 13 R C 2.466 178.634 176.300 -0.221 0.000 1.120 13 R CA 1.335 57.368 56.100 -0.111 0.000 0.967 13 R CB -1.047 29.231 30.300 -0.037 0.000 0.862 13 R HN 0.311 8.581 8.270 -0.000 0.000 0.436 14 Y N 0.144 120.137 120.300 -0.511 0.000 2.081 14 Y HA -0.269 4.281 4.550 -0.000 0.000 0.280 14 Y C 2.549 178.058 175.900 -0.651 0.000 1.163 14 Y CA 2.376 60.018 58.100 -0.763 0.000 1.135 14 Y CB -0.716 36.906 38.460 -1.398 0.000 0.970 14 Y HN 0.198 8.478 8.280 -0.000 0.000 0.498 15 S N -0.414 114.963 115.700 -0.538 0.000 2.356 15 S HA -0.319 4.150 4.470 -0.000 0.000 0.223 15 S C 2.117 176.533 174.600 -0.307 0.000 1.032 15 S CA 1.680 59.612 58.200 -0.446 0.000 1.005 15 S CB -0.599 62.364 63.200 -0.396 0.000 0.867 15 S HN 0.728 9.038 8.310 -0.000 0.000 0.449 16 Q N 0.055 119.709 119.800 -0.243 0.000 2.096 16 Q HA -0.172 4.168 4.340 -0.000 0.000 0.208 16 Q C 2.039 177.927 176.000 -0.186 0.000 0.993 16 Q CA 2.193 57.894 55.803 -0.171 0.000 0.862 16 Q CB -0.274 28.387 28.738 -0.128 0.000 0.915 16 Q HN 0.677 8.947 8.270 -0.000 0.000 0.416 17 I N -0.370 120.052 120.570 -0.247 0.000 2.163 17 I HA -0.329 3.841 4.170 -0.000 0.000 0.240 17 I C 2.527 178.491 176.117 -0.255 0.000 1.081 17 I CA 0.768 61.926 61.300 -0.236 0.000 1.353 17 I CB -0.335 37.507 38.000 -0.263 0.000 1.054 17 I HN 0.383 8.593 8.210 -0.000 0.000 0.407 18 C N 0.901 119.979 119.300 -0.371 0.000 2.413 18 C HA -0.203 4.257 4.460 -0.000 0.000 0.276 18 C C 3.205 178.082 174.990 -0.187 0.000 1.248 18 C CA 0.940 59.771 59.018 -0.312 0.000 1.742 18 C CB -1.386 26.110 27.740 -0.407 0.000 2.017 18 C HN 0.614 8.844 8.230 -0.000 0.000 0.481 19 A N 0.073 122.791 122.820 -0.170 0.000 1.908 19 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 19 A C 2.271 179.801 177.584 -0.090 0.000 1.181 19 A CA 1.989 53.961 52.037 -0.110 0.000 0.627 19 A CB -0.577 18.364 19.000 -0.098 0.000 0.818 19 A HN 0.674 8.824 8.150 -0.000 0.000 0.445 20 K N -0.585 119.755 120.400 -0.100 0.000 2.148 20 K HA -0.011 4.309 4.320 -0.000 0.000 0.204 20 K C 2.121 178.679 176.600 -0.071 0.000 1.050 20 K CA 0.969 57.209 56.287 -0.078 0.000 0.942 20 K CB -0.231 32.221 32.500 -0.079 0.000 0.724 20 K HN 0.416 8.666 8.250 -0.000 0.000 0.446 21 A N 0.517 123.285 122.820 -0.087 0.000 2.015 21 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 21 A C 2.106 179.656 177.584 -0.057 0.000 1.163 21 A CA 1.030 53.024 52.037 -0.073 0.000 0.646 21 A CB -0.229 18.718 19.000 -0.089 0.000 0.806 21 A HN 0.126 8.276 8.150 -0.000 0.000 0.448 22 V N -0.119 119.760 119.914 -0.059 0.000 2.488 22 V HA -0.182 3.938 4.120 -0.000 0.000 0.246 22 V C 2.537 178.610 176.094 -0.035 0.000 1.046 22 V CA 1.879 64.153 62.300 -0.043 0.000 1.053 22 V CB -0.736 31.061 31.823 -0.042 0.000 0.679 22 V HN 0.513 8.703 8.190 -0.000 0.000 0.458 23 R N 0.119 120.596 120.500 -0.038 0.000 2.115 23 R HA -0.105 4.235 4.340 -0.000 0.000 0.230 23 R C 1.775 178.059 176.300 -0.028 0.000 1.111 23 R CA 1.405 57.487 56.100 -0.031 0.000 0.976 23 R CB -0.281 29.999 30.300 -0.033 0.000 0.870 23 R HN 0.489 8.759 8.270 -0.000 0.000 0.445 24 D N 0.283 120.664 120.400 -0.032 0.000 2.347 24 D HA 0.054 4.694 4.640 -0.000 0.000 0.215 24 D C 0.518 176.804 176.300 -0.024 0.000 0.976 24 D CA 0.507 54.491 54.000 -0.028 0.000 0.884 24 D CB 0.220 41.002 40.800 -0.031 0.000 0.915 24 D HN 0.197 8.567 8.370 -0.000 0.000 0.526 25 A N 0.000 122.805 122.820 -0.024 0.000 0.000 25 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 25 A CA 0.000 52.025 52.037 -0.020 0.000 0.000 25 A CB 0.000 18.988 19.000 -0.021 0.000 0.000 25 A HN 0.000 8.150 8.150 -0.000 0.000 0.000