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 2a2v_1_A DATA FIRST_RESID 1 DATA SEQUENCE EcRKMFGGcS VDSDccAHLG cKPTLKYcAW DGTF 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 E HA 0.000 4.364 4.350 0.024 0.000 0.291 1 E C 0.000 176.611 176.600 0.018 0.000 1.382 1 E CA 0.000 56.411 56.400 0.018 0.000 0.976 1 E CB 0.000 29.709 29.700 0.015 0.000 0.812 2 c N -1.798 116.815 118.600 0.021 0.000 2.478 2 c HA 0.411 4.985 4.570 0.006 0.000 0.379 2 c C -0.548 173.564 174.090 0.037 0.000 1.470 2 c CA -1.868 54.472 56.329 0.017 0.000 2.066 2 c CB 0.721 43.236 42.510 0.007 0.000 2.001 2 c HN 0.072 8.318 8.230 0.026 0.000 0.550 3 R N -0.159 120.363 120.500 0.037 0.000 2.643 3 R HA 0.189 4.570 4.340 0.069 0.000 0.272 3 R C -1.138 175.225 176.300 0.105 0.000 0.995 3 R CA -0.113 56.025 56.100 0.063 0.000 1.032 3 R CB 1.805 32.133 30.300 0.047 0.000 1.126 3 R HN 0.170 8.504 8.270 0.016 -0.055 0.505 4 K N 0.580 121.061 120.400 0.136 0.000 2.149 4 K HA 0.217 4.718 4.320 0.302 0.000 0.241 4 K C -0.974 175.730 176.600 0.174 0.000 1.083 4 K CA -1.686 54.727 56.287 0.210 0.000 0.885 4 K CB 2.086 34.694 32.500 0.179 0.000 1.374 4 K HN 0.113 8.435 8.250 0.120 0.000 0.511 5 M N -0.877 118.818 119.600 0.158 0.000 2.248 5 M HA -0.271 4.311 4.480 -0.145 -0.190 0.343 5 M C 0.422 176.690 176.300 -0.053 0.000 1.243 5 M CA 2.245 57.484 55.300 -0.101 0.000 1.025 5 M CB 0.180 32.692 32.600 -0.146 0.000 1.759 5 M HN 0.001 8.413 8.290 0.202 0.000 0.452 6 F N -0.849 119.185 119.950 0.141 0.000 3.074 6 F HA -0.366 4.140 4.527 -0.034 0.000 0.287 6 F C -0.200 175.647 175.800 0.080 0.000 0.932 6 F CA 0.438 58.459 58.000 0.035 0.000 0.995 6 F CB -2.676 36.302 39.000 -0.036 0.000 0.966 6 F HN 0.235 8.192 8.300 -0.572 0.000 0.721 7 G N -2.580 106.348 108.800 0.212 0.000 2.510 7 G HA2 -0.025 4.025 3.960 0.150 0.000 0.212 7 G HA3 -0.025 4.014 3.960 0.132 0.000 0.212 7 G C -0.424 174.563 174.900 0.145 0.000 1.151 7 G CA 0.519 45.713 45.100 0.158 0.000 0.817 7 G HN -0.359 8.037 8.290 0.190 0.008 0.534 8 G N -0.638 108.265 108.800 0.173 0.000 3.355 8 G HA2 -0.187 4.119 3.960 0.196 0.000 0.686 8 G HA3 -0.187 3.847 3.960 0.124 0.000 0.686 8 G C -1.484 173.469 174.900 0.088 0.000 1.097 8 G CA -0.666 44.523 45.100 0.147 0.000 0.881 8 G HN -0.383 8.031 8.290 0.208 0.000 0.550 9 c N 0.355 118.994 118.600 0.064 0.000 3.251 9 c HA 0.498 5.081 4.570 0.022 0.000 0.376 9 c C -2.223 171.868 174.090 0.002 0.000 1.791 9 c CA -2.154 54.187 56.329 0.020 0.000 1.163 9 c CB 1.930 44.438 42.510 -0.003 0.000 2.128 9 c HN -0.022 8.140 8.230 0.080 0.116 0.429 10 S N -1.051 114.639 115.700 -0.016 0.000 3.171 10 S HA 0.099 4.557 4.470 -0.019 0.000 0.258 10 S C -0.676 173.900 174.600 -0.040 0.000 1.083 10 S CA 0.750 58.937 58.200 -0.022 0.000 0.801 10 S CB 0.934 64.127 63.200 -0.012 0.000 0.831 10 S HN 0.088 8.386 8.310 -0.020 0.000 0.462 11 V N -2.576 117.313 119.914 -0.042 0.000 2.850 11 V HA 0.343 4.431 4.120 -0.054 0.000 0.315 11 V C -0.138 175.915 176.094 -0.068 0.000 1.064 11 V CA -2.152 60.117 62.300 -0.052 0.000 0.979 11 V CB 3.166 34.964 31.823 -0.042 0.000 1.039 11 V HN -0.671 7.498 8.190 -0.035 0.000 0.452 12 D N 0.543 120.896 120.400 -0.078 0.000 2.182 12 D HA -0.304 4.352 4.640 -0.113 -0.083 0.201 12 D C 0.547 176.791 176.300 -0.093 0.000 0.986 12 D CA 2.570 56.512 54.000 -0.096 0.000 0.847 12 D CB -0.058 40.685 40.800 -0.094 0.000 0.942 12 D HN 0.416 8.743 8.370 -0.071 0.000 0.467 13 S N 0.002 115.657 115.700 -0.075 0.000 2.994 13 S HA -0.016 4.403 4.470 -0.085 0.000 0.247 13 S C -1.181 173.384 174.600 -0.060 0.000 1.323 13 S CA 0.295 58.452 58.200 -0.071 0.000 1.246 13 S CB -0.645 62.519 63.200 -0.059 0.000 0.994 13 S HN -0.026 8.225 8.310 -0.067 0.019 0.484 14 D N 0.556 120.919 120.400 -0.061 0.000 2.582 14 D HA 0.207 4.826 4.640 -0.035 0.000 0.246 14 D C -1.440 174.837 176.300 -0.038 0.000 1.334 14 D CA -0.286 53.689 54.000 -0.042 0.000 0.805 14 D CB 1.667 42.446 40.800 -0.034 0.000 1.087 14 D HN -0.456 7.777 8.370 -0.075 0.092 0.499 15 c N -4.062 114.501 118.600 -0.061 0.000 3.213 15 c HA 0.214 4.844 4.570 -0.019 -0.072 0.319 15 c C -0.838 173.201 174.090 -0.086 0.000 1.386 15 c CA -1.981 54.315 56.329 -0.055 0.000 1.494 15 c CB 2.070 44.536 42.510 -0.074 0.000 1.905 15 c HN -0.571 7.610 8.230 -0.081 0.000 0.456 16 c N 0.832 119.389 118.600 -0.071 0.000 2.769 16 c HA 0.098 4.611 4.570 -0.094 0.000 0.296 16 c C -0.444 173.476 174.090 -0.284 0.000 1.538 16 c CA 0.144 56.407 56.329 -0.110 0.000 2.178 16 c CB 1.262 43.775 42.510 0.005 0.000 2.077 16 c HN 0.393 8.612 8.230 -0.018 0.000 0.648 17 A N 0.015 122.596 122.820 -0.398 0.000 2.448 17 A HA -0.187 3.792 4.320 -0.568 0.000 0.239 17 A C -0.964 175.969 177.584 -1.086 0.000 1.080 17 A CA 1.047 52.628 52.037 -0.761 0.000 0.779 17 A CB 0.320 18.738 19.000 -0.970 0.000 1.026 17 A HN 0.157 8.137 8.150 -0.283 0.000 0.499 18 H N -6.733 111.979 119.070 -0.596 0.000 2.899 18 H HA -0.342 3.837 4.556 -0.629 0.000 0.282 18 H C -1.463 173.135 175.328 -1.217 0.000 1.198 18 H CA 1.308 56.781 56.048 -0.959 0.000 1.140 18 H CB -2.296 26.695 29.762 -1.284 0.000 1.317 18 H HN 0.201 8.037 8.280 -0.740 0.000 0.375 19 L N -3.820 117.005 121.223 -0.665 0.000 2.371 19 L HA 0.198 4.282 4.340 -0.426 0.000 0.262 19 L C -0.954 175.743 176.870 -0.289 0.000 1.006 19 L CA -1.131 53.450 54.840 -0.433 0.000 0.818 19 L CB 3.804 45.687 42.059 -0.294 0.000 1.354 19 L HN -0.875 6.995 8.230 -0.546 0.033 0.415 20 G N 0.800 109.460 108.800 -0.233 0.000 2.733 20 G HA2 0.201 4.048 3.960 -0.187 0.000 0.289 20 G HA3 0.201 4.033 3.960 -0.213 0.000 0.289 20 G C -1.497 173.274 174.900 -0.214 0.000 1.473 20 G CA -0.379 44.596 45.100 -0.208 0.000 1.123 20 G HN -0.556 7.679 8.290 -0.214 -0.073 0.544 21 c N 6.172 124.662 118.600 -0.184 0.000 2.648 21 c HA -0.071 4.450 4.570 -0.232 -0.090 0.406 21 c C 0.297 174.228 174.090 -0.263 0.000 1.406 21 c CA -0.519 55.686 56.329 -0.208 0.000 1.610 21 c CB -1.778 40.653 42.510 -0.132 0.000 2.451 21 c HN 0.496 8.633 8.230 -0.154 0.000 0.608 22 K N 9.496 129.637 120.400 -0.432 0.000 2.484 22 K HA 0.084 4.219 4.320 -0.309 0.000 0.280 22 K C -0.358 176.109 176.600 -0.221 0.000 1.013 22 K CA -1.388 54.665 56.287 -0.391 0.000 1.029 22 K CB -0.273 31.813 32.500 -0.690 0.000 0.902 22 K HN 0.255 8.132 8.250 -0.621 0.000 0.481 23 P HA -0.024 4.345 4.420 -0.085 0.000 0.215 23 P C 0.066 177.328 177.300 -0.062 0.000 1.157 23 P CA 1.585 64.631 63.100 -0.090 0.000 0.856 23 P CB 0.104 31.761 31.700 -0.072 0.000 0.786 24 T N -0.692 113.831 114.554 -0.053 0.000 2.904 24 T HA -0.174 4.170 4.350 -0.009 0.000 0.267 24 T C 0.194 174.895 174.700 0.003 0.000 1.059 24 T CA 2.205 64.296 62.100 -0.015 0.000 1.137 24 T CB -0.087 68.782 68.868 0.001 0.000 0.879 24 T HN 0.273 8.474 8.240 -0.065 0.000 0.467 25 L N 0.213 121.424 121.223 -0.019 0.000 2.935 25 L HA 0.266 4.668 4.340 0.102 0.000 0.214 25 L C -0.857 176.014 176.870 0.001 0.000 1.574 25 L CA -0.765 54.106 54.840 0.052 0.000 1.628 25 L CB 1.552 43.705 42.059 0.158 0.000 2.455 25 L HN -0.656 7.526 8.230 -0.080 0.000 0.578 26 K N -2.482 117.967 120.400 0.081 0.000 3.439 26 K HA 0.249 4.549 4.320 -0.033 0.000 0.170 26 K C -1.522 175.163 176.600 0.141 0.000 1.035 26 K CA -0.505 55.813 56.287 0.052 0.000 0.794 26 K CB -0.148 32.405 32.500 0.088 0.000 0.795 26 K HN -0.057 8.373 8.250 0.301 0.000 0.519 27 Y N -5.645 114.667 120.300 0.020 0.000 2.638 27 Y HA 0.312 4.946 4.550 0.025 -0.068 0.335 27 Y C -2.479 173.404 175.900 -0.028 0.000 1.155 27 Y CA -1.713 56.398 58.100 0.019 0.000 1.046 27 Y CB 1.816 40.317 38.460 0.067 0.000 1.303 27 Y HN -0.773 7.202 8.280 -0.507 0.000 0.460 28 c N 0.991 119.655 118.600 0.107 0.000 2.540 28 c HA -0.017 4.518 4.570 -0.129 -0.042 0.377 28 c C -0.479 173.637 174.090 0.044 0.000 1.274 28 c CA -0.049 56.271 56.329 -0.014 0.000 1.718 28 c CB -2.108 40.417 42.510 0.026 0.000 2.391 28 c HN 1.067 9.415 8.230 0.196 0.000 0.565 29 A N 5.400 128.158 122.820 -0.103 0.000 2.391 29 A HA 0.181 4.586 4.320 0.142 0.000 0.316 29 A C -1.431 176.112 177.584 -0.069 0.000 1.381 29 A CA -1.284 50.748 52.037 -0.008 0.000 0.998 29 A CB 0.327 19.265 19.000 -0.105 0.000 1.147 29 A HN 0.461 8.362 8.150 -0.240 0.105 0.545 30 W N 5.435 126.640 121.300 -0.157 0.000 2.347 30 W HA -0.266 4.567 4.660 -0.096 -0.231 0.333 30 W C -0.882 175.423 176.519 -0.356 0.000 1.383 30 W CA 1.091 58.359 57.345 -0.128 0.000 1.283 30 W CB 0.075 29.531 29.460 -0.007 0.000 1.253 30 W HN -0.067 8.231 8.180 0.197 0.000 0.563 31 D N 6.563 126.721 120.400 -0.403 0.000 2.849 31 D HA 0.189 3.909 4.640 -1.533 0.000 0.314 31 D C 0.034 176.237 176.300 -0.161 0.000 1.210 31 D CA -0.387 53.207 54.000 -0.677 0.000 0.756 31 D CB 1.727 42.104 40.800 -0.706 0.000 1.222 31 D HN -0.335 7.708 8.370 -0.545 0.000 0.521 32 G N 0.066 108.965 108.800 0.166 0.000 2.425 32 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.213 32 G HA3 -0.188 3.916 3.960 0.239 0.000 0.213 32 G C 0.463 175.491 174.900 0.213 0.000 1.201 32 G CA 1.515 46.705 45.100 0.149 0.000 0.799 32 G HN 0.420 9.020 8.290 0.517 0.000 0.534 33 T N -1.339 113.438 114.554 0.372 0.000 3.207 33 T HA 0.056 4.508 4.350 0.170 0.000 0.229 33 T C 0.260 175.186 174.700 0.377 0.000 0.999 33 T CA 0.326 62.587 62.100 0.268 0.000 1.386 33 T CB 0.342 69.315 68.868 0.175 0.000 1.130 33 T HN -0.114 8.445 8.240 0.532 0.000 0.435 34 F N 0.000 119.989 119.950 0.065 0.000 2.286 34 F HA 0.000 4.560 4.527 0.055 0.000 0.279 34 F CA 0.000 58.032 58.000 0.054 0.000 1.383 34 F CB 0.000 39.037 39.000 0.062 0.000 1.145 34 F HN 0.000 8.435 8.300 0.224 0.000 0.574