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 2xf5_1_D DATA FIRST_RESID 3 DATA SEQUENCE ESLLYGYFLD SWLDGTASEE XXRVAVNAGD LTQEEADKIX SYPWGAWN 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.613 176.600 0.021 0.000 1.382 3 E CA 0.000 56.371 56.400 -0.048 0.000 0.976 3 E CB 0.000 29.643 29.700 -0.095 0.000 0.812 4 S N 4.490 120.230 115.700 0.067 0.000 2.560 4 S HA 0.033 4.503 4.470 -0.000 0.000 0.284 4 S C 1.344 176.035 174.600 0.152 0.000 1.327 4 S CA -0.440 57.831 58.200 0.118 0.000 1.055 4 S CB 0.760 64.059 63.200 0.165 0.000 0.868 4 S HN 0.558 nan 8.310 nan 0.000 0.506 5 L N 2.601 123.894 121.223 0.117 0.000 2.079 5 L HA -0.079 4.261 4.340 -0.000 0.000 0.210 5 L C 1.332 178.280 176.870 0.130 0.000 1.081 5 L CA 1.928 56.827 54.840 0.099 0.000 0.752 5 L CB -0.527 41.566 42.059 0.058 0.000 0.896 5 L HN 0.691 nan 8.230 nan 0.000 0.433 6 L N -1.976 119.357 121.223 0.183 0.000 2.629 6 L HA -0.087 4.253 4.340 -0.000 0.000 0.230 6 L C 1.901 178.966 176.870 0.325 0.000 1.151 6 L CA -0.323 54.642 54.840 0.209 0.000 0.924 6 L CB -0.469 41.715 42.059 0.207 0.000 1.137 6 L HN 0.153 nan 8.230 nan 0.000 0.457 7 Y N 1.638 122.056 120.300 0.197 0.000 2.053 7 Y HA -0.269 4.281 4.550 0.000 0.000 0.277 7 Y C 2.313 178.289 175.900 0.126 0.000 1.159 7 Y CA 1.953 60.153 58.100 0.167 0.000 1.125 7 Y CB -0.414 38.102 38.460 0.093 0.000 0.969 7 Y HN 0.165 nan 8.280 nan 0.000 0.492 8 G N -1.370 107.492 108.800 0.104 0.000 2.440 8 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.218 8 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.218 8 G C 1.589 176.457 174.900 -0.054 0.000 1.154 8 G CA 1.054 46.160 45.100 0.009 0.000 0.767 8 G HN 0.595 nan 8.290 nan 0.000 0.552 9 Y N 0.718 120.930 120.300 -0.147 0.000 2.145 9 Y HA -0.059 4.491 4.550 -0.000 0.000 0.286 9 Y C 2.339 178.043 175.900 -0.326 0.000 1.145 9 Y CA 1.559 59.501 58.100 -0.263 0.000 1.148 9 Y CB -0.323 37.907 38.460 -0.383 0.000 0.981 9 Y HN 0.162 nan 8.280 nan 0.000 0.507 10 F N -0.911 118.962 119.950 -0.128 0.000 2.259 10 F HA -0.110 4.417 4.527 -0.000 0.000 0.298 10 F C 2.136 177.770 175.800 -0.276 0.000 1.088 10 F CA 0.978 58.856 58.000 -0.204 0.000 1.358 10 F CB -0.942 38.012 39.000 -0.077 0.000 1.040 10 F HN 0.162 nan 8.300 nan 0.000 0.505 11 L N 0.645 121.702 121.223 -0.277 0.000 2.017 11 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 11 L C 1.954 178.639 176.870 -0.309 0.000 1.073 11 L CA 2.084 56.678 54.840 -0.411 0.000 0.745 11 L CB -1.079 40.592 42.059 -0.646 0.000 0.894 11 L HN 0.136 nan 8.230 nan 0.000 0.432 12 D N -1.192 119.045 120.400 -0.272 0.000 2.123 12 D HA -0.216 4.424 4.640 -0.000 0.000 0.196 12 D C 2.281 178.440 176.300 -0.236 0.000 0.992 12 D CA 1.503 55.371 54.000 -0.220 0.000 0.833 12 D CB -0.061 40.652 40.800 -0.145 0.000 0.954 12 D HN 0.570 nan 8.370 nan 0.000 0.455 13 S N -0.744 114.797 115.700 -0.265 0.000 2.402 13 S HA -0.167 4.303 4.470 -0.000 0.000 0.229 13 S C 2.144 176.688 174.600 -0.093 0.000 1.021 13 S CA 0.557 58.636 58.200 -0.201 0.000 0.974 13 S CB -1.038 62.025 63.200 -0.229 0.000 0.800 13 S HN 0.582 nan 8.310 nan 0.000 0.484 14 W N 2.123 123.288 121.300 -0.225 0.000 2.409 14 W HA 0.055 4.716 4.660 0.000 0.000 0.299 14 W C 1.658 177.934 176.519 -0.406 0.000 1.203 14 W CA 0.670 57.906 57.345 -0.182 0.000 1.298 14 W CB -0.317 29.070 29.460 -0.122 0.000 1.127 14 W HN 0.331 nan 8.180 nan 0.000 0.528 15 L N 1.220 122.222 121.223 -0.369 0.000 2.141 15 L HA -0.222 4.118 4.340 -0.000 0.000 0.209 15 L C 2.013 178.512 176.870 -0.619 0.000 1.094 15 L CA 1.881 56.294 54.840 -0.711 0.000 0.763 15 L CB -0.845 40.428 42.059 -1.309 0.000 0.908 15 L HN -0.054 nan 8.230 nan 0.000 0.437 16 D N -0.758 119.394 120.400 -0.414 0.000 2.339 16 D HA 0.037 4.677 4.640 -0.000 0.000 0.217 16 D C 1.398 177.415 176.300 -0.472 0.000 1.050 16 D CA 0.647 54.487 54.000 -0.267 0.000 0.856 16 D CB 0.117 40.874 40.800 -0.072 0.000 0.922 16 D HN 0.203 nan 8.370 nan 0.000 0.518 17 G N 0.331 108.645 108.800 -0.810 0.000 2.143 17 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.248 17 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.248 17 G C 1.055 175.716 174.900 -0.397 0.000 0.991 17 G CA 1.068 45.436 45.100 -1.220 0.000 0.689 17 G HN 0.590 nan 8.290 nan 0.000 0.522 18 T N -2.747 111.683 114.554 -0.207 0.000 2.937 18 T HA 0.574 4.924 4.350 -0.000 0.000 0.260 18 T C 1.446 176.203 174.700 0.095 0.000 1.051 18 T CA 1.580 63.664 62.100 -0.027 0.000 1.141 18 T CB 0.239 69.075 68.868 -0.054 0.000 0.879 18 T HN 1.642 nan 8.240 nan 0.000 0.459 19 A N 2.013 124.914 122.820 0.134 0.000 2.327 19 A HA 0.677 4.997 4.320 -0.000 0.000 0.283 19 A C 0.568 178.378 177.584 0.377 0.000 1.127 19 A CA -0.539 51.658 52.037 0.267 0.000 0.810 19 A CB 0.637 19.843 19.000 0.344 0.000 1.066 19 A HN 0.660 nan 8.150 nan 0.000 0.492 20 S N 0.563 116.434 115.700 0.285 0.000 2.747 20 S HA 0.398 4.868 4.470 -0.000 0.000 0.300 20 S C 0.799 175.592 174.600 0.323 0.000 1.121 20 S CA 0.003 58.310 58.200 0.179 0.000 0.995 20 S CB 1.257 64.491 63.200 0.056 0.000 1.113 20 S HN 0.802 nan 8.310 nan 0.000 0.547 21 E N 0.266 120.628 120.200 0.270 0.000 2.153 21 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 21 E C -0.013 176.643 176.600 0.092 0.000 0.988 21 E CA 0.987 57.517 56.400 0.218 0.000 0.811 21 E CB -0.075 29.706 29.700 0.135 0.000 0.746 21 E HN 0.681 nan 8.360 nan 0.000 0.466 26 V N 2.333 122.213 119.914 -0.057 0.000 2.295 26 V HA -0.154 3.966 4.120 -0.000 0.000 0.246 26 V C 2.535 178.578 176.094 -0.085 0.000 1.049 26 V CA 2.496 64.771 62.300 -0.042 0.000 1.024 26 V CB -0.769 31.052 31.823 -0.004 0.000 0.648 26 V HN 0.408 nan 8.190 nan 0.000 0.447 27 A N -0.300 122.402 122.820 -0.197 0.000 1.908 27 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 27 A C 2.396 179.858 177.584 -0.204 0.000 1.181 27 A CA 2.197 54.032 52.037 -0.337 0.000 0.627 27 A CB -0.676 17.775 19.000 -0.914 0.000 0.818 27 A HN 0.344 nan 8.150 nan 0.000 0.445 28 V N 0.616 120.431 119.914 -0.165 0.000 2.358 28 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 28 V C 2.424 178.484 176.094 -0.057 0.000 1.047 28 V CA 2.255 64.497 62.300 -0.096 0.000 1.035 28 V CB -1.063 30.709 31.823 -0.085 0.000 0.658 28 V HN 0.774 nan 8.190 nan 0.000 0.452 29 N N 0.934 119.603 118.700 -0.051 0.000 2.104 29 N HA -0.168 4.572 4.740 -0.000 0.000 0.190 29 N C 1.654 177.153 175.510 -0.018 0.000 1.024 29 N CA 1.768 54.801 53.050 -0.028 0.000 0.853 29 N CB -0.320 38.154 38.487 -0.022 0.000 1.008 29 N HN 0.410 nan 8.380 nan 0.000 0.424 30 A N -0.972 121.837 122.820 -0.019 0.000 2.067 30 A HA 0.233 4.553 4.320 -0.000 0.000 0.219 30 A C 1.695 179.284 177.584 0.008 0.000 1.158 30 A CA 1.289 53.327 52.037 0.002 0.000 0.661 30 A CB -0.867 18.144 19.000 0.017 0.000 0.801 30 A HN 0.662 nan 8.150 nan 0.000 0.452 31 G N -1.134 107.665 108.800 -0.003 0.000 2.141 31 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.242 31 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.242 31 G C 0.312 175.228 174.900 0.027 0.000 0.982 31 G CA 0.565 45.669 45.100 0.007 0.000 0.662 31 G HN 0.429 nan 8.290 nan 0.000 0.527 32 D N -0.143 120.277 120.400 0.034 0.000 2.348 32 D HA 0.243 4.883 4.640 -0.000 0.000 0.211 32 D C 1.237 177.600 176.300 0.105 0.000 0.998 32 D CA 0.731 54.794 54.000 0.104 0.000 0.873 32 D CB 0.540 41.464 40.800 0.206 0.000 0.925 32 D HN 0.500 nan 8.370 nan 0.000 0.524 33 L N -0.226 121.001 121.223 0.007 0.000 2.424 33 L HA 0.277 4.617 4.340 -0.000 0.000 0.258 33 L C 0.196 177.067 176.870 0.001 0.000 0.995 33 L CA -0.823 54.029 54.840 0.019 0.000 0.821 33 L CB 2.398 44.412 42.059 -0.074 0.000 1.383 33 L HN -0.195 nan 8.230 nan 0.000 0.410 34 T N -2.539 112.029 114.554 0.023 0.000 2.874 34 T HA 0.153 4.503 4.350 -0.000 0.000 0.281 34 T C 0.554 175.247 174.700 -0.011 0.000 0.994 34 T CA -0.400 61.702 62.100 0.003 0.000 1.015 34 T CB 1.724 70.596 68.868 0.006 0.000 1.028 34 T HN 0.587 nan 8.240 nan 0.000 0.523 35 Q N 0.231 120.019 119.800 -0.021 0.000 2.124 35 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 35 Q C 2.119 178.105 176.000 -0.025 0.000 0.977 35 Q CA 1.886 57.671 55.803 -0.031 0.000 0.850 35 Q CB -0.467 28.253 28.738 -0.029 0.000 0.901 35 Q HN 0.846 nan 8.270 nan 0.000 0.429 36 E N -0.068 120.124 120.200 -0.013 0.000 2.085 36 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 36 E C 1.922 178.530 176.600 0.014 0.000 0.994 36 E CA 1.436 57.831 56.400 -0.009 0.000 0.801 36 E CB -0.006 29.686 29.700 -0.013 0.000 0.743 36 E HN 0.550 nan 8.360 nan 0.000 0.453 37 E N 0.276 120.502 120.200 0.044 0.000 2.072 37 E HA -0.132 4.218 4.350 -0.000 0.000 0.190 37 E C 2.047 178.720 176.600 0.122 0.000 0.982 37 E CA 0.777 57.274 56.400 0.161 0.000 0.803 37 E CB -0.079 29.768 29.700 0.245 0.000 0.755 37 E HN 0.192 nan 8.360 nan 0.000 0.453 38 A N 1.743 124.561 122.820 -0.003 0.000 1.908 38 A HA -0.245 4.074 4.320 -0.000 0.000 0.218 38 A C 1.743 179.236 177.584 -0.153 0.000 1.181 38 A CA 1.850 53.819 52.037 -0.114 0.000 0.627 38 A CB -0.416 18.506 19.000 -0.129 0.000 0.818 38 A HN 0.118 nan 8.150 nan 0.000 0.445 39 D N -0.630 119.717 120.400 -0.088 0.000 2.144 39 D HA -0.100 4.540 4.640 -0.000 0.000 0.200 39 D C 1.921 178.183 176.300 -0.062 0.000 0.978 39 D CA 1.220 55.167 54.000 -0.088 0.000 0.833 39 D CB -0.201 40.569 40.800 -0.051 0.000 0.961 39 D HN 0.482 nan 8.370 nan 0.000 0.470 40 K N 0.156 120.563 120.400 0.012 0.000 2.026 40 K HA -0.061 4.259 4.320 -0.000 0.000 0.208 40 K C 1.281 177.963 176.600 0.138 0.000 1.048 40 K CA 0.470 56.815 56.287 0.097 0.000 0.929 40 K CB 0.036 32.652 32.500 0.193 0.000 0.713 40 K HN 0.080 nan 8.250 nan 0.000 0.439 44 Y N 3.857 124.184 120.300 0.045 0.000 2.301 44 Y HA 0.566 5.116 4.550 -0.000 0.000 0.328 44 Y C -2.316 173.781 175.900 0.328 0.000 1.242 44 Y CA -1.674 56.506 58.100 0.133 0.000 1.323 44 Y CB 0.429 38.941 38.460 0.086 0.000 1.266 44 Y HN 0.099 nan 8.280 nan 0.000 0.527 45 P HA -0.102 nan 4.420 nan 0.000 0.271 45 P C -0.803 176.613 177.300 0.194 0.000 1.233 45 P CA -0.247 63.020 63.100 0.278 0.000 0.764 45 P CB 0.160 31.951 31.700 0.152 0.000 0.825 46 W N 4.432 125.686 121.300 -0.077 0.000 2.295 46 W HA 0.319 4.979 4.660 -0.000 0.000 0.335 46 W C 1.152 177.424 176.519 -0.412 0.000 1.351 46 W CA 1.980 58.915 57.345 -0.685 0.000 1.273 46 W CB -0.042 28.881 29.460 -0.896 0.000 1.214 46 W HN 0.847 nan 8.180 nan 0.000 0.563 47 G N 3.775 111.827 108.800 -1.247 0.000 2.168 47 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.257 47 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.257 47 G C 1.017 175.675 174.900 -0.404 0.000 0.997 47 G CA 0.422 44.917 45.100 -1.008 0.000 0.708 47 G HN 1.370 nan 8.290 nan 0.000 0.520 48 A N -0.450 122.211 122.820 -0.266 0.000 1.986 48 A HA -0.043 4.277 4.320 -0.000 0.000 0.220 48 A C 2.051 179.769 177.584 0.223 0.000 1.171 48 A CA 1.854 53.881 52.037 -0.017 0.000 0.640 48 A CB -0.659 18.334 19.000 -0.011 0.000 0.811 48 A HN 0.820 nan 8.150 nan 0.000 0.451 49 W N 0.126 121.335 121.300 -0.151 0.000 2.525 49 W HA -0.052 4.608 4.660 -0.000 0.000 0.259 49 W C 0.607 177.051 176.519 -0.124 0.000 1.253 49 W CA -0.411 56.862 57.345 -0.120 0.000 1.262 49 W CB 0.017 29.397 29.460 -0.133 0.000 1.122 49 W HN 0.304 nan 8.180 nan 0.000 0.607 50 N N 0.000 118.742 118.700 0.071 0.000 1.763 50 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 50 N CA 0.000 53.047 53.050 -0.006 0.000 0.885 50 N CB 0.000 38.435 38.487 -0.086 0.000 1.341 50 N HN 0.000 nan 8.380 nan 0.000 0.667