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 2xf7_1_F DATA FIRST_RESID 2 DATA SEQUENCE SESLLYGYFL DSWLDGTASE ELLRVAVNAG DLTQEEADKI MSYPWGAW 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.578 174.600 -0.037 0.000 1.055 2 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 2 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 3 E N 1.451 121.619 120.200 -0.053 0.000 2.415 3 E HA 0.352 4.705 4.350 0.006 0.000 0.262 3 E C 0.118 176.728 176.600 0.016 0.000 1.038 3 E CA -0.096 56.254 56.400 -0.082 0.000 0.921 3 E CB 0.507 30.153 29.700 -0.089 0.000 0.950 3 E HN 0.568 nan 8.360 nan 0.000 0.438 4 S N 1.882 117.618 115.700 0.061 0.000 2.566 4 S HA -0.036 4.437 4.470 0.006 0.000 0.280 4 S C 1.547 176.235 174.600 0.147 0.000 1.343 4 S CA -0.375 57.893 58.200 0.113 0.000 1.036 4 S CB 0.383 63.681 63.200 0.164 0.000 0.866 4 S HN 0.420 nan 8.310 nan 0.000 0.526 5 L N 1.745 123.033 121.223 0.109 0.000 2.081 5 L HA -0.141 4.202 4.340 0.006 0.000 0.212 5 L C 1.563 178.501 176.870 0.115 0.000 1.080 5 L CA 1.318 56.211 54.840 0.089 0.000 0.754 5 L CB -0.377 41.710 42.059 0.046 0.000 0.893 5 L HN 0.620 nan 8.230 nan 0.000 0.433 6 L N -2.019 119.303 121.223 0.165 0.000 2.653 6 L HA -0.046 4.297 4.340 0.006 0.000 0.231 6 L C 1.953 179.024 176.870 0.335 0.000 1.153 6 L CA -0.287 54.663 54.840 0.184 0.000 0.933 6 L CB -0.328 41.843 42.059 0.188 0.000 1.175 6 L HN 0.158 nan 8.230 nan 0.000 0.473 7 Y N 1.544 121.964 120.300 0.201 0.000 2.081 7 Y HA -0.251 4.302 4.550 0.006 0.000 0.280 7 Y C 2.278 178.269 175.900 0.152 0.000 1.163 7 Y CA 1.915 60.126 58.100 0.185 0.000 1.135 7 Y CB -0.387 38.136 38.460 0.105 0.000 0.970 7 Y HN 0.150 nan 8.280 nan 0.000 0.498 8 G N -1.459 107.400 108.800 0.098 0.000 2.422 8 G HA2 -0.355 3.608 3.960 0.006 0.000 0.218 8 G HA3 -0.355 3.608 3.960 0.006 0.000 0.218 8 G C 1.595 176.476 174.900 -0.032 0.000 1.146 8 G CA 0.952 46.047 45.100 -0.008 0.000 0.769 8 G HN 0.588 nan 8.290 nan 0.000 0.547 9 Y N 0.703 120.921 120.300 -0.137 0.000 2.145 9 Y HA -0.080 4.474 4.550 0.005 0.000 0.286 9 Y C 2.332 178.057 175.900 -0.292 0.000 1.145 9 Y CA 1.607 59.560 58.100 -0.244 0.000 1.148 9 Y CB -0.315 37.924 38.460 -0.368 0.000 0.981 9 Y HN 0.155 nan 8.280 nan 0.000 0.507 10 F N -0.839 119.086 119.950 -0.042 0.000 2.206 10 F HA -0.119 4.411 4.527 0.005 0.000 0.298 10 F C 2.148 177.814 175.800 -0.225 0.000 1.090 10 F CA 1.034 58.945 58.000 -0.149 0.000 1.323 10 F CB -0.995 37.978 39.000 -0.045 0.000 1.028 10 F HN 0.172 nan 8.300 nan 0.000 0.492 11 L N 0.671 121.761 121.223 -0.221 0.000 2.017 11 L HA -0.227 4.116 4.340 0.006 0.000 0.208 11 L C 1.937 178.660 176.870 -0.245 0.000 1.073 11 L CA 2.124 56.741 54.840 -0.371 0.000 0.745 11 L CB -1.144 40.523 42.059 -0.653 0.000 0.894 11 L HN 0.163 nan 8.230 nan 0.000 0.432 12 D N -1.280 119.003 120.400 -0.195 0.000 2.144 12 D HA -0.206 4.437 4.640 0.006 0.000 0.199 12 D C 2.252 178.459 176.300 -0.155 0.000 0.984 12 D CA 1.390 55.321 54.000 -0.114 0.000 0.834 12 D CB -0.033 40.750 40.800 -0.029 0.000 0.955 12 D HN 0.563 nan 8.370 nan 0.000 0.465 13 S N -0.771 114.816 115.700 -0.188 0.000 2.423 13 S HA -0.157 4.316 4.470 0.006 0.000 0.231 13 S C 2.104 176.666 174.600 -0.063 0.000 1.014 13 S CA 0.397 58.507 58.200 -0.151 0.000 0.965 13 S CB -0.982 62.109 63.200 -0.181 0.000 0.785 13 S HN 0.573 nan 8.310 nan 0.000 0.495 14 W N 2.220 123.406 121.300 -0.190 0.000 2.407 14 W HA 0.045 4.707 4.660 0.003 0.000 0.305 14 W C 1.661 177.957 176.519 -0.372 0.000 1.196 14 W CA 0.692 57.953 57.345 -0.140 0.000 1.311 14 W CB -0.356 29.054 29.460 -0.084 0.000 1.135 14 W HN 0.326 nan 8.180 nan 0.000 0.514 15 L N 1.264 122.269 121.223 -0.363 0.000 2.131 15 L HA -0.240 4.103 4.340 0.006 0.000 0.210 15 L C 2.038 178.438 176.870 -0.783 0.000 1.092 15 L CA 1.975 56.329 54.840 -0.810 0.000 0.759 15 L CB -0.998 40.196 42.059 -1.442 0.000 0.903 15 L HN -0.041 nan 8.230 nan 0.000 0.435 16 D N -0.515 119.599 120.400 -0.477 0.000 2.349 16 D HA 0.015 4.659 4.640 0.006 0.000 0.224 16 D C 1.469 177.497 176.300 -0.454 0.000 1.029 16 D CA 0.710 54.557 54.000 -0.255 0.000 0.879 16 D CB 0.026 40.828 40.800 0.002 0.000 0.906 16 D HN 0.254 nan 8.370 nan 0.000 0.528 17 G N -0.584 107.724 108.800 -0.820 0.000 2.162 17 G HA2 -0.365 3.598 3.960 0.006 0.000 0.260 17 G HA3 -0.365 3.598 3.960 0.006 0.000 0.260 17 G C 1.134 175.713 174.900 -0.536 0.000 0.976 17 G CA 0.842 45.154 45.100 -1.313 0.000 0.655 17 G HN 0.406 nan 8.290 nan 0.000 0.533 18 T N 0.157 114.560 114.554 -0.252 0.000 2.896 18 T HA 0.445 4.799 4.350 0.006 0.000 0.263 18 T C 1.652 176.411 174.700 0.098 0.000 1.050 18 T CA 1.504 63.578 62.100 -0.043 0.000 1.140 18 T CB 0.064 68.896 68.868 -0.061 0.000 0.877 18 T HN 1.396 nan 8.240 nan 0.000 0.457 19 A N 1.997 124.906 122.820 0.147 0.000 2.302 19 A HA 0.650 4.973 4.320 0.006 0.000 0.285 19 A C 0.547 178.368 177.584 0.395 0.000 1.105 19 A CA -0.663 51.548 52.037 0.290 0.000 0.816 19 A CB 0.486 19.716 19.000 0.383 0.000 1.067 19 A HN 0.420 nan 8.150 nan 0.000 0.489 20 S N -0.166 115.718 115.700 0.307 0.000 2.715 20 S HA 0.432 4.906 4.470 0.006 0.000 0.307 20 S C 0.714 175.511 174.600 0.328 0.000 1.119 20 S CA 0.067 58.388 58.200 0.201 0.000 0.937 20 S CB 1.347 64.583 63.200 0.060 0.000 1.150 20 S HN 0.815 nan 8.310 nan 0.000 0.521 21 E N 0.422 120.785 120.200 0.273 0.000 2.118 21 E HA -0.243 4.110 4.350 0.006 0.000 0.195 21 E C 1.677 178.319 176.600 0.069 0.000 0.992 21 E CA 1.657 58.160 56.400 0.171 0.000 0.804 21 E CB -0.225 29.533 29.700 0.097 0.000 0.741 21 E HN 0.740 nan 8.360 nan 0.000 0.458 22 E N 0.680 120.910 120.200 0.050 0.000 2.085 22 E HA -0.205 4.148 4.350 0.006 0.000 0.194 22 E C 1.988 178.606 176.600 0.029 0.000 0.994 22 E CA 1.094 57.510 56.400 0.026 0.000 0.801 22 E CB -0.468 29.244 29.700 0.020 0.000 0.743 22 E HN 0.354 nan 8.360 nan 0.000 0.453 23 L N 0.324 121.584 121.223 0.063 0.000 2.056 23 L HA -0.103 4.241 4.340 0.006 0.000 0.207 23 L C 2.283 179.133 176.870 -0.034 0.000 1.078 23 L CA 1.552 56.426 54.840 0.058 0.000 0.749 23 L CB -0.780 41.360 42.059 0.135 0.000 0.901 23 L HN 0.329 nan 8.230 nan 0.000 0.433 24 L N -0.486 120.715 121.223 -0.036 0.000 2.083 24 L HA -0.237 4.107 4.340 0.006 0.000 0.209 24 L C 2.789 179.567 176.870 -0.153 0.000 1.083 24 L CA 1.205 55.944 54.840 -0.168 0.000 0.752 24 L CB -0.642 41.334 42.059 -0.139 0.000 0.899 24 L HN 0.336 nan 8.230 nan 0.000 0.433 25 R N 0.328 120.781 120.500 -0.078 0.000 2.081 25 R HA -0.139 4.205 4.340 0.006 0.000 0.235 25 R C 2.201 178.463 176.300 -0.063 0.000 1.131 25 R CA 1.525 57.588 56.100 -0.062 0.000 0.960 25 R CB -0.183 30.098 30.300 -0.032 0.000 0.856 25 R HN 0.164 nan 8.270 nan 0.000 0.436 26 V N 1.261 121.143 119.914 -0.053 0.000 2.343 26 V HA -0.227 3.896 4.120 0.006 0.000 0.247 26 V C 2.554 178.607 176.094 -0.068 0.000 1.051 26 V CA 1.942 64.221 62.300 -0.036 0.000 1.036 26 V CB -0.757 31.066 31.823 -0.001 0.000 0.654 26 V HN 0.552 nan 8.190 nan 0.000 0.451 27 A N -0.352 122.365 122.820 -0.171 0.000 1.930 27 A HA -0.137 4.186 4.320 0.006 0.000 0.217 27 A C 2.386 179.878 177.584 -0.155 0.000 1.175 27 A CA 1.932 53.816 52.037 -0.255 0.000 0.627 27 A CB -0.604 17.924 19.000 -0.786 0.000 0.815 27 A HN 0.336 nan 8.150 nan 0.000 0.443 28 V N 0.802 120.631 119.914 -0.141 0.000 2.295 28 V HA -0.307 3.817 4.120 0.006 0.000 0.246 28 V C 2.165 178.234 176.094 -0.043 0.000 1.049 28 V CA 2.281 64.534 62.300 -0.078 0.000 1.024 28 V CB -1.138 30.643 31.823 -0.071 0.000 0.648 28 V HN 0.649 nan 8.190 nan 0.000 0.447 29 N N 0.323 118.999 118.700 -0.039 0.000 2.149 29 N HA -0.149 4.594 4.740 0.006 0.000 0.188 29 N C 1.743 177.249 175.510 -0.007 0.000 1.019 29 N CA 1.142 54.181 53.050 -0.019 0.000 0.857 29 N CB -0.248 38.230 38.487 -0.015 0.000 0.997 29 N HN 0.498 nan 8.380 nan 0.000 0.426 30 A N 0.535 123.353 122.820 -0.004 0.000 2.168 30 A HA 0.211 4.534 4.320 0.006 0.000 0.215 30 A C 1.598 179.195 177.584 0.021 0.000 1.152 30 A CA 0.937 52.984 52.037 0.016 0.000 0.716 30 A CB -0.426 18.595 19.000 0.035 0.000 0.794 30 A HN 0.364 nan 8.150 nan 0.000 0.465 31 G N -0.650 108.157 108.800 0.012 0.000 2.160 31 G HA2 -0.237 3.726 3.960 0.006 0.000 0.244 31 G HA3 -0.237 3.726 3.960 0.006 0.000 0.244 31 G C 0.265 175.190 174.900 0.042 0.000 1.022 31 G CA 0.551 45.663 45.100 0.020 0.000 0.741 31 G HN 0.444 nan 8.290 nan 0.000 0.508 32 D N -0.507 119.925 120.400 0.053 0.000 2.346 32 D HA 0.245 4.888 4.640 0.006 0.000 0.206 32 D C 1.290 177.669 176.300 0.131 0.000 1.001 32 D CA 0.696 54.771 54.000 0.126 0.000 0.871 32 D CB 0.559 41.496 40.800 0.230 0.000 0.943 32 D HN 0.502 nan 8.370 nan 0.000 0.518 33 L N -0.129 121.117 121.223 0.038 0.000 2.424 33 L HA 0.275 4.618 4.340 0.006 0.000 0.258 33 L C 0.072 176.951 176.870 0.015 0.000 0.995 33 L CA -0.796 54.070 54.840 0.044 0.000 0.821 33 L CB 2.434 44.464 42.059 -0.049 0.000 1.383 33 L HN -0.186 nan 8.230 nan 0.000 0.410 34 T N -2.478 112.095 114.554 0.030 0.000 2.874 34 T HA 0.161 4.514 4.350 0.006 0.000 0.281 34 T C 0.564 175.258 174.700 -0.009 0.000 0.994 34 T CA -0.420 61.683 62.100 0.005 0.000 1.015 34 T CB 1.787 70.656 68.868 0.002 0.000 1.028 34 T HN 0.600 nan 8.240 nan 0.000 0.523 35 Q N 0.519 120.307 119.800 -0.019 0.000 2.096 35 Q HA -0.167 4.176 4.340 0.006 0.000 0.204 35 Q C 2.131 178.116 176.000 -0.024 0.000 0.982 35 Q CA 2.433 58.219 55.803 -0.029 0.000 0.850 35 Q CB -0.551 28.170 28.738 -0.027 0.000 0.901 35 Q HN 0.956 nan 8.270 nan 0.000 0.422 36 E N 0.161 120.351 120.200 -0.017 0.000 2.058 36 E HA -0.239 4.114 4.350 0.006 0.000 0.194 36 E C 1.700 178.303 176.600 0.005 0.000 0.997 36 E CA 1.834 58.225 56.400 -0.015 0.000 0.801 36 E CB -0.187 29.500 29.700 -0.023 0.000 0.746 36 E HN 0.571 nan 8.360 nan 0.000 0.450 37 E N 0.010 120.227 120.200 0.028 0.000 2.077 37 E HA -0.182 4.172 4.350 0.006 0.000 0.193 37 E C 2.112 178.787 176.600 0.126 0.000 0.989 37 E CA 0.990 57.472 56.400 0.138 0.000 0.800 37 E CB -0.238 29.590 29.700 0.213 0.000 0.746 37 E HN 0.458 nan 8.360 nan 0.000 0.452 38 A N 1.675 124.499 122.820 0.005 0.000 1.902 38 A HA -0.232 4.091 4.320 0.006 0.000 0.217 38 A C 1.684 179.188 177.584 -0.133 0.000 1.181 38 A CA 1.800 53.779 52.037 -0.098 0.000 0.623 38 A CB -0.390 18.539 19.000 -0.118 0.000 0.818 38 A HN 0.104 nan 8.150 nan 0.000 0.443 39 D N -0.140 120.214 120.400 -0.076 0.000 2.117 39 D HA -0.119 4.525 4.640 0.006 0.000 0.197 39 D C 1.950 178.215 176.300 -0.059 0.000 0.987 39 D CA 1.337 55.291 54.000 -0.076 0.000 0.829 39 D CB -0.242 40.532 40.800 -0.044 0.000 0.961 39 D HN 0.501 nan 8.370 nan 0.000 0.460 40 K N 0.293 120.701 120.400 0.012 0.000 2.002 40 K HA -0.056 4.267 4.320 0.006 0.000 0.209 40 K C 2.378 179.056 176.600 0.131 0.000 1.048 40 K CA 0.644 56.989 56.287 0.097 0.000 0.930 40 K CB -0.170 32.450 32.500 0.200 0.000 0.714 40 K HN 0.153 nan 8.250 nan 0.000 0.438 41 I N 1.246 121.828 120.570 0.019 0.000 2.151 41 I HA -0.314 3.859 4.170 0.006 0.000 0.243 41 I C 2.379 178.141 176.117 -0.591 0.000 1.080 41 I CA 1.444 62.599 61.300 -0.241 0.000 1.339 41 I CB -0.234 37.521 38.000 -0.409 0.000 1.039 41 I HN 0.209 nan 8.210 nan 0.000 0.409 42 M N 0.132 119.325 119.600 -0.678 0.000 2.549 42 M HA -0.108 4.376 4.480 0.006 0.000 0.260 42 M C 2.204 178.411 176.300 -0.154 0.000 1.076 42 M CA 1.280 56.134 55.300 -0.745 0.000 1.090 42 M CB -0.415 31.884 32.600 -0.501 0.000 1.418 42 M HN 0.362 nan 8.290 nan 0.000 0.486 43 S N -1.022 114.638 115.700 -0.066 0.000 2.527 43 S HA 0.019 4.493 4.470 0.006 0.000 0.222 43 S C 0.454 175.077 174.600 0.039 0.000 0.985 43 S CA -0.267 57.929 58.200 -0.007 0.000 0.921 43 S CB -0.273 62.888 63.200 -0.066 0.000 0.772 43 S HN 0.361 nan 8.310 nan 0.000 0.529 44 Y N 2.937 123.266 120.300 0.050 0.000 2.298 44 Y HA 0.420 4.975 4.550 0.007 0.000 0.329 44 Y C -2.182 173.935 175.900 0.362 0.000 1.293 44 Y CA -2.302 55.888 58.100 0.150 0.000 1.388 44 Y CB 0.392 38.920 38.460 0.113 0.000 1.309 44 Y HN 0.101 nan 8.280 nan 0.000 0.544 45 P HA -0.071 nan 4.420 nan 0.000 0.281 45 P C -0.896 176.496 177.300 0.153 0.000 1.286 45 P CA -0.267 62.987 63.100 0.257 0.000 0.772 45 P CB 0.087 31.858 31.700 0.118 0.000 0.862 46 W N 4.730 125.954 121.300 -0.126 0.000 2.322 46 W HA 0.321 4.983 4.660 0.004 0.000 0.328 46 W C 1.116 177.373 176.519 -0.436 0.000 1.395 46 W CA 2.106 59.019 57.345 -0.721 0.000 1.267 46 W CB -0.052 28.854 29.460 -0.923 0.000 1.259 46 W HN 0.841 nan 8.180 nan 0.000 0.560 47 G N 3.856 111.959 108.800 -1.161 0.000 2.153 47 G HA2 -0.325 3.638 3.960 0.006 0.000 0.252 47 G HA3 -0.325 3.638 3.960 0.006 0.000 0.252 47 G C 1.023 175.658 174.900 -0.442 0.000 0.994 47 G CA 0.361 44.884 45.100 -0.961 0.000 0.698 47 G HN 1.345 nan 8.290 nan 0.000 0.521 48 A N -0.500 122.108 122.820 -0.354 0.000 1.917 48 A HA 0.076 4.400 4.320 0.006 0.000 0.219 48 A C 1.615 179.253 177.584 0.090 0.000 1.182 48 A CA 1.379 53.330 52.037 -0.144 0.000 0.633 48 A CB -0.544 18.329 19.000 -0.210 0.000 0.819 48 A HN 0.809 nan 8.150 nan 0.000 0.448 49 W N 0.000 121.221 121.300 -0.132 0.000 2.388 49 W HA 0.000 4.662 4.660 0.003 0.000 0.303 49 W CA 0.000 57.277 57.345 -0.113 0.000 1.226 49 W CB 0.000 29.385 29.460 -0.125 0.000 1.126 49 W HN 0.000 nan 8.180 nan 0.000 0.535