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_D DATA FIRST_RESID 3 DATA SEQUENCE ESLLYGYFLD SWLDGTASEE LLRVAVNAGD LTQEEADKIM 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 56.373 56.400 -0.045 0.000 0.976 3 E CB 0.000 29.652 29.700 -0.080 0.000 0.812 4 S N 3.627 119.367 115.700 0.067 0.000 2.564 4 S HA 0.093 4.559 4.470 -0.007 0.000 0.278 4 S C 1.218 175.910 174.600 0.154 0.000 1.333 4 S CA -0.453 57.819 58.200 0.120 0.000 1.048 4 S CB 0.625 63.927 63.200 0.171 0.000 0.900 4 S HN 0.497 nan 8.310 nan 0.000 0.505 5 L N 2.649 123.942 121.223 0.117 0.000 2.079 5 L HA -0.057 4.279 4.340 -0.007 0.000 0.210 5 L C 1.767 178.717 176.870 0.132 0.000 1.081 5 L CA 1.688 56.588 54.840 0.101 0.000 0.752 5 L CB -0.609 41.484 42.059 0.057 0.000 0.896 5 L HN 0.644 nan 8.230 nan 0.000 0.433 6 L N -2.188 119.142 121.223 0.178 0.000 2.627 6 L HA -0.065 4.271 4.340 -0.007 0.000 0.232 6 L C 1.986 179.052 176.870 0.325 0.000 1.150 6 L CA -0.123 54.837 54.840 0.200 0.000 0.917 6 L CB -0.572 41.613 42.059 0.211 0.000 1.104 6 L HN 0.219 nan 8.230 nan 0.000 0.445 7 Y N 1.466 121.886 120.300 0.200 0.000 2.081 7 Y HA -0.259 4.286 4.550 -0.008 0.000 0.280 7 Y C 2.284 178.273 175.900 0.148 0.000 1.163 7 Y CA 1.923 60.132 58.100 0.182 0.000 1.135 7 Y CB -0.346 38.177 38.460 0.105 0.000 0.970 7 Y HN 0.151 nan 8.280 nan 0.000 0.498 8 G N -1.462 107.414 108.800 0.127 0.000 2.408 8 G HA2 -0.346 3.610 3.960 -0.007 0.000 0.217 8 G HA3 -0.346 3.610 3.960 -0.007 0.000 0.217 8 G C 1.563 176.442 174.900 -0.035 0.000 1.150 8 G CA 0.888 45.999 45.100 0.019 0.000 0.776 8 G HN 0.584 nan 8.290 nan 0.000 0.542 9 Y N 0.767 120.988 120.300 -0.132 0.000 2.128 9 Y HA -0.106 4.440 4.550 -0.007 0.000 0.284 9 Y C 2.287 178.010 175.900 -0.294 0.000 1.154 9 Y CA 1.616 59.569 58.100 -0.246 0.000 1.149 9 Y CB -0.333 37.896 38.460 -0.386 0.000 0.976 9 Y HN 0.162 nan 8.280 nan 0.000 0.505 10 F N -1.016 118.881 119.950 -0.087 0.000 2.293 10 F HA -0.091 4.433 4.527 -0.006 0.000 0.297 10 F C 2.108 177.756 175.800 -0.253 0.000 1.089 10 F CA 0.920 58.814 58.000 -0.176 0.000 1.377 10 F CB -0.873 38.090 39.000 -0.063 0.000 1.051 10 F HN 0.167 nan 8.300 nan 0.000 0.511 11 L N 0.601 121.677 121.223 -0.245 0.000 2.046 11 L HA -0.214 4.122 4.340 -0.007 0.000 0.208 11 L C 1.945 178.662 176.870 -0.256 0.000 1.077 11 L CA 2.091 56.706 54.840 -0.375 0.000 0.747 11 L CB -1.070 40.617 42.059 -0.620 0.000 0.896 11 L HN 0.140 nan 8.230 nan 0.000 0.432 12 D N -1.194 119.079 120.400 -0.212 0.000 2.117 12 D HA -0.219 4.417 4.640 -0.007 0.000 0.197 12 D C 2.287 178.485 176.300 -0.170 0.000 0.987 12 D CA 1.480 55.402 54.000 -0.131 0.000 0.829 12 D CB -0.067 40.697 40.800 -0.059 0.000 0.961 12 D HN 0.562 nan 8.370 nan 0.000 0.460 13 S N -0.697 114.869 115.700 -0.223 0.000 2.402 13 S HA -0.176 4.290 4.470 -0.007 0.000 0.229 13 S C 2.151 176.714 174.600 -0.062 0.000 1.021 13 S CA 0.624 58.720 58.200 -0.173 0.000 0.974 13 S CB -1.087 61.984 63.200 -0.214 0.000 0.800 13 S HN 0.599 nan 8.310 nan 0.000 0.484 14 W N 2.099 123.282 121.300 -0.196 0.000 2.407 14 W HA 0.021 4.676 4.660 -0.008 0.000 0.305 14 W C 1.702 177.995 176.519 -0.376 0.000 1.196 14 W CA 0.759 58.016 57.345 -0.147 0.000 1.311 14 W CB -0.328 29.071 29.460 -0.101 0.000 1.135 14 W HN 0.332 nan 8.180 nan 0.000 0.514 15 L N 1.273 122.272 121.223 -0.373 0.000 2.131 15 L HA -0.240 4.096 4.340 -0.007 0.000 0.210 15 L C 2.058 178.460 176.870 -0.781 0.000 1.092 15 L CA 1.966 56.319 54.840 -0.812 0.000 0.759 15 L CB -0.962 40.231 42.059 -1.444 0.000 0.903 15 L HN -0.035 nan 8.230 nan 0.000 0.435 16 D N -0.532 119.588 120.400 -0.468 0.000 2.349 16 D HA 0.008 4.644 4.640 -0.007 0.000 0.224 16 D C 1.455 177.479 176.300 -0.460 0.000 1.029 16 D CA 0.707 54.557 54.000 -0.249 0.000 0.879 16 D CB -0.018 40.784 40.800 0.003 0.000 0.906 16 D HN 0.232 nan 8.370 nan 0.000 0.528 17 G N 0.008 108.316 108.800 -0.820 0.000 2.155 17 G HA2 -0.359 3.597 3.960 -0.007 0.000 0.257 17 G HA3 -0.359 3.597 3.960 -0.007 0.000 0.257 17 G C 1.092 175.723 174.900 -0.448 0.000 0.983 17 G CA 1.133 45.481 45.100 -1.255 0.000 0.676 17 G HN 0.614 nan 8.290 nan 0.000 0.528 18 T N -2.834 111.593 114.554 -0.210 0.000 3.035 18 T HA 0.615 4.961 4.350 -0.007 0.000 0.259 18 T C 1.404 176.174 174.700 0.117 0.000 1.078 18 T CA 1.507 63.596 62.100 -0.019 0.000 1.132 18 T CB 0.322 69.166 68.868 -0.040 0.000 0.900 18 T HN 1.600 nan 8.240 nan 0.000 0.480 19 A N 1.930 124.851 122.820 0.169 0.000 2.302 19 A HA 0.702 5.018 4.320 -0.007 0.000 0.285 19 A C 0.521 178.355 177.584 0.417 0.000 1.105 19 A CA -0.506 51.711 52.037 0.300 0.000 0.816 19 A CB 0.738 19.968 19.000 0.383 0.000 1.067 19 A HN 0.644 nan 8.150 nan 0.000 0.489 20 S N 0.047 115.936 115.700 0.314 0.000 2.704 20 S HA 0.404 4.870 4.470 -0.007 0.000 0.305 20 S C 0.783 175.581 174.600 0.330 0.000 1.107 20 S CA 0.066 58.401 58.200 0.224 0.000 0.993 20 S CB 1.333 64.581 63.200 0.081 0.000 1.110 20 S HN 0.825 nan 8.310 nan 0.000 0.534 21 E N 0.612 120.987 120.200 0.291 0.000 2.085 21 E HA -0.277 4.069 4.350 -0.007 0.000 0.194 21 E C 1.740 178.380 176.600 0.067 0.000 0.994 21 E CA 1.693 58.199 56.400 0.175 0.000 0.801 21 E CB -0.243 29.519 29.700 0.103 0.000 0.743 21 E HN 0.840 nan 8.360 nan 0.000 0.453 22 E N 0.073 120.304 120.200 0.051 0.000 2.085 22 E HA -0.213 4.133 4.350 -0.007 0.000 0.194 22 E C 2.166 178.781 176.600 0.026 0.000 0.994 22 E CA 1.058 57.472 56.400 0.024 0.000 0.801 22 E CB -0.122 29.591 29.700 0.021 0.000 0.743 22 E HN 0.308 nan 8.360 nan 0.000 0.453 23 L N 0.866 122.125 121.223 0.060 0.000 2.056 23 L HA -0.143 4.193 4.340 -0.007 0.000 0.207 23 L C 2.248 179.098 176.870 -0.033 0.000 1.078 23 L CA 1.428 56.302 54.840 0.057 0.000 0.749 23 L CB -0.697 41.443 42.059 0.135 0.000 0.901 23 L HN 0.358 nan 8.230 nan 0.000 0.433 24 L N -0.551 120.649 121.223 -0.039 0.000 2.079 24 L HA -0.235 4.101 4.340 -0.007 0.000 0.210 24 L C 2.797 179.560 176.870 -0.178 0.000 1.081 24 L CA 1.087 55.815 54.840 -0.187 0.000 0.752 24 L CB -0.534 41.433 42.059 -0.154 0.000 0.896 24 L HN 0.287 nan 8.230 nan 0.000 0.433 25 R N -0.515 119.929 120.500 -0.093 0.000 2.096 25 R HA -0.109 4.227 4.340 -0.007 0.000 0.235 25 R C 2.245 178.501 176.300 -0.073 0.000 1.127 25 R CA 1.115 57.170 56.100 -0.075 0.000 0.968 25 R CB -0.472 29.803 30.300 -0.042 0.000 0.861 25 R HN 0.222 nan 8.270 nan 0.000 0.440 26 V N 1.105 120.981 119.914 -0.063 0.000 2.343 26 V HA -0.236 3.880 4.120 -0.007 0.000 0.247 26 V C 2.472 178.520 176.094 -0.078 0.000 1.051 26 V CA 1.997 64.272 62.300 -0.042 0.000 1.036 26 V CB -0.657 31.164 31.823 -0.004 0.000 0.654 26 V HN 0.384 nan 8.190 nan 0.000 0.451 27 A N -0.433 122.275 122.820 -0.186 0.000 1.930 27 A HA -0.118 4.198 4.320 -0.007 0.000 0.217 27 A C 2.369 179.852 177.584 -0.168 0.000 1.175 27 A CA 1.796 53.671 52.037 -0.270 0.000 0.627 27 A CB -0.530 17.972 19.000 -0.829 0.000 0.815 27 A HN 0.337 nan 8.150 nan 0.000 0.443 28 V N 0.749 120.571 119.914 -0.153 0.000 2.307 28 V HA -0.252 3.864 4.120 -0.007 0.000 0.245 28 V C 2.416 178.480 176.094 -0.050 0.000 1.045 28 V CA 2.277 64.525 62.300 -0.087 0.000 1.024 28 V CB -1.064 30.710 31.823 -0.080 0.000 0.651 28 V HN 0.768 nan 8.190 nan 0.000 0.449 29 N N 0.776 119.449 118.700 -0.045 0.000 2.149 29 N HA -0.158 4.578 4.740 -0.007 0.000 0.188 29 N C 1.619 177.121 175.510 -0.012 0.000 1.019 29 N CA 1.610 54.645 53.050 -0.024 0.000 0.857 29 N CB -0.286 38.190 38.487 -0.019 0.000 0.997 29 N HN 0.424 nan 8.380 nan 0.000 0.426 30 A N -0.856 121.958 122.820 -0.011 0.000 2.119 30 A HA 0.256 4.572 4.320 -0.007 0.000 0.217 30 A C 1.676 179.268 177.584 0.014 0.000 1.153 30 A CA 1.119 53.162 52.037 0.009 0.000 0.692 30 A CB -0.827 18.188 19.000 0.026 0.000 0.799 30 A HN 0.596 nan 8.150 nan 0.000 0.458 31 G N -0.951 107.852 108.800 0.005 0.000 2.141 31 G HA2 -0.229 3.727 3.960 -0.007 0.000 0.242 31 G HA3 -0.229 3.727 3.960 -0.007 0.000 0.242 31 G C 0.315 175.236 174.900 0.035 0.000 0.982 31 G CA 0.563 45.671 45.100 0.014 0.000 0.662 31 G HN 0.436 nan 8.290 nan 0.000 0.527 32 D N -0.221 120.206 120.400 0.045 0.000 2.348 32 D HA 0.251 4.887 4.640 -0.007 0.000 0.211 32 D C 1.258 177.630 176.300 0.120 0.000 0.998 32 D CA 0.725 54.793 54.000 0.114 0.000 0.873 32 D CB 0.556 41.483 40.800 0.212 0.000 0.925 32 D HN 0.499 nan 8.370 nan 0.000 0.524 33 L N -0.428 120.809 121.223 0.023 0.000 2.415 33 L HA 0.281 4.617 4.340 -0.007 0.000 0.256 33 L C 0.075 176.950 176.870 0.009 0.000 1.010 33 L CA -0.794 54.066 54.840 0.033 0.000 0.826 33 L CB 2.418 44.438 42.059 -0.066 0.000 1.405 33 L HN -0.195 nan 8.230 nan 0.000 0.410 34 T N -2.711 111.861 114.554 0.029 0.000 2.927 34 T HA 0.193 4.539 4.350 -0.007 0.000 0.281 34 T C 0.489 175.183 174.700 -0.009 0.000 0.998 34 T CA -0.472 61.632 62.100 0.006 0.000 1.019 34 T CB 1.845 70.717 68.868 0.008 0.000 1.061 34 T HN 0.570 nan 8.240 nan 0.000 0.518 35 Q N 0.339 120.127 119.800 -0.020 0.000 2.135 35 Q HA -0.151 4.186 4.340 -0.007 0.000 0.204 35 Q C 2.113 178.099 176.000 -0.024 0.000 0.981 35 Q CA 2.225 58.009 55.803 -0.031 0.000 0.856 35 Q CB -0.471 28.250 28.738 -0.029 0.000 0.902 35 Q HN 0.929 nan 8.270 nan 0.000 0.425 36 E N -0.280 119.912 120.200 -0.013 0.000 2.110 36 E HA -0.226 4.120 4.350 -0.007 0.000 0.193 36 E C 1.659 178.268 176.600 0.015 0.000 0.988 36 E CA 1.321 57.716 56.400 -0.008 0.000 0.804 36 E CB -0.016 29.676 29.700 -0.013 0.000 0.745 36 E HN 0.535 nan 8.360 nan 0.000 0.458 37 E N -0.072 120.154 120.200 0.043 0.000 2.072 37 E HA -0.164 4.182 4.350 -0.007 0.000 0.191 37 E C 2.026 178.705 176.600 0.131 0.000 0.985 37 E CA 0.825 57.321 56.400 0.161 0.000 0.801 37 E CB -0.107 29.738 29.700 0.242 0.000 0.750 37 E HN 0.359 nan 8.360 nan 0.000 0.452 38 A N 1.632 124.453 122.820 0.002 0.000 1.933 38 A HA -0.221 4.095 4.320 -0.007 0.000 0.218 38 A C 1.707 179.205 177.584 -0.143 0.000 1.175 38 A CA 1.677 53.648 52.037 -0.110 0.000 0.628 38 A CB -0.320 18.601 19.000 -0.132 0.000 0.814 38 A HN 0.102 nan 8.150 nan 0.000 0.444 39 D N -0.263 120.089 120.400 -0.081 0.000 2.144 39 D HA -0.096 4.540 4.640 -0.007 0.000 0.200 39 D C 1.921 178.188 176.300 -0.054 0.000 0.978 39 D CA 1.136 55.087 54.000 -0.083 0.000 0.833 39 D CB -0.200 40.572 40.800 -0.048 0.000 0.961 39 D HN 0.488 nan 8.370 nan 0.000 0.470 40 K N 0.370 120.782 120.400 0.021 0.000 2.026 40 K HA -0.066 4.250 4.320 -0.007 0.000 0.208 40 K C 2.337 179.022 176.600 0.141 0.000 1.048 40 K CA 0.652 57.003 56.287 0.108 0.000 0.929 40 K CB -0.109 32.527 32.500 0.228 0.000 0.713 40 K HN 0.146 nan 8.250 nan 0.000 0.439 41 I N 1.079 121.657 120.570 0.014 0.000 2.208 41 I HA -0.288 3.878 4.170 -0.007 0.000 0.245 41 I C 2.240 178.035 176.117 -0.537 0.000 1.097 41 I CA 1.334 62.493 61.300 -0.236 0.000 1.363 41 I CB -0.159 37.579 38.000 -0.437 0.000 1.051 41 I HN 0.206 nan 8.210 nan 0.000 0.413 42 M N 0.006 119.235 119.600 -0.617 0.000 2.659 42 M HA -0.060 4.416 4.480 -0.007 0.000 0.243 42 M C 2.089 178.317 176.300 -0.119 0.000 1.111 42 M CA 0.855 55.738 55.300 -0.695 0.000 1.070 42 M CB -0.301 31.960 32.600 -0.565 0.000 1.525 42 M HN 0.323 nan 8.290 nan 0.000 0.517 43 S N -1.080 114.601 115.700 -0.031 0.000 2.528 43 S HA 0.037 4.503 4.470 -0.007 0.000 0.219 43 S C 0.439 175.073 174.600 0.056 0.000 0.985 43 S CA -0.269 57.934 58.200 0.006 0.000 0.914 43 S CB -0.240 62.925 63.200 -0.058 0.000 0.776 43 S HN 0.368 nan 8.310 nan 0.000 0.526 44 Y N 3.011 123.353 120.300 0.070 0.000 2.300 44 Y HA 0.427 4.972 4.550 -0.009 0.000 0.328 44 Y C -2.182 173.932 175.900 0.357 0.000 1.270 44 Y CA -2.376 55.820 58.100 0.160 0.000 1.352 44 Y CB 0.404 38.945 38.460 0.135 0.000 1.286 44 Y HN 0.095 nan 8.280 nan 0.000 0.536 45 P HA -0.088 nan 4.420 nan 0.000 0.276 45 P C -0.847 176.540 177.300 0.145 0.000 1.253 45 P CA -0.235 63.018 63.100 0.254 0.000 0.766 45 P CB 0.197 31.968 31.700 0.119 0.000 0.845 46 W N 4.538 125.733 121.300 -0.174 0.000 2.223 46 W HA 0.332 4.990 4.660 -0.004 0.000 0.334 46 W C 1.126 177.352 176.519 -0.490 0.000 1.334 46 W CA 2.045 58.879 57.345 -0.852 0.000 1.246 46 W CB 0.028 28.875 29.460 -1.022 0.000 1.184 46 W HN 0.840 nan 8.180 nan 0.000 0.563 47 G N 3.697 111.784 108.800 -1.188 0.000 2.168 47 G HA2 -0.339 3.617 3.960 -0.007 0.000 0.257 47 G HA3 -0.339 3.617 3.960 -0.007 0.000 0.257 47 G C 1.017 175.645 174.900 -0.453 0.000 0.997 47 G CA 0.428 44.933 45.100 -0.991 0.000 0.708 47 G HN 1.377 nan 8.290 nan 0.000 0.520 48 A N -0.323 122.277 122.820 -0.367 0.000 1.948 48 A HA -0.085 4.231 4.320 -0.007 0.000 0.220 48 A C 2.092 179.719 177.584 0.071 0.000 1.177 48 A CA 1.996 53.939 52.037 -0.157 0.000 0.636 48 A CB -0.740 18.126 19.000 -0.224 0.000 0.815 48 A HN 0.868 nan 8.150 nan 0.000 0.449 49 W N -1.166 120.048 121.300 -0.143 0.000 2.465 49 W HA -0.012 4.649 4.660 0.002 0.000 0.268 49 W C 0.573 177.015 176.519 -0.128 0.000 1.242 49 W CA 0.043 57.315 57.345 -0.121 0.000 1.248 49 W CB -0.103 29.276 29.460 -0.136 0.000 1.118 49 W HN 0.408 nan 8.180 nan 0.000 0.587 50 N N 0.000 118.728 118.700 0.047 0.000 1.763 50 N HA 0.000 4.736 4.740 -0.007 0.000 0.220 50 N CA 0.000 53.025 53.050 -0.042 0.000 0.885 50 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 50 N HN 0.000 nan 8.380 nan 0.000 0.667