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 1ccf_1_A DATA FIRST_RESID 45 DATA SEQUENCE KDGDQcEGHP cLNQGHcKXG IGDYTcTcAE GFEGKNcEFS TR 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 45 K HA 0.000 4.322 4.320 0.003 0.000 0.191 45 K C 0.000 176.604 176.600 0.007 0.000 0.988 45 K CA 0.000 56.290 56.287 0.005 0.000 0.838 45 K CB 0.000 32.504 32.500 0.006 0.000 1.064 46 D N 2.837 123.243 120.400 0.010 0.000 2.622 46 D HA 0.204 4.855 4.640 0.018 0.000 0.262 46 D C -0.247 176.060 176.300 0.012 0.000 1.189 46 D CA -0.175 53.834 54.000 0.016 0.000 0.985 46 D CB -0.210 40.604 40.800 0.023 0.000 0.994 46 D HN -0.010 8.365 8.370 0.009 0.000 0.513 47 G N 0.228 109.030 108.800 0.004 0.000 2.662 47 G HA2 -0.099 3.862 3.960 0.000 0.000 0.215 47 G HA3 -0.099 3.857 3.960 -0.007 0.000 0.215 47 G C -1.053 173.845 174.900 -0.004 0.000 1.310 47 G CA 0.170 45.269 45.100 -0.002 0.000 0.849 47 G HN -0.202 8.089 8.290 0.001 0.000 0.568 48 D N 0.124 120.515 120.400 -0.015 0.000 2.256 48 D HA 0.115 4.745 4.640 -0.017 0.000 0.240 48 D C -0.521 175.761 176.300 -0.031 0.000 1.062 48 D CA 0.021 54.005 54.000 -0.027 0.000 0.832 48 D CB 1.239 42.009 40.800 -0.051 0.000 1.135 48 D HN -0.065 8.294 8.370 -0.019 0.000 0.484 49 Q N 0.841 120.631 119.800 -0.017 0.000 2.384 49 Q HA 0.131 4.463 4.340 -0.013 0.000 0.207 49 Q C 0.385 176.253 176.000 -0.219 0.000 0.904 49 Q CA 0.502 56.291 55.803 -0.023 0.000 0.933 49 Q CB 0.278 29.110 28.738 0.158 0.000 1.077 49 Q HN 0.333 8.604 8.270 0.001 0.000 0.522 50 c N -0.246 118.242 118.600 -0.186 0.000 3.000 50 c HA 0.113 4.407 4.570 -0.460 0.000 0.286 50 c C 0.703 174.655 174.090 -0.229 0.000 1.343 50 c CA -1.138 55.024 56.329 -0.278 0.000 1.742 50 c CB -0.998 41.401 42.510 -0.187 0.000 2.200 50 c HN -0.064 8.067 8.230 -0.110 0.033 0.621 51 E N 1.202 121.291 120.200 -0.186 0.000 2.438 51 E HA -0.109 4.106 4.350 -0.226 0.000 0.192 51 E C -0.477 175.998 176.600 -0.208 0.000 1.110 51 E CA 1.156 57.440 56.400 -0.193 0.000 0.893 51 E CB -0.200 29.420 29.700 -0.134 0.000 0.990 51 E HN 0.057 8.273 8.360 -0.154 0.052 0.490 52 G N -1.242 107.439 108.800 -0.199 0.000 4.238 52 G HA2 0.041 3.939 3.960 -0.103 0.000 0.292 52 G HA3 0.041 3.942 3.960 -0.099 0.000 0.292 52 G C -0.947 173.955 174.900 0.002 0.000 1.036 52 G CA -0.587 44.445 45.100 -0.114 0.000 0.812 52 G HN -0.257 7.760 8.290 -0.229 0.136 0.489 53 H N -0.331 118.645 119.070 -0.157 0.000 2.631 53 H HA -0.208 4.255 4.556 -0.154 0.000 0.322 53 H C -1.770 173.459 175.328 -0.166 0.000 1.035 53 H CA -0.240 55.718 56.048 -0.150 0.000 1.070 53 H CB -1.632 28.061 29.762 -0.115 0.000 1.622 53 H HN -0.514 7.575 8.280 -0.229 0.053 0.373 54 P HA 0.008 4.358 4.420 -0.118 0.000 0.219 54 P C -1.306 175.964 177.300 -0.050 0.000 1.154 54 P CA 0.870 63.882 63.100 -0.148 0.000 0.826 54 P CB 0.697 32.138 31.700 -0.432 0.000 0.795 55 c N -2.305 116.263 118.600 -0.053 0.000 2.466 55 c HA 0.019 4.571 4.570 -0.029 0.000 0.379 55 c C 0.026 174.046 174.090 -0.117 0.000 1.251 55 c CA -0.299 55.996 56.329 -0.056 0.000 2.263 55 c CB 0.646 43.124 42.510 -0.054 0.000 2.511 55 c HN -0.535 7.656 8.230 -0.065 0.000 0.573 56 L N 1.404 122.536 121.223 -0.152 0.000 2.376 56 L HA 0.216 4.432 4.340 -0.207 0.000 0.267 56 L C -0.214 176.463 176.870 -0.322 0.000 1.035 56 L CA -0.844 53.868 54.840 -0.213 0.000 0.800 56 L CB 1.924 43.864 42.059 -0.198 0.000 1.290 56 L HN 0.495 8.529 8.230 -0.128 0.119 0.462 57 N N -0.749 117.734 118.700 -0.362 0.000 2.691 57 N HA -0.364 4.149 4.740 -0.378 0.000 0.277 57 N C -0.853 174.332 175.510 -0.542 0.000 1.029 57 N CA 0.843 53.569 53.050 -0.538 0.000 0.798 57 N CB -1.877 36.055 38.487 -0.925 0.000 0.922 57 N HN 0.349 8.555 8.380 -0.289 0.000 0.562 58 Q N -8.276 111.344 119.800 -0.301 0.000 2.406 58 Q HA -0.381 3.872 4.340 -0.145 0.000 0.339 58 Q C -0.995 174.895 176.000 -0.183 0.000 1.337 58 Q CA 0.769 56.457 55.803 -0.193 0.000 0.985 58 Q CB -2.309 26.357 28.738 -0.119 0.000 1.216 58 Q HN 0.200 8.315 8.270 -0.259 0.000 0.415 59 G N -2.266 106.423 108.800 -0.185 0.000 2.653 59 G HA2 0.081 4.012 3.960 -0.048 0.000 0.265 59 G HA3 0.081 3.995 3.960 -0.077 0.000 0.265 59 G C -1.410 173.437 174.900 -0.089 0.000 1.237 59 G CA -0.833 44.211 45.100 -0.092 0.000 0.946 59 G HN -0.517 7.645 8.290 -0.208 0.004 0.522 60 H N -0.872 118.208 119.070 0.018 0.000 2.548 60 H HA 0.168 4.736 4.556 0.021 0.000 0.331 60 H C -1.335 174.014 175.328 0.036 0.000 1.093 60 H CA 0.985 57.050 56.048 0.028 0.000 1.367 60 H CB 2.007 31.792 29.762 0.039 0.000 1.455 60 H HN 0.750 8.976 8.280 0.101 0.114 0.519 61 c N 7.109 125.320 118.600 -0.647 0.000 2.481 61 c HA 0.611 5.319 4.570 -0.021 -0.151 0.324 61 c C -2.383 171.652 174.090 -0.091 0.000 1.170 61 c CA -1.414 54.805 56.329 -0.183 0.000 1.361 61 c CB 1.834 44.256 42.510 -0.146 0.000 1.977 61 c HN 0.605 8.151 8.230 -1.140 0.000 0.459 65 I N 3.881 124.468 120.570 0.029 0.000 3.004 65 I HA 0.205 4.388 4.170 0.022 0.000 0.328 65 I C 0.137 176.267 176.117 0.021 0.000 1.296 65 I CA -1.089 60.222 61.300 0.019 0.000 1.005 65 I CB -1.054 36.948 38.000 0.003 0.000 1.928 65 I HN 0.015 8.236 8.210 0.020 0.000 0.545 66 G N 3.798 112.629 108.800 0.051 0.000 3.757 66 G HA2 -0.474 3.533 3.960 0.079 0.000 0.215 66 G HA3 -0.474 3.508 3.960 0.037 0.000 0.215 66 G C -0.457 174.502 174.900 0.099 0.000 1.411 66 G CA 0.711 45.850 45.100 0.065 0.000 0.896 66 G HN 0.208 8.484 8.290 0.066 0.053 0.581 67 D N 2.016 122.403 120.400 -0.022 0.000 2.363 67 D HA 0.101 4.631 4.640 -0.184 0.000 0.226 67 D C 0.063 176.002 176.300 -0.601 0.000 1.020 67 D CA 0.641 54.495 54.000 -0.244 0.000 0.892 67 D CB 0.922 41.565 40.800 -0.261 0.000 0.900 67 D HN -0.198 8.065 8.370 -0.030 0.089 0.531 68 Y N -6.505 113.797 120.300 0.003 0.000 3.405 68 Y HA -0.476 4.176 4.550 0.007 -0.098 0.387 68 Y C -1.286 174.621 175.900 0.012 0.000 1.036 68 Y CA 0.083 58.186 58.100 0.005 0.000 1.308 68 Y CB -1.445 37.014 38.460 -0.002 0.000 0.940 68 Y HN -0.584 7.646 8.280 0.106 0.114 0.550 69 T N -4.617 110.066 114.554 0.215 0.000 2.909 69 T HA 0.278 4.604 4.350 -0.040 0.000 0.299 69 T C -2.008 172.822 174.700 0.217 0.000 1.073 69 T CA -1.261 60.901 62.100 0.102 0.000 0.999 69 T CB 2.210 71.121 68.868 0.070 0.000 1.098 69 T HN 0.114 8.546 8.240 0.320 0.000 0.477 70 c N 3.575 122.272 118.600 0.161 0.000 2.381 70 c HA 0.723 5.535 4.570 0.151 -0.152 0.328 70 c C 0.349 174.512 174.090 0.122 0.000 1.190 70 c CA -0.799 55.624 56.329 0.158 0.000 1.369 70 c CB 1.594 44.209 42.510 0.176 0.000 2.029 70 c HN 0.433 8.716 8.230 0.088 0.000 0.448 71 T N 3.739 118.383 114.554 0.149 0.000 2.925 71 T HA 0.380 4.798 4.350 0.112 0.000 0.285 71 T C -0.849 173.937 174.700 0.145 0.000 1.021 71 T CA -1.760 60.427 62.100 0.144 0.000 1.042 71 T CB 2.286 71.254 68.868 0.167 0.000 1.037 71 T HN 0.516 8.770 8.240 0.180 0.093 0.481 72 c N 2.001 120.682 118.600 0.134 0.000 2.370 72 c HA 0.372 5.017 4.570 0.125 0.000 0.354 72 c C 0.700 174.902 174.090 0.186 0.000 1.218 72 c CA -0.187 56.236 56.329 0.156 0.000 2.154 72 c CB 0.546 43.165 42.510 0.180 0.000 2.391 72 c HN 0.434 8.737 8.230 0.121 0.000 0.540 73 A N 1.725 124.686 122.820 0.236 0.000 2.346 73 A HA -0.039 4.386 4.320 0.175 0.000 0.252 73 A C -0.284 177.416 177.584 0.193 0.000 1.089 73 A CA -0.347 51.825 52.037 0.224 0.000 0.797 73 A CB 0.775 19.939 19.000 0.272 0.000 1.047 73 A HN 0.070 8.363 8.150 0.238 0.000 0.494 74 E N 0.245 120.515 120.200 0.117 0.000 2.161 74 E HA -0.320 4.066 4.350 0.060 0.000 0.263 74 E C 0.055 176.661 176.600 0.010 0.000 1.185 74 E CA 1.039 57.475 56.400 0.061 0.000 0.938 74 E CB -1.275 28.446 29.700 0.035 0.000 1.023 74 E HN 0.202 8.625 8.360 0.106 0.000 0.433 75 G N 4.804 113.583 108.800 -0.034 0.000 3.768 75 G HA2 -0.179 3.651 3.960 -0.217 0.000 0.214 75 G HA3 -0.179 3.570 3.960 -0.353 0.000 0.214 75 G C -2.002 172.657 174.900 -0.402 0.000 1.058 75 G CA 0.128 45.074 45.100 -0.257 0.000 0.890 75 G HN -0.090 8.213 8.290 0.023 0.000 0.393 76 F N 0.947 120.926 119.950 0.048 0.000 2.483 76 F HA 0.607 5.274 4.527 0.068 -0.099 0.329 76 F C -0.788 175.056 175.800 0.074 0.000 1.064 76 F CA -0.758 57.278 58.000 0.059 0.000 0.986 76 F CB 3.514 42.539 39.000 0.042 0.000 1.218 76 F HN -0.561 7.885 8.300 0.244 0.000 0.484 77 E N -1.307 119.073 120.200 0.299 0.000 2.343 77 E HA 0.336 4.802 4.350 0.194 0.000 0.278 77 E C -1.811 174.952 176.600 0.273 0.000 0.910 77 E CA -1.393 55.145 56.400 0.231 0.000 0.757 77 E CB 2.996 32.802 29.700 0.176 0.000 1.218 77 E HN 0.817 9.388 8.360 0.352 0.000 0.435 78 G N 0.648 109.571 108.800 0.205 0.000 2.347 78 G HA2 -0.225 3.901 3.960 0.277 0.000 0.321 78 G HA3 -0.225 3.853 3.960 0.197 0.000 0.321 78 G C -0.460 174.498 174.900 0.098 0.000 1.412 78 G CA -0.272 44.953 45.100 0.208 0.000 0.990 78 G HN -0.309 8.078 8.290 0.162 0.000 0.637 79 K N -0.014 120.432 120.400 0.077 0.000 2.052 79 K HA -0.270 4.083 4.320 0.056 0.000 0.215 79 K C -0.006 176.609 176.600 0.026 0.000 1.053 79 K CA 2.360 58.674 56.287 0.045 0.000 0.934 79 K CB 0.005 32.523 32.500 0.030 0.000 0.717 79 K HN 0.262 8.583 8.250 0.118 0.000 0.450 80 N N -4.397 114.287 118.700 -0.027 0.000 2.214 80 N HA 0.076 4.815 4.740 -0.002 0.000 0.214 80 N C -1.146 174.325 175.510 -0.064 0.000 1.132 80 N CA -1.156 51.871 53.050 -0.039 0.000 0.856 80 N CB -0.291 38.151 38.487 -0.075 0.000 1.020 80 N HN 0.096 8.441 8.380 -0.074 -0.010 0.509 81 c N -4.630 113.959 118.600 -0.017 0.000 4.507 81 c HA -0.243 4.305 4.570 0.140 0.105 0.285 81 c C 0.435 174.505 174.090 -0.034 0.000 1.335 81 c CA 0.161 56.509 56.329 0.032 0.000 1.953 81 c CB -2.978 39.510 42.510 -0.036 0.000 1.262 81 c HN -0.538 7.455 8.230 0.011 0.244 0.776 82 E N 0.056 120.143 120.200 -0.189 0.000 2.152 82 E HA -0.220 4.006 4.350 -0.207 0.000 0.192 82 E C -0.384 176.085 176.600 -0.218 0.000 0.983 82 E CA 1.813 58.029 56.400 -0.307 0.000 0.818 82 E CB 0.441 29.803 29.700 -0.563 0.000 0.758 82 E HN 0.097 8.306 8.360 -0.234 0.011 0.467 83 F N -1.514 118.509 119.950 0.122 0.000 2.384 83 F HA 0.131 4.717 4.527 0.097 0.000 0.338 83 F C -0.933 174.974 175.800 0.177 0.000 1.103 83 F CA -0.630 57.441 58.000 0.117 0.000 1.157 83 F CB 0.909 39.953 39.000 0.074 0.000 1.167 83 F HN -0.761 7.427 8.300 -0.159 0.017 0.529 84 S N 0.958 116.849 115.700 0.318 0.000 2.578 84 S HA 0.336 4.866 4.470 0.100 0.000 0.301 84 S C 0.703 175.320 174.600 0.028 0.000 1.091 84 S CA -1.436 56.839 58.200 0.126 0.000 1.032 84 S CB 2.750 65.993 63.200 0.071 0.000 1.064 84 S HN 0.244 8.742 8.310 0.313 0.000 0.508 85 T N -1.574 112.926 114.554 -0.089 0.000 3.406 85 T HA 0.065 4.404 4.350 -0.017 0.000 0.244 85 T C -0.024 174.634 174.700 -0.070 0.000 0.949 85 T CA -0.489 61.575 62.100 -0.059 0.000 0.926 85 T CB -0.418 68.406 68.868 -0.074 0.000 1.089 85 T HN 0.204 8.318 8.240 -0.210 0.000 0.604 86 R N 0.000 120.467 120.500 -0.055 0.000 2.786 86 R HA 0.000 4.303 4.340 -0.062 0.000 0.208 86 R CA 0.000 56.073 56.100 -0.044 0.000 0.921 86 R CB 0.000 30.283 30.300 -0.028 0.000 0.687 86 R HN 0.000 8.127 8.270 -0.038 0.120 0.535