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 1apf_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVPcLcDSDG PRPRGNTLSG ILWFYPSGcP SGWHNcKAHG PNIGWccKK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.818 3.960 -0.237 0.000 0.244 1 G C 0.000 174.827 174.900 -0.122 0.000 0.946 1 G CA 0.000 44.979 45.100 -0.202 0.000 0.502 2 V N 0.464 120.304 119.914 -0.123 0.000 2.680 2 V HA 0.408 4.506 4.120 -0.037 0.000 0.309 2 V C -1.925 174.157 176.094 -0.020 0.000 1.052 2 V CA -3.748 58.519 62.300 -0.054 0.000 0.908 2 V CB 2.674 34.469 31.823 -0.046 0.000 1.001 2 V HN 0.200 8.281 8.190 -0.180 0.000 0.431 3 P HA 0.618 5.274 4.420 0.076 -0.190 0.284 3 P C -1.117 176.209 177.300 0.044 0.000 1.253 3 P CA -1.049 62.081 63.100 0.050 0.000 0.800 3 P CB 0.781 32.513 31.700 0.054 0.000 0.961 4 c N 0.703 119.341 118.600 0.063 0.000 3.213 4 c HA 0.410 5.005 4.570 0.041 0.000 0.319 4 c C -1.309 172.819 174.090 0.063 0.000 1.386 4 c CA -2.946 53.415 56.329 0.054 0.000 1.494 4 c CB 3.059 45.600 42.510 0.052 0.000 1.905 4 c HN 0.466 8.748 8.230 0.087 0.000 0.456 5 L N 0.255 121.510 121.223 0.054 0.000 2.375 5 L HA 0.315 4.935 4.340 0.056 -0.247 0.271 5 L C -0.828 176.079 176.870 0.062 0.000 1.107 5 L CA 0.365 55.238 54.840 0.055 0.000 0.806 5 L CB 1.410 43.496 42.059 0.045 0.000 1.146 5 L HN 0.133 8.391 8.230 0.046 0.000 0.447 6 c N 1.446 120.083 118.600 0.062 0.000 3.205 6 c HA 0.190 4.793 4.570 0.055 0.000 0.372 6 c C -0.701 173.420 174.090 0.052 0.000 1.892 6 c CA -1.902 54.460 56.329 0.055 0.000 1.516 6 c CB 3.036 45.582 42.510 0.059 0.000 2.371 6 c HN -0.128 8.309 8.230 0.059 -0.172 0.468 7 D N 1.871 122.280 120.400 0.016 0.000 2.084 7 D HA -0.132 4.578 4.640 0.116 0.000 0.199 7 D C 1.111 177.446 176.300 0.058 0.000 0.981 7 D CA 2.270 56.294 54.000 0.040 0.000 0.841 7 D CB 0.932 41.672 40.800 -0.100 0.000 0.997 7 D HN 0.125 8.379 8.370 -0.021 0.104 0.454 8 S N -2.369 113.355 115.700 0.040 0.000 2.710 8 S HA -0.017 4.484 4.470 0.052 0.000 0.224 8 S C 0.117 174.744 174.600 0.045 0.000 0.948 8 S CA 0.511 58.739 58.200 0.046 0.000 0.949 8 S CB 0.279 63.506 63.200 0.044 0.000 0.778 8 S HN -0.622 7.700 8.310 0.020 0.000 0.498 9 D N 2.383 122.811 120.400 0.048 0.000 2.540 9 D HA -0.120 4.548 4.640 0.047 0.000 0.237 9 D C -0.653 175.672 176.300 0.041 0.000 1.181 9 D CA 0.803 54.831 54.000 0.047 0.000 1.119 9 D CB -1.776 39.055 40.800 0.052 0.000 1.119 9 D HN -0.085 8.152 8.370 0.049 0.163 0.498 10 G N 3.096 111.918 108.800 0.037 0.000 2.861 10 G HA2 0.258 4.235 3.960 0.030 0.000 0.140 10 G HA3 0.258 4.236 3.960 0.031 0.000 0.140 10 G C -1.515 173.401 174.900 0.026 0.000 1.440 10 G CA 1.086 46.204 45.100 0.031 0.000 0.907 10 G HN -0.032 8.246 8.290 0.037 0.034 0.686 11 P HA 0.090 4.520 4.420 0.017 0.000 0.269 11 P C -1.276 176.035 177.300 0.017 0.000 1.461 11 P CA -0.280 62.831 63.100 0.019 0.000 0.809 11 P CB -1.029 30.682 31.700 0.018 0.000 1.503 12 R N 0.276 120.788 120.500 0.020 0.000 2.500 12 R HA 0.296 4.645 4.340 0.014 0.000 0.277 12 R C -1.381 174.927 176.300 0.014 0.000 1.026 12 R CA -2.505 53.606 56.100 0.018 0.000 1.058 12 R CB 0.650 30.966 30.300 0.026 0.000 1.078 12 R HN -0.352 7.796 8.270 0.024 0.136 0.509 13 P HA 0.014 4.438 4.420 0.006 0.000 0.339 13 P C -0.724 176.581 177.300 0.009 0.000 1.376 13 P CA -0.521 62.583 63.100 0.006 0.000 0.797 13 P CB 0.602 32.302 31.700 -0.000 0.000 1.872 14 R N -1.380 119.124 120.500 0.006 0.000 2.538 14 R HA -0.368 3.977 4.340 0.009 0.000 0.273 14 R C 1.604 177.912 176.300 0.014 0.000 0.967 14 R CA 1.783 57.888 56.100 0.008 0.000 1.101 14 R CB -0.956 29.347 30.300 0.005 0.000 0.908 14 R HN 0.266 8.537 8.270 0.002 0.000 0.411 15 G N 4.555 113.365 108.800 0.017 0.000 2.358 15 G HA2 -0.535 3.439 3.960 0.024 0.000 0.224 15 G HA3 -0.535 3.441 3.960 0.028 0.000 0.224 15 G C 0.963 175.880 174.900 0.027 0.000 1.073 15 G CA 0.513 45.627 45.100 0.024 0.000 0.635 15 G HN 0.162 8.460 8.290 0.015 0.000 0.509 16 N N 1.161 119.876 118.700 0.025 0.000 2.476 16 N HA -0.389 4.366 4.740 0.026 0.000 0.149 16 N C 0.719 176.248 175.510 0.032 0.000 0.173 16 N CA 3.274 56.340 53.050 0.026 0.000 1.981 16 N CB -0.524 37.976 38.487 0.021 0.000 0.979 16 N HN 0.436 8.710 8.380 0.021 0.120 0.769 17 T N -5.649 108.923 114.554 0.031 0.000 3.144 17 T HA 0.077 4.818 4.350 0.037 -0.369 0.249 17 T C -0.295 174.429 174.700 0.040 0.000 1.089 17 T CA 1.236 63.357 62.100 0.034 0.000 0.989 17 T CB 0.331 69.216 68.868 0.029 0.000 0.992 17 T HN 0.081 8.302 8.240 0.027 0.035 0.540 18 L N 0.070 121.319 121.223 0.043 0.000 3.556 18 L HA 0.335 4.898 4.340 0.056 -0.189 0.346 18 L C -0.545 176.362 176.870 0.062 0.000 1.340 18 L CA -0.387 54.484 54.840 0.051 0.000 0.962 18 L CB 0.858 42.941 42.059 0.040 0.000 1.384 18 L HN -0.098 7.932 8.230 0.040 0.224 0.615 19 S N 2.073 117.811 115.700 0.063 0.000 2.815 19 S HA 0.043 4.550 4.470 0.061 0.000 0.254 19 S C -0.859 173.802 174.600 0.103 0.000 1.197 19 S CA 0.583 58.823 58.200 0.067 0.000 1.216 19 S CB -0.713 62.515 63.200 0.047 0.000 0.871 19 S HN -0.162 8.183 8.310 0.057 0.000 0.473 20 G N -1.714 107.169 108.800 0.138 0.000 2.720 20 G HA2 0.417 4.560 3.960 0.277 0.000 0.295 20 G HA3 0.417 4.497 3.960 0.208 0.005 0.295 20 G C -2.884 172.166 174.900 0.249 0.000 1.437 20 G CA -0.012 45.224 45.100 0.226 0.000 0.886 20 G HN -0.679 7.582 8.290 0.118 0.101 0.509 21 I N 0.399 121.204 120.570 0.392 0.000 2.648 21 I HA 0.780 5.184 4.170 0.117 -0.165 0.304 21 I C -0.444 175.708 176.117 0.060 0.000 1.009 21 I CA -3.730 57.693 61.300 0.205 0.000 1.114 21 I CB 3.574 41.739 38.000 0.276 0.000 1.293 21 I HN 0.831 9.318 8.210 0.630 0.101 0.449 22 L N -0.592 120.575 121.223 -0.094 0.000 2.436 22 L HA 0.179 4.675 4.340 0.085 -0.106 0.265 22 L C -0.976 175.715 176.870 -0.298 0.000 1.168 22 L CA -0.234 54.572 54.840 -0.056 0.000 0.815 22 L CB 0.345 42.401 42.059 -0.005 0.000 1.109 22 L HN -0.030 8.137 8.230 -0.105 0.000 0.462 23 W N 1.138 122.514 121.300 0.126 0.000 2.839 23 W HA 0.146 4.874 4.660 0.114 0.000 0.334 23 W C -1.178 175.542 176.519 0.334 0.000 1.064 23 W CA -1.119 56.323 57.345 0.161 0.000 1.236 23 W CB 3.772 33.226 29.460 -0.011 0.000 1.405 23 W HN 0.462 8.674 8.180 0.291 0.142 0.478 24 F N 3.438 123.688 119.950 0.501 0.000 2.833 24 F HA 0.062 4.719 4.527 0.217 0.000 0.327 24 F C -0.943 175.116 175.800 0.431 0.000 1.184 24 F CA -1.020 57.186 58.000 0.343 0.000 1.328 24 F CB -0.607 38.475 39.000 0.138 0.000 1.440 24 F HN 0.578 9.384 8.300 0.844 0.000 0.569 25 Y N 1.228 121.806 120.300 0.463 0.000 2.338 25 Y HA 0.375 5.057 4.550 0.220 0.000 0.333 25 Y C -1.693 174.402 175.900 0.325 0.000 0.968 25 Y CA -2.804 55.459 58.100 0.272 0.000 1.123 25 Y CB 1.742 40.233 38.460 0.050 0.000 1.165 25 Y HN -0.492 8.191 8.280 0.810 0.084 0.452 26 P HA -0.045 4.614 4.420 0.398 0.000 0.225 26 P C -0.563 176.849 177.300 0.188 0.000 1.148 26 P CA 1.478 64.729 63.100 0.251 0.000 0.779 26 P CB 0.343 32.097 31.700 0.090 0.000 0.780 27 S N -4.458 111.301 115.700 0.098 0.000 2.634 27 S HA 0.033 4.463 4.470 -0.067 0.000 0.221 27 S C 0.047 174.456 174.600 -0.319 0.000 0.952 27 S CA -0.865 57.301 58.200 -0.057 0.000 0.930 27 S CB 0.214 63.426 63.200 0.020 0.000 0.780 27 S HN -0.333 8.036 8.310 0.184 0.051 0.498 28 G N 1.965 110.402 108.800 -0.605 0.000 2.826 28 G HA2 -0.322 1.809 3.960 -3.049 0.000 0.233 28 G HA3 -0.322 3.028 3.960 -1.018 0.000 0.233 28 G C -2.123 172.409 174.900 -0.613 0.000 1.296 28 G CA -0.372 43.938 45.100 -1.316 0.000 1.001 28 G HN -0.290 7.641 8.290 -0.283 0.190 0.576 29 c N 4.041 122.376 118.600 -0.442 0.000 2.466 29 c HA 0.350 4.667 4.570 -0.421 0.000 0.379 29 c C -1.068 172.648 174.090 -0.623 0.000 1.251 29 c CA -2.189 53.887 56.329 -0.421 0.000 2.263 29 c CB -0.556 41.826 42.510 -0.213 0.000 2.511 29 c HN 0.242 8.209 8.230 -0.439 0.000 0.573 30 P HA 0.061 3.760 4.420 -1.202 0.000 0.274 30 P C -0.515 176.476 177.300 -0.515 0.000 1.256 30 P CA -0.705 61.611 63.100 -1.305 0.000 0.795 30 P CB 1.047 31.402 31.700 -2.242 0.000 1.038 31 S N 0.029 115.512 115.700 -0.362 0.000 2.670 31 S HA -0.326 4.080 4.470 -0.107 0.000 0.308 31 S C 0.851 175.443 174.600 -0.013 0.000 1.232 31 S CA 2.370 60.492 58.200 -0.129 0.000 1.126 31 S CB -0.373 62.772 63.200 -0.092 0.000 0.897 31 S HN 0.313 8.348 8.310 -0.458 0.000 0.508 32 G N 5.183 113.978 108.800 -0.008 0.000 2.211 32 G HA2 -0.216 3.680 3.960 -0.106 0.000 0.201 32 G HA3 -0.216 3.679 3.960 -0.109 0.000 0.201 32 G C -0.866 173.894 174.900 -0.234 0.000 0.997 32 G CA -0.389 44.655 45.100 -0.093 0.000 0.652 32 G HN -0.060 8.216 8.290 -0.024 0.000 0.500 33 W N -1.291 119.899 121.300 -0.183 0.000 2.671 33 W HA 0.573 5.371 4.660 -0.040 -0.162 0.360 33 W C -1.015 175.483 176.519 -0.035 0.000 1.128 33 W CA -1.027 56.242 57.345 -0.126 0.000 1.184 33 W CB 2.350 31.631 29.460 -0.299 0.000 1.415 33 W HN -0.198 8.038 8.180 0.191 0.058 0.604 34 H N 0.082 119.222 119.070 0.116 0.000 3.043 34 H HA 0.081 4.635 4.556 -0.004 0.000 0.244 34 H C -0.936 174.420 175.328 0.045 0.000 1.199 34 H CA -0.740 55.326 56.048 0.030 0.000 0.956 34 H CB 1.529 31.284 29.762 -0.011 0.000 2.305 34 H HN -0.023 8.450 8.280 0.321 0.000 0.665 35 N N -2.703 116.041 118.700 0.073 0.000 4.654 35 N HA -0.435 4.387 4.740 0.137 0.000 0.343 35 N C -1.940 173.638 175.510 0.114 0.000 1.678 35 N CA 1.818 54.908 53.050 0.067 0.000 2.945 35 N CB 0.332 38.776 38.487 -0.071 0.000 0.396 35 N HN -0.154 8.321 8.380 0.158 0.000 0.828 36 c N -0.392 118.281 118.600 0.122 0.000 2.904 36 c HA 0.222 4.847 4.570 0.091 0.000 0.524 36 c C -1.146 172.961 174.090 0.029 0.000 1.313 36 c CA -0.358 56.032 56.329 0.101 0.000 2.614 36 c CB 3.342 45.946 42.510 0.158 0.000 3.335 36 c HN 0.505 8.746 8.230 0.140 0.072 0.519 37 K N 2.512 122.930 120.400 0.031 0.000 2.464 37 K HA 0.323 4.587 4.320 -0.193 -0.060 0.252 37 K C -1.318 175.215 176.600 -0.111 0.000 1.000 37 K CA -1.421 54.819 56.287 -0.079 0.000 0.951 37 K CB 1.306 33.818 32.500 0.019 0.000 1.183 37 K HN 0.400 8.606 8.250 0.101 0.104 0.445 38 A N 6.415 129.015 122.820 -0.366 0.000 2.346 38 A HA 0.035 4.374 4.320 0.031 0.000 0.242 38 A C -0.734 176.835 177.584 -0.026 0.000 1.323 38 A CA 1.213 53.147 52.037 -0.171 0.000 0.940 38 A CB -0.314 18.609 19.000 -0.129 0.000 0.943 38 A HN 0.769 8.590 8.150 -0.548 0.000 0.501 39 H N -5.265 113.888 119.070 0.138 0.000 3.052 39 H HA 0.184 4.796 4.556 0.094 0.000 0.257 39 H C 0.124 175.489 175.328 0.061 0.000 1.193 39 H CA -1.498 54.605 56.048 0.092 0.000 1.072 39 H CB 0.269 30.066 29.762 0.059 0.000 1.685 39 H HN -0.437 7.584 8.280 -0.160 0.164 0.630 40 G N -0.437 108.451 108.800 0.147 0.000 2.250 40 G HA2 -0.163 3.706 3.960 -0.152 0.000 0.196 40 G HA3 -0.163 3.766 3.960 -0.051 0.000 0.196 40 G C -2.595 172.325 174.900 0.034 0.000 1.308 40 G CA -0.350 44.745 45.100 -0.007 0.000 1.207 40 G HN -0.569 7.838 8.290 0.196 0.000 0.505 41 P HA 0.147 4.532 4.420 -0.059 0.000 0.288 41 P C -1.083 176.070 177.300 -0.244 0.000 1.291 41 P CA -0.828 62.218 63.100 -0.089 0.000 0.766 41 P CB 1.229 32.899 31.700 -0.050 0.000 1.242 42 N N -1.463 117.095 118.700 -0.236 0.000 2.353 42 N HA -0.008 4.436 4.740 -0.493 0.000 0.185 42 N C 0.449 175.754 175.510 -0.342 0.000 1.098 42 N CA 1.066 53.914 53.050 -0.336 0.000 0.872 42 N CB 0.077 38.425 38.487 -0.231 0.000 0.970 42 N HN 0.413 8.695 8.380 -0.162 0.000 0.467 43 I N -1.284 119.138 120.570 -0.247 0.000 3.862 43 I HA 0.111 4.102 4.170 -0.297 0.000 0.328 43 I C -0.567 175.397 176.117 -0.255 0.000 1.474 43 I CA -0.267 60.900 61.300 -0.223 0.000 1.215 43 I CB -1.230 36.730 38.000 -0.066 0.000 1.183 43 I HN -0.410 7.622 8.210 -0.186 0.066 0.413 44 G N -0.846 107.719 108.800 -0.392 0.000 2.885 44 G HA2 -0.252 3.549 3.960 -0.381 0.000 0.685 44 G HA3 -0.252 3.623 3.960 -0.047 0.056 0.685 44 G C -1.185 173.656 174.900 -0.099 0.000 1.216 44 G CA -0.833 44.114 45.100 -0.254 0.000 0.790 44 G HN -0.819 7.034 8.290 -0.469 0.155 0.631 45 W N 0.762 122.100 121.300 0.064 0.000 2.264 45 W HA -0.161 4.563 4.660 0.042 -0.038 0.331 45 W C 0.650 177.243 176.519 0.124 0.000 1.364 45 W CA -0.550 56.842 57.345 0.078 0.000 1.253 45 W CB -0.338 29.170 29.460 0.081 0.000 1.215 45 W HN -0.272 7.988 8.180 0.132 0.000 0.561 46 c N 3.533 122.303 118.600 0.283 0.000 2.394 46 c HA 0.471 5.362 4.570 0.245 -0.174 0.362 46 c C -0.144 174.120 174.090 0.291 0.000 1.268 46 c CA 0.527 57.002 56.329 0.242 0.000 1.828 46 c CB -1.706 40.893 42.510 0.149 0.000 2.442 46 c HN 0.623 8.898 8.230 0.230 0.094 0.549 47 c N 5.266 124.106 118.600 0.400 0.000 3.205 47 c HA 0.303 5.062 4.570 0.315 0.000 0.372 47 c C -2.221 172.239 174.090 0.616 0.000 1.892 47 c CA -1.148 55.457 56.329 0.460 0.000 1.516 47 c CB 4.182 46.984 42.510 0.486 0.000 2.371 47 c HN 1.279 9.675 8.230 0.440 0.097 0.468 48 K N -0.914 119.881 120.400 0.658 0.000 2.533 48 K HA 0.243 4.915 4.320 0.587 0.000 0.284 48 K C -2.133 174.455 176.600 -0.019 0.000 1.025 48 K CA -1.703 54.834 56.287 0.417 0.000 0.900 48 K CB 2.318 34.929 32.500 0.184 0.000 1.519 48 K HN -0.050 8.548 8.250 0.580 0.000 0.432 49 K N 0.000 120.109 120.400 -0.485 0.000 2.780 49 K HA 0.000 3.772 4.320 -1.153 -0.143 0.191 49 K CA 0.000 55.821 56.287 -0.777 0.000 0.838 49 K CB 0.000 32.037 32.500 -0.771 0.000 1.064 49 K HN 0.000 8.078 8.250 -0.287 0.000 0.543