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 2e3e_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATcDLASFSS QWVTPNDSLc AAHcLVKGYR GGYcKNKIcH cRDKF 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 A HA 0.000 4.349 4.320 0.048 0.000 0.244 1 A C 0.000 177.607 177.584 0.039 0.000 1.274 1 A CA 0.000 52.062 52.037 0.041 0.000 0.836 1 A CB 0.000 19.022 19.000 0.036 0.000 0.831 2 T N -0.941 113.639 114.554 0.043 0.000 2.919 2 T HA 0.009 4.388 4.350 0.048 0.000 0.302 2 T C 1.081 175.802 174.700 0.035 0.000 1.031 2 T CA -0.892 61.235 62.100 0.045 0.000 1.127 2 T CB 0.673 69.571 68.868 0.051 0.000 0.952 2 T HN -0.386 7.881 8.240 0.045 0.000 0.540 3 c N 6.549 125.167 118.600 0.029 0.000 2.289 3 c HA 0.040 4.601 4.570 -0.014 0.000 0.391 3 c C -0.708 173.382 174.090 -0.000 0.000 1.304 3 c CA -0.722 55.608 56.329 0.001 0.000 1.679 3 c CB -2.387 40.118 42.510 -0.008 0.000 1.885 3 c HN 0.890 9.146 8.230 0.044 0.000 0.587 4 D N 0.513 120.925 120.400 0.020 0.000 2.561 4 D HA 0.080 4.727 4.640 0.012 0.000 0.232 4 D C -1.112 175.209 176.300 0.035 0.000 1.198 4 D CA 0.393 54.408 54.000 0.025 0.000 0.826 4 D CB 0.175 40.997 40.800 0.037 0.000 0.992 4 D HN -0.328 7.930 8.370 0.030 0.130 0.490 5 L N -1.977 119.259 121.223 0.021 0.000 2.363 5 L HA 0.207 4.587 4.340 0.066 0.000 0.239 5 L C -0.700 176.158 176.870 -0.021 0.000 1.172 5 L CA -0.873 53.991 54.840 0.040 0.000 1.126 5 L CB 1.772 43.882 42.059 0.085 0.000 1.616 5 L HN -0.742 7.375 8.230 -0.003 0.111 0.457 6 A N -2.309 120.477 122.820 -0.056 0.000 2.791 6 A HA -0.253 3.851 4.320 -0.360 0.000 0.292 6 A C -0.674 176.891 177.584 -0.032 0.000 1.487 6 A CA 0.515 52.408 52.037 -0.241 0.000 0.760 6 A CB -1.211 17.511 19.000 -0.464 0.000 1.031 6 A HN 0.218 8.405 8.150 0.061 0.000 0.503 7 S N -0.119 115.631 115.700 0.084 0.000 4.175 7 S HA 0.128 4.869 4.470 0.126 -0.195 0.193 7 S C 0.044 174.795 174.600 0.252 0.000 1.373 7 S CA 0.060 58.347 58.200 0.145 0.000 0.908 7 S CB -1.562 61.722 63.200 0.140 0.000 1.547 7 S HN 0.078 8.441 8.310 0.107 0.011 0.440 8 F N 2.944 122.908 119.950 0.024 0.000 2.183 8 F HA -0.500 4.035 4.527 0.014 0.000 0.318 8 F C -0.517 175.337 175.800 0.090 0.000 1.438 8 F CA 2.495 60.517 58.000 0.037 0.000 0.912 8 F CB -1.142 37.877 39.000 0.032 0.000 4.134 8 F HN 0.394 8.756 8.300 0.211 0.064 0.137 9 S N 2.937 118.436 115.700 -0.336 0.000 2.677 9 S HA 0.309 5.029 4.470 -0.190 -0.364 0.246 9 S C 0.283 174.865 174.600 -0.031 0.000 1.005 9 S CA 0.386 58.419 58.200 -0.277 0.000 1.062 9 S CB -1.113 61.790 63.200 -0.496 0.000 0.778 9 S HN 0.160 8.228 8.310 -0.403 0.000 0.461 10 S N 1.777 117.524 115.700 0.079 0.000 2.345 10 S HA -0.162 4.341 4.470 0.056 0.000 0.219 10 S C 0.340 174.983 174.600 0.073 0.000 1.031 10 S CA 3.061 61.311 58.200 0.084 0.000 0.984 10 S CB 0.394 63.661 63.200 0.112 0.000 0.874 10 S HN -0.431 7.855 8.310 0.128 0.101 0.451 11 Q N -2.744 117.141 119.800 0.140 0.000 2.057 11 Q HA 0.073 4.417 4.340 0.006 0.000 0.216 11 Q C -1.414 174.612 176.000 0.043 0.000 0.788 11 Q CA -0.432 55.424 55.803 0.087 0.000 1.053 11 Q CB 1.534 30.343 28.738 0.119 0.000 1.210 11 Q HN 0.221 8.624 8.270 0.222 0.000 0.455 12 W N -1.751 119.517 121.300 -0.052 0.000 3.127 12 W HA 0.167 4.798 4.660 -0.049 0.000 0.330 12 W C -0.775 175.675 176.519 -0.114 0.000 1.187 12 W CA -0.266 57.041 57.345 -0.063 0.000 1.198 12 W CB 2.666 32.101 29.460 -0.041 0.000 1.408 12 W HN -0.629 7.612 8.180 0.203 0.061 0.529 13 V N 3.785 123.763 119.914 0.107 0.000 3.387 13 V HA -0.011 4.074 4.120 -0.058 0.000 0.353 13 V C -0.483 175.616 176.094 0.009 0.000 1.193 13 V CA -0.805 61.500 62.300 0.007 0.000 1.379 13 V CB -0.640 31.173 31.823 -0.017 0.000 1.157 13 V HN 0.353 8.595 8.190 0.086 0.000 0.431 14 T N 6.321 120.867 114.554 -0.014 0.000 2.867 14 T HA 0.033 4.401 4.350 0.031 0.000 0.297 14 T C -1.198 173.364 174.700 -0.230 0.000 0.989 14 T CA -0.552 61.501 62.100 -0.078 0.000 1.159 14 T CB 0.323 69.148 68.868 -0.073 0.000 0.928 14 T HN -0.365 7.754 8.240 0.031 0.140 0.538 15 P HA 0.036 4.419 4.420 -0.061 0.000 0.217 15 P C -0.331 177.060 177.300 0.151 0.000 1.154 15 P CA 1.866 64.961 63.100 -0.008 0.000 0.841 15 P CB 0.693 32.411 31.700 0.030 0.000 0.790 16 N N -5.627 113.244 118.700 0.284 0.000 2.247 16 N HA -0.030 5.186 4.740 0.794 0.000 0.317 16 N C -2.071 173.582 175.510 0.239 0.000 0.873 16 N CA 0.347 53.639 53.050 0.403 0.000 0.629 16 N CB 0.501 39.088 38.487 0.167 0.000 2.199 16 N HN -0.449 8.045 8.380 0.191 0.000 0.945 17 D N 1.670 122.153 120.400 0.138 0.000 2.581 17 D HA -0.028 4.610 4.640 -0.004 0.000 0.238 17 D C 1.336 177.672 176.300 0.061 0.000 1.145 17 D CA 1.311 55.341 54.000 0.051 0.000 0.866 17 D CB 0.055 40.875 40.800 0.032 0.000 1.151 17 D HN -0.228 8.218 8.370 0.126 0.000 0.500 18 S N 4.750 120.425 115.700 -0.042 0.000 2.380 18 S HA -0.303 4.196 4.470 -0.042 -0.054 0.217 18 S C 1.317 175.914 174.600 -0.004 0.000 1.036 18 S CA 2.720 60.890 58.200 -0.050 0.000 1.050 18 S CB 0.614 63.732 63.200 -0.136 0.000 1.016 18 S HN 0.459 8.706 8.310 -0.104 0.000 0.419 19 L N -3.997 117.215 121.223 -0.018 0.000 3.737 19 L HA -0.339 3.968 4.340 -0.055 0.000 0.370 19 L C -0.973 175.857 176.870 -0.068 0.000 0.709 19 L CA 2.106 56.911 54.840 -0.057 0.000 2.983 19 L CB -0.648 41.349 42.059 -0.105 0.000 0.704 19 L HN 0.098 8.329 8.230 0.001 0.000 0.728 20 c N -3.438 115.137 118.600 -0.042 0.000 2.935 20 c HA 0.209 4.753 4.570 -0.043 0.000 0.305 20 c C -1.673 172.427 174.090 0.018 0.000 1.832 20 c CA -0.134 56.176 56.329 -0.032 0.000 1.073 20 c CB -1.572 40.905 42.510 -0.056 0.000 2.024 20 c HN 0.152 8.215 8.230 -0.020 0.155 0.660 21 A N 0.409 123.243 122.820 0.024 0.000 1.508 21 A HA 0.105 4.472 4.320 0.079 0.000 0.143 21 A C -0.385 177.176 177.584 -0.038 0.000 1.532 21 A CA 0.494 52.554 52.037 0.038 0.000 2.572 21 A CB 0.325 19.387 19.000 0.103 0.000 2.693 21 A HN -0.365 7.789 8.150 0.007 0.000 1.315 22 A N 1.187 123.900 122.820 -0.179 0.000 1.906 22 A HA -0.429 3.682 4.320 -0.349 0.000 0.222 22 A C 1.656 179.143 177.584 -0.163 0.000 1.282 22 A CA 3.698 55.563 52.037 -0.287 0.000 0.675 22 A CB -1.465 17.301 19.000 -0.391 0.000 0.838 22 A HN 0.622 8.660 8.150 -0.187 0.000 0.469 23 H N -3.091 115.925 119.070 -0.089 0.000 2.319 23 H HA -0.199 4.312 4.556 -0.074 0.000 0.299 23 H C 2.612 177.891 175.328 -0.080 0.000 1.092 23 H CA 3.070 59.071 56.048 -0.078 0.000 1.302 23 H CB -0.508 29.208 29.762 -0.077 0.000 1.373 23 H HN 0.157 8.359 8.280 -0.130 0.000 0.497 24 c N -0.562 118.076 118.600 0.063 0.000 2.440 24 c HA -0.275 4.242 4.570 -0.089 0.000 0.278 24 c C 1.984 176.103 174.090 0.048 0.000 1.295 24 c CA 3.193 59.528 56.329 0.009 0.000 1.738 24 c CB -1.653 40.886 42.510 0.050 0.000 1.987 24 c HN -0.276 7.999 8.230 0.075 0.000 0.492 25 L N -0.380 120.884 121.223 0.068 0.000 2.127 25 L HA -0.340 4.141 4.340 0.234 0.000 0.211 25 L C 2.736 179.655 176.870 0.082 0.000 1.089 25 L CA 2.899 57.814 54.840 0.125 0.000 0.757 25 L CB -0.829 41.272 42.059 0.070 0.000 0.899 25 L HN 0.415 8.482 8.230 0.042 0.189 0.434 26 V N -0.871 119.061 119.914 0.030 0.000 2.255 26 V HA -0.457 3.676 4.120 0.023 0.000 0.247 26 V C 1.417 177.526 176.094 0.026 0.000 1.051 26 V CA 3.788 66.101 62.300 0.022 0.000 1.018 26 V CB -0.157 31.674 31.823 0.013 0.000 0.641 26 V HN -0.530 7.644 8.190 0.016 0.025 0.445 27 K N -2.322 118.088 120.400 0.016 0.000 2.116 27 K HA -0.076 4.265 4.320 0.036 0.000 0.203 27 K C 0.726 177.359 176.600 0.055 0.000 1.052 27 K CA 0.402 56.719 56.287 0.051 0.000 0.952 27 K CB 0.929 33.427 32.500 -0.004 0.000 0.729 27 K HN -0.455 7.792 8.250 -0.004 0.000 0.446 28 G N -2.615 106.166 108.800 -0.031 0.000 2.245 28 G HA2 -0.216 3.389 3.960 -0.715 0.000 0.116 28 G HA3 -0.216 3.351 3.960 -0.655 0.000 0.116 28 G C -1.893 172.339 174.900 -1.114 0.000 1.054 28 G CA -0.307 44.379 45.100 -0.691 0.000 0.728 28 G HN 0.125 8.280 8.290 0.046 0.163 0.483 29 Y N -1.277 118.650 120.300 -0.622 0.000 2.528 29 Y HA 0.593 5.006 4.550 -0.434 -0.123 0.335 29 Y C -1.337 174.514 175.900 -0.082 0.000 1.093 29 Y CA -1.939 55.947 58.100 -0.357 0.000 1.134 29 Y CB 3.582 41.926 38.460 -0.194 0.000 1.253 29 Y HN -0.090 8.094 8.280 0.054 0.129 0.478 30 R N -3.194 117.409 120.500 0.172 0.000 2.569 30 R HA 0.276 4.738 4.340 0.204 0.000 0.429 30 R C -1.740 174.633 176.300 0.122 0.000 0.994 30 R CA -1.089 55.140 56.100 0.215 0.000 1.089 30 R CB -0.017 30.491 30.300 0.347 0.000 1.420 30 R HN 0.137 8.467 8.270 0.101 0.000 0.615 31 G N -2.989 105.858 108.800 0.077 0.000 2.380 31 G HA2 0.020 3.990 3.960 0.016 0.000 0.305 31 G HA3 0.020 4.132 3.960 0.035 -0.130 0.305 31 G C -2.538 172.343 174.900 -0.033 0.000 1.672 31 G CA 0.705 45.821 45.100 0.026 0.000 0.904 31 G HN -0.568 7.778 8.290 0.093 0.000 0.686 32 G N 0.028 108.774 108.800 -0.090 0.000 2.368 32 G HA2 0.344 4.141 3.960 -0.271 0.000 0.293 32 G HA3 0.344 4.195 3.960 -0.361 -0.107 0.293 32 G C -2.153 172.626 174.900 -0.202 0.000 1.467 32 G CA 0.507 45.452 45.100 -0.259 0.000 0.804 32 G HN -0.663 7.594 8.290 -0.056 0.000 0.535 33 Y N -4.325 116.009 120.300 0.057 0.000 2.632 33 Y HA -0.025 4.544 4.550 0.032 0.000 0.329 33 Y C 0.507 176.432 175.900 0.042 0.000 1.174 33 Y CA -1.912 56.216 58.100 0.046 0.000 1.469 33 Y CB -0.735 37.755 38.460 0.050 0.000 1.242 33 Y HN -0.039 7.578 8.280 -1.106 0.000 0.540 34 c N 1.752 120.446 118.600 0.157 0.000 2.534 34 c HA 0.268 4.958 4.570 -0.012 -0.127 0.385 34 c C -0.076 174.082 174.090 0.113 0.000 1.264 34 c CA -2.176 54.191 56.329 0.063 0.000 2.342 34 c CB 0.874 43.386 42.510 0.003 0.000 2.564 34 c HN 0.294 8.607 8.230 0.138 0.000 0.603 35 K N 3.415 123.854 120.400 0.065 0.000 2.578 35 K HA 0.207 4.582 4.320 0.092 0.000 0.250 35 K C -0.155 176.466 176.600 0.035 0.000 0.955 35 K CA -0.570 55.778 56.287 0.101 0.000 0.825 35 K CB 1.826 34.472 32.500 0.243 0.000 1.151 35 K HN 0.349 8.463 8.250 -0.046 0.108 0.432 36 N N 4.870 123.587 118.700 0.028 0.000 2.356 36 N HA -0.405 4.342 4.740 0.013 0.000 0.217 36 N C -0.336 175.169 175.510 -0.008 0.000 0.296 36 N CA 2.943 56.000 53.050 0.011 0.000 4.166 36 N CB -0.702 37.794 38.487 0.015 0.000 0.821 36 N HN 0.759 9.160 8.380 0.034 0.000 0.229 37 K N -4.370 116.012 120.400 -0.029 0.000 2.948 37 K HA 0.065 4.361 4.320 -0.040 0.000 0.182 37 K C -0.980 175.574 176.600 -0.077 0.000 1.750 37 K CA 0.328 56.588 56.287 -0.045 0.000 1.390 37 K CB 2.618 35.097 32.500 -0.035 0.000 1.986 37 K HN 0.007 8.166 8.250 -0.037 0.069 0.628 38 I N 0.847 121.350 120.570 -0.111 0.000 2.474 38 I HA 0.031 4.293 4.170 -0.123 -0.166 0.287 38 I C 0.117 176.065 176.117 -0.281 0.000 1.048 38 I CA -2.708 58.486 61.300 -0.178 0.000 1.383 38 I CB -0.217 37.662 38.000 -0.203 0.000 1.412 38 I HN -0.449 7.703 8.210 -0.097 0.000 0.531 39 c N 6.912 125.380 118.600 -0.221 0.000 2.435 39 c HA 0.111 4.686 4.570 -0.145 -0.092 0.375 39 c C -0.007 173.906 174.090 -0.294 0.000 1.281 39 c CA -2.254 53.958 56.329 -0.195 0.000 1.963 39 c CB 0.231 42.678 42.510 -0.106 0.000 2.490 39 c HN 0.522 8.655 8.230 -0.160 0.000 0.557 40 H N 6.940 125.955 119.070 -0.092 0.000 2.818 40 H HA 0.240 4.713 4.556 -0.139 0.000 0.269 40 H C -0.365 174.740 175.328 -0.371 0.000 1.277 40 H CA -0.864 55.085 56.048 -0.164 0.000 1.290 40 H CB -1.498 28.250 29.762 -0.023 0.000 1.479 40 H HN 0.645 8.783 8.280 -0.039 0.119 0.507 41 c N 3.359 121.862 118.600 -0.161 0.000 2.502 41 c HA -0.308 4.317 4.570 -0.152 -0.146 0.404 41 c C 0.472 174.490 174.090 -0.120 0.000 1.409 41 c CA 1.610 57.865 56.329 -0.124 0.000 1.648 41 c CB -1.064 41.458 42.510 0.021 0.000 2.571 41 c HN 0.037 8.197 8.230 -0.116 0.000 0.601 42 R N 3.174 123.618 120.500 -0.093 0.000 2.668 42 R HA 0.161 4.564 4.340 0.105 0.000 0.435 42 R C -1.482 174.861 176.300 0.073 0.000 1.059 42 R CA -0.991 55.104 56.100 -0.008 0.000 1.073 42 R CB 0.399 30.593 30.300 -0.176 0.000 1.401 42 R HN 0.827 8.930 8.270 -0.111 0.100 0.590 43 D N 0.254 120.714 120.400 0.099 0.000 2.738 43 D HA 0.143 4.703 4.640 -0.133 0.000 0.218 43 D C -2.356 173.719 176.300 -0.374 0.000 1.345 43 D CA -0.325 53.615 54.000 -0.101 0.000 0.943 43 D CB 2.963 43.740 40.800 -0.039 0.000 1.514 43 D HN -0.428 8.052 8.370 0.285 0.061 0.585 44 K N 2.133 122.087 120.400 -0.742 0.000 2.110 44 K HA 0.642 4.379 4.320 -1.188 -0.130 0.263 44 K C -0.498 175.836 176.600 -0.444 0.000 0.975 44 K CA -1.031 54.647 56.287 -1.016 0.000 0.895 44 K CB 1.298 33.028 32.500 -1.284 0.000 1.060 44 K HN -0.107 7.799 8.250 -0.574 0.000 0.448 45 F N 0.000 119.822 119.950 -0.213 0.000 2.286 45 F HA 0.000 4.466 4.527 -0.102 0.000 0.279 45 F CA 0.000 57.934 58.000 -0.110 0.000 1.383 45 F CB 0.000 38.966 39.000 -0.056 0.000 1.145 45 F HN 0.000 7.484 8.300 -1.185 0.105 0.574