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 3l33_1_F DATA FIRST_RESID 4 DATA SEQUENCE VcSEQAETGP cRAMISRWYF DVTEGKcAPF FYGGcGGNRN NFDTEEYcMA DATA SEQUENCE Vc 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.137 176.094 0.071 0.000 1.182 4 V CA 0.000 62.321 62.300 0.035 0.000 1.235 4 V CB 0.000 31.846 31.823 0.039 0.000 1.184 5 c N 2.115 120.752 118.600 0.061 0.000 2.573 5 c HA 0.211 4.753 4.570 -0.046 0.000 0.273 5 c C 2.157 176.359 174.090 0.187 0.000 1.346 5 c CA 1.235 57.622 56.329 0.096 0.000 1.702 5 c CB -1.371 41.080 42.510 -0.098 0.000 1.751 5 c HN 0.772 nan 8.230 nan 0.000 0.583 6 S N -1.968 113.810 115.700 0.131 0.000 2.733 6 S HA 0.132 4.574 4.470 -0.046 0.000 0.247 6 S C 0.022 174.674 174.600 0.087 0.000 1.043 6 S CA -0.147 58.133 58.200 0.134 0.000 1.066 6 S CB -0.146 63.108 63.200 0.090 0.000 1.045 6 S HN 0.532 nan 8.310 nan 0.000 0.586 7 E N 2.504 122.741 120.200 0.061 0.000 2.437 7 E HA 0.073 4.396 4.350 -0.046 0.000 0.263 7 E C -0.115 176.471 176.600 -0.023 0.000 1.030 7 E CA 0.370 56.775 56.400 0.009 0.000 0.934 7 E CB 0.414 30.106 29.700 -0.013 0.000 0.943 7 E HN 0.561 nan 8.360 nan 0.000 0.444 8 Q N 0.142 119.897 119.800 -0.075 0.000 2.421 8 Q HA 0.221 4.533 4.340 -0.046 0.000 0.255 8 Q C -0.310 175.493 176.000 -0.329 0.000 1.013 8 Q CA -0.311 55.389 55.803 -0.172 0.000 0.895 8 Q CB 0.722 29.377 28.738 -0.137 0.000 1.271 8 Q HN 0.542 nan 8.270 nan 0.000 0.460 9 A N 3.018 125.444 122.820 -0.658 0.000 2.476 9 A HA 0.063 4.355 4.320 -0.046 0.000 0.275 9 A C -0.427 176.860 177.584 -0.495 0.000 1.133 9 A CA 0.064 51.501 52.037 -1.000 0.000 0.797 9 A CB -0.045 17.842 19.000 -1.855 0.000 1.081 9 A HN 0.623 nan 8.150 nan 0.000 0.510 10 E N 1.909 121.962 120.200 -0.245 0.000 2.151 10 E HA 0.244 4.566 4.350 -0.046 0.000 0.275 10 E C 0.974 177.745 176.600 0.284 0.000 0.936 10 E CA 0.074 56.485 56.400 0.018 0.000 0.777 10 E CB 1.281 31.003 29.700 0.036 0.000 1.108 10 E HN 0.784 nan 8.360 nan 0.000 0.401 11 T N 0.573 115.290 114.554 0.271 0.000 3.023 11 T HA 0.166 4.488 4.350 -0.046 0.000 0.266 11 T C 1.037 175.851 174.700 0.189 0.000 1.093 11 T CA 0.398 62.700 62.100 0.336 0.000 1.129 11 T CB -0.096 68.889 68.868 0.194 0.000 0.899 11 T HN 0.741 nan 8.240 nan 0.000 0.491 12 G N 2.137 111.020 108.800 0.139 0.000 2.796 12 G HA2 -0.080 3.853 3.960 -0.046 0.000 0.571 12 G HA3 -0.080 3.853 3.960 -0.046 0.000 0.571 12 G C -1.865 173.028 174.900 -0.011 0.000 1.370 12 G CA -0.307 44.829 45.100 0.059 0.000 0.856 12 G HN 0.290 nan 8.290 nan 0.000 0.538 13 P HA 0.210 nan 4.420 nan 0.000 0.235 13 P C 1.048 178.313 177.300 -0.059 0.000 1.177 13 P CA 0.566 63.648 63.100 -0.031 0.000 0.785 13 P CB 0.142 31.831 31.700 -0.018 0.000 0.885 14 c N 0.826 119.364 118.600 -0.102 0.000 2.656 14 c HA 0.226 4.768 4.570 -0.046 0.000 0.391 14 c C 1.798 175.815 174.090 -0.122 0.000 1.300 14 c CA -0.176 56.080 56.329 -0.121 0.000 2.302 14 c CB -0.425 41.983 42.510 -0.168 0.000 2.655 14 c HN 0.223 nan 8.230 nan 0.000 0.656 15 R N 0.678 121.118 120.500 -0.099 0.000 2.613 15 R HA 0.328 4.640 4.340 -0.046 0.000 0.361 15 R C 0.359 176.606 176.300 -0.088 0.000 1.072 15 R CA -0.179 55.870 56.100 -0.085 0.000 1.089 15 R CB 0.204 30.466 30.300 -0.063 0.000 1.343 15 R HN 0.784 nan 8.270 nan 0.000 0.571 16 A N 0.592 123.349 122.820 -0.105 0.000 2.259 16 A HA 0.454 4.747 4.320 -0.046 0.000 0.278 16 A C -0.045 177.483 177.584 -0.094 0.000 1.107 16 A CA -0.087 51.895 52.037 -0.092 0.000 0.828 16 A CB 0.452 19.401 19.000 -0.084 0.000 1.111 16 A HN 0.155 nan 8.150 nan 0.000 0.498 17 M N 1.512 121.067 119.600 -0.076 0.000 2.018 17 M HA 0.396 4.848 4.480 -0.046 0.000 0.311 17 M C -1.530 174.794 176.300 0.040 0.000 0.928 17 M CA 0.197 55.454 55.300 -0.072 0.000 0.911 17 M CB 0.341 32.819 32.600 -0.203 0.000 1.447 17 M HN 0.533 nan 8.290 nan 0.000 0.407 18 I N 1.317 121.957 120.570 0.116 0.000 2.465 18 I HA 0.300 4.442 4.170 -0.046 0.000 0.291 18 I C 0.299 176.481 176.117 0.108 0.000 1.014 18 I CA -0.497 60.881 61.300 0.130 0.000 1.093 18 I CB 2.250 40.319 38.000 0.115 0.000 1.267 18 I HN 0.425 nan 8.210 nan 0.000 0.431 19 S N 6.424 122.154 115.700 0.050 0.000 2.481 19 S HA 0.457 4.899 4.470 -0.046 0.000 0.276 19 S C -0.031 174.414 174.600 -0.258 0.000 1.247 19 S CA -0.578 57.490 58.200 -0.218 0.000 1.053 19 S CB 0.075 63.194 63.200 -0.136 0.000 0.925 19 S HN 0.395 nan 8.310 nan 0.000 0.491 20 R N 1.251 121.435 120.500 -0.527 0.000 2.885 20 R HA 0.498 4.810 4.340 -0.046 0.000 0.260 20 R C -1.535 174.590 176.300 -0.292 0.000 1.107 20 R CA -0.765 55.155 56.100 -0.300 0.000 0.978 20 R CB 0.921 30.967 30.300 -0.424 0.000 1.227 20 R HN 0.576 nan 8.270 nan 0.000 0.473 21 W N 0.631 122.126 121.300 0.324 0.000 2.844 21 W HA 0.490 5.122 4.660 -0.048 0.000 0.340 21 W C -0.481 176.446 176.519 0.680 0.000 1.093 21 W CA -0.491 57.127 57.345 0.454 0.000 1.212 21 W CB 1.112 30.740 29.460 0.279 0.000 1.422 21 W HN 0.474 nan 8.180 nan 0.000 0.515 22 Y N 0.376 121.020 120.300 0.573 0.000 2.545 22 Y HA 0.703 5.224 4.550 -0.048 0.000 0.348 22 Y C -1.387 174.704 175.900 0.318 0.000 1.002 22 Y CA -2.432 55.868 58.100 0.332 0.000 1.039 22 Y CB 1.022 39.371 38.460 -0.185 0.000 1.271 22 Y HN 0.339 nan 8.280 nan 0.000 0.467 23 F N 3.945 123.978 119.950 0.139 0.000 2.444 23 F HA 0.226 4.723 4.527 -0.050 0.000 0.360 23 F C 0.059 175.830 175.800 -0.049 0.000 1.106 23 F CA -0.269 57.707 58.000 -0.040 0.000 1.170 23 F CB 0.378 39.395 39.000 0.029 0.000 1.113 23 F HN 0.689 nan 8.300 nan 0.000 0.521 24 D N 6.163 126.058 120.400 -0.841 0.000 2.347 24 D HA 0.098 4.710 4.640 -0.046 0.000 0.235 24 D C 1.244 177.206 176.300 -0.562 0.000 1.149 24 D CA -0.087 53.642 54.000 -0.452 0.000 0.850 24 D CB 1.574 42.127 40.800 -0.411 0.000 1.061 24 D HN 0.540 nan 8.370 nan 0.000 0.487 25 V N 2.416 122.235 119.914 -0.158 0.000 2.343 25 V HA -0.185 3.907 4.120 -0.046 0.000 0.247 25 V C 1.923 177.983 176.094 -0.057 0.000 1.051 25 V CA 1.719 64.007 62.300 -0.019 0.000 1.036 25 V CB -1.144 30.750 31.823 0.119 0.000 0.654 25 V HN 0.504 nan 8.190 nan 0.000 0.451 26 T N 0.969 115.492 114.554 -0.052 0.000 2.595 26 T HA -0.213 4.109 4.350 -0.046 0.000 0.264 26 T C 1.728 176.385 174.700 -0.072 0.000 1.058 26 T CA 2.263 64.340 62.100 -0.038 0.000 1.166 26 T CB -0.512 68.344 68.868 -0.020 0.000 0.863 26 T HN 0.685 nan 8.240 nan 0.000 0.415 27 E N 0.661 120.788 120.200 -0.122 0.000 2.516 27 E HA 0.163 4.485 4.350 -0.046 0.000 0.199 27 E C 1.413 177.901 176.600 -0.187 0.000 1.069 27 E CA 0.039 56.357 56.400 -0.136 0.000 0.876 27 E CB -0.404 29.212 29.700 -0.141 0.000 0.843 27 E HN 0.586 nan 8.360 nan 0.000 0.530 28 G N 2.644 111.306 108.800 -0.231 0.000 2.380 28 G HA2 -0.358 3.575 3.960 -0.046 0.000 0.298 28 G HA3 -0.358 3.575 3.960 -0.046 0.000 0.298 28 G C 0.092 174.836 174.900 -0.261 0.000 0.989 28 G CA 1.672 46.665 45.100 -0.177 0.000 0.836 28 G HN 0.423 nan 8.290 nan 0.000 0.511 29 K N -2.453 117.600 120.400 -0.578 0.000 2.499 29 K HA 0.695 4.987 4.320 -0.046 0.000 0.277 29 K C -0.369 175.907 176.600 -0.540 0.000 1.025 29 K CA -1.055 55.013 56.287 -0.364 0.000 0.900 29 K CB 0.649 33.062 32.500 -0.144 0.000 1.494 29 K HN 0.046 nan 8.250 nan 0.000 0.442 30 c N 1.065 119.558 118.600 -0.179 0.000 2.601 30 c HA 0.749 5.291 4.570 -0.046 0.000 0.409 30 c C 0.218 174.300 174.090 -0.012 0.000 1.293 30 c CA 0.159 56.435 56.329 -0.088 0.000 2.101 30 c CB -0.028 42.522 42.510 0.065 0.000 2.639 30 c HN 0.753 nan 8.230 nan 0.000 0.592 31 A N 4.630 127.357 122.820 -0.156 0.000 2.515 31 A HA 0.918 5.210 4.320 -0.046 0.000 0.296 31 A C -2.928 174.604 177.584 -0.088 0.000 1.094 31 A CA -1.347 50.642 52.037 -0.080 0.000 0.718 31 A CB 1.195 20.016 19.000 -0.298 0.000 1.307 31 A HN 0.592 nan 8.150 nan 0.000 0.408 32 P HA 0.626 nan 4.420 nan 0.000 0.276 32 P C -0.885 176.379 177.300 -0.060 0.000 1.244 32 P CA 0.002 62.668 63.100 -0.724 0.000 0.801 32 P CB 0.349 31.488 31.700 -0.933 0.000 1.006 33 F N -1.676 118.029 119.950 -0.408 0.000 2.773 33 F HA 0.634 5.133 4.527 -0.047 0.000 0.314 33 F C -1.957 173.597 175.800 -0.410 0.000 1.160 33 F CA -1.356 56.467 58.000 -0.296 0.000 0.920 33 F CB 0.848 39.789 39.000 -0.098 0.000 1.323 33 F HN 0.019 nan 8.300 nan 0.000 0.457 34 F N 2.560 122.401 119.950 -0.182 0.000 2.404 34 F HA 0.406 4.905 4.527 -0.046 0.000 0.354 34 F C -0.691 174.993 175.800 -0.195 0.000 1.122 34 F CA -0.840 57.006 58.000 -0.255 0.000 1.080 34 F CB 1.139 40.080 39.000 -0.097 0.000 1.131 34 F HN 0.532 nan 8.300 nan 0.000 0.471 35 Y N 1.870 122.000 120.300 -0.283 0.000 2.323 35 Y HA 0.467 4.989 4.550 -0.046 0.000 0.331 35 Y C 0.975 176.867 175.900 -0.013 0.000 1.092 35 Y CA -1.266 56.754 58.100 -0.133 0.000 1.150 35 Y CB 1.897 40.222 38.460 -0.224 0.000 1.200 35 Y HN 0.657 nan 8.280 nan 0.000 0.472 36 G N 1.814 110.362 108.800 -0.420 0.000 2.813 36 G HA2 0.304 4.237 3.960 -0.046 0.000 0.209 36 G HA3 0.304 4.237 3.960 -0.046 0.000 0.209 36 G C 1.028 175.602 174.900 -0.543 0.000 1.150 36 G CA 0.393 45.268 45.100 -0.376 0.000 0.785 36 G HN 1.563 nan 8.290 nan 0.000 0.535 37 G N -1.554 106.555 108.800 -1.153 0.000 2.238 37 G HA2 -0.212 3.720 3.960 -0.046 0.000 0.217 37 G HA3 -0.212 3.720 3.960 -0.046 0.000 0.217 37 G C 0.463 175.096 174.900 -0.446 0.000 0.996 37 G CA 0.463 45.181 45.100 -0.635 0.000 0.632 37 G HN 1.507 nan 8.290 nan 0.000 0.503 38 c N -1.264 117.040 118.600 -0.494 0.000 2.994 38 c HA 1.014 5.557 4.570 -0.046 0.000 0.304 38 c C 1.563 175.690 174.090 0.061 0.000 1.273 38 c CA 0.382 56.664 56.329 -0.079 0.000 1.537 38 c CB 1.428 43.911 42.510 -0.044 0.000 2.001 38 c HN 2.540 nan 8.230 nan 0.000 0.471 39 G N 1.230 110.137 108.800 0.177 0.000 2.547 39 G HA2 0.390 4.322 3.960 -0.046 0.000 0.271 39 G HA3 0.390 4.322 3.960 -0.046 0.000 0.271 39 G C 1.013 176.090 174.900 0.294 0.000 1.209 39 G CA 1.408 46.612 45.100 0.173 0.000 0.959 39 G HN 3.376 nan 8.290 nan 0.000 0.563 40 G N -0.626 108.303 108.800 0.214 0.000 2.509 40 G HA2 0.317 4.249 3.960 -0.046 0.000 0.259 40 G HA3 0.317 4.249 3.960 -0.046 0.000 0.259 40 G C -0.060 174.889 174.900 0.081 0.000 1.169 40 G CA 1.290 46.509 45.100 0.199 0.000 0.953 40 G HN 2.983 nan 8.290 nan 0.000 0.563 41 N N -2.175 116.535 118.700 0.016 0.000 3.039 41 N HA 0.611 5.323 4.740 -0.046 0.000 0.257 41 N C 0.500 175.953 175.510 -0.095 0.000 1.497 41 N CA -0.392 52.639 53.050 -0.031 0.000 0.861 41 N CB 0.634 39.102 38.487 -0.033 0.000 1.479 41 N HN 0.598 nan 8.380 nan 0.000 0.547 42 R N -1.157 119.287 120.500 -0.093 0.000 2.237 42 R HA 0.054 4.366 4.340 -0.046 0.000 0.219 42 R C 0.092 176.215 176.300 -0.295 0.000 1.080 42 R CA 0.476 56.480 56.100 -0.160 0.000 0.995 42 R CB -0.474 29.775 30.300 -0.084 0.000 0.875 42 R HN 0.482 nan 8.270 nan 0.000 0.462 43 N N 1.996 120.589 118.700 -0.178 0.000 3.127 43 N HA -0.076 4.636 4.740 -0.046 0.000 0.317 43 N C -1.193 174.181 175.510 -0.226 0.000 1.242 43 N CA 0.305 53.283 53.050 -0.120 0.000 1.203 43 N CB -0.402 38.119 38.487 0.057 0.000 1.462 43 N HN 0.074 nan 8.380 nan 0.000 0.546 44 N N 2.094 120.416 118.700 -0.630 0.000 2.621 44 N HA 0.169 4.881 4.740 -0.046 0.000 0.271 44 N C -1.778 173.441 175.510 -0.486 0.000 1.181 44 N CA -0.264 52.606 53.050 -0.300 0.000 0.805 44 N CB 0.033 38.352 38.487 -0.279 0.000 1.351 44 N HN -0.034 nan 8.380 nan 0.000 0.539 45 F N 0.447 120.578 119.950 0.301 0.000 2.538 45 F HA 0.325 4.816 4.527 -0.060 0.000 0.325 45 F C 1.633 177.659 175.800 0.377 0.000 1.066 45 F CA -0.905 57.288 58.000 0.323 0.000 0.946 45 F CB 1.508 40.663 39.000 0.259 0.000 1.199 45 F HN 0.263 nan 8.300 nan 0.000 0.473 46 D N -0.008 120.719 120.400 0.546 0.000 2.162 46 D HA -0.037 4.575 4.640 -0.046 0.000 0.203 46 D C 0.461 177.028 176.300 0.445 0.000 0.967 46 D CA 1.228 55.457 54.000 0.381 0.000 0.840 46 D CB 0.260 41.196 40.800 0.226 0.000 0.972 46 D HN 0.554 nan 8.370 nan 0.000 0.482 47 T N -2.866 111.888 114.554 0.333 0.000 2.906 47 T HA 0.310 4.632 4.350 -0.046 0.000 0.295 47 T C 0.747 175.119 174.700 -0.546 0.000 1.061 47 T CA -0.714 61.362 62.100 -0.040 0.000 1.000 47 T CB 1.788 70.641 68.868 -0.025 0.000 1.103 47 T HN 0.015 nan 8.240 nan 0.000 0.486 48 E N 0.705 120.032 120.200 -1.455 0.000 2.160 48 E HA -0.256 4.066 4.350 -0.046 0.000 0.195 48 E C 1.666 177.911 176.600 -0.592 0.000 0.991 48 E CA 1.707 57.258 56.400 -1.414 0.000 0.810 48 E CB 0.019 28.671 29.700 -1.747 0.000 0.742 48 E HN 0.855 nan 8.360 nan 0.000 0.466 49 E N -0.650 119.306 120.200 -0.406 0.000 2.047 49 E HA -0.239 4.083 4.350 -0.046 0.000 0.191 49 E C 1.987 178.502 176.600 -0.142 0.000 0.987 49 E CA 1.067 57.336 56.400 -0.219 0.000 0.799 49 E CB -0.374 29.241 29.700 -0.141 0.000 0.752 49 E HN 0.396 nan 8.360 nan 0.000 0.449 50 Y N 1.072 121.235 120.300 -0.228 0.000 2.224 50 Y HA -0.228 4.333 4.550 0.019 0.000 0.289 50 Y C 2.364 178.001 175.900 -0.439 0.000 1.146 50 Y CA 1.198 59.175 58.100 -0.205 0.000 1.182 50 Y CB -0.918 37.511 38.460 -0.052 0.000 0.983 50 Y HN 0.349 nan 8.280 nan 0.000 0.524 51 c N 0.283 118.520 118.600 -0.605 0.000 2.413 51 c HA -0.219 4.323 4.570 -0.046 0.000 0.276 51 c C 2.641 176.330 174.090 -0.668 0.000 1.236 51 c CA 1.676 57.386 56.329 -1.032 0.000 1.735 51 c CB -1.285 41.030 42.510 -0.326 0.000 2.031 51 c HN 0.613 nan 8.230 nan 0.000 0.474 52 M N 1.160 120.538 119.600 -0.370 0.000 2.213 52 M HA -0.042 4.410 4.480 -0.046 0.000 0.263 52 M C 2.460 178.598 176.300 -0.270 0.000 1.062 52 M CA 1.867 57.023 55.300 -0.239 0.000 1.105 52 M CB -1.794 30.710 32.600 -0.159 0.000 1.385 52 M HN 0.582 nan 8.290 nan 0.000 0.417 53 A N -0.412 122.237 122.820 -0.285 0.000 2.019 53 A HA -0.042 4.250 4.320 -0.046 0.000 0.219 53 A C 2.372 179.786 177.584 -0.283 0.000 1.164 53 A CA 1.606 53.510 52.037 -0.223 0.000 0.644 53 A CB -0.601 18.320 19.000 -0.131 0.000 0.805 53 A HN 0.331 nan 8.150 nan 0.000 0.449 54 V N -1.710 117.927 119.914 -0.462 0.000 2.685 54 V HA -0.014 4.078 4.120 -0.046 0.000 0.244 54 V C 1.110 176.978 176.094 -0.378 0.000 1.054 54 V CA 0.792 62.839 62.300 -0.421 0.000 1.076 54 V CB -0.437 31.043 31.823 -0.573 0.000 0.725 54 V HN 0.613 nan 8.190 nan 0.000 0.467 55 c N 0.000 118.307 118.600 -0.488 0.000 2.653 55 c HA 0.000 4.542 4.570 -0.046 0.000 0.325 55 c CA 0.000 55.918 56.329 -0.685 0.000 1.963 55 c CB 0.000 42.007 42.510 -0.839 0.000 2.134 55 c HN 0.000 nan 8.230 nan 0.000 0.568