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_E 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 0.000 176.149 176.094 0.092 0.000 1.182 4 V CA 0.000 62.328 62.300 0.047 0.000 1.235 4 V CB 0.000 31.854 31.823 0.051 0.000 1.184 5 c N 2.112 120.764 118.600 0.087 0.000 2.576 5 c HA 0.207 4.777 4.570 0.000 0.000 0.267 5 c C 2.232 176.457 174.090 0.225 0.000 1.364 5 c CA 1.230 57.638 56.329 0.132 0.000 1.723 5 c CB -1.134 41.336 42.510 -0.067 0.000 1.778 5 c HN 0.777 nan 8.230 nan 0.000 0.572 6 S N -1.750 114.040 115.700 0.151 0.000 2.666 6 S HA 0.137 4.607 4.470 0.000 0.000 0.239 6 S C -0.034 174.620 174.600 0.090 0.000 1.031 6 S CA -0.098 58.191 58.200 0.147 0.000 1.015 6 S CB -0.093 63.167 63.200 0.101 0.000 0.981 6 S HN 0.461 nan 8.310 nan 0.000 0.547 7 E N 2.751 122.988 120.200 0.062 0.000 2.413 7 E HA 0.126 4.476 4.350 0.000 0.000 0.263 7 E C -0.021 176.551 176.600 -0.047 0.000 1.015 7 E CA 0.290 56.689 56.400 -0.001 0.000 0.916 7 E CB 0.381 30.064 29.700 -0.027 0.000 0.947 7 E HN 0.556 nan 8.360 nan 0.000 0.440 8 Q N 0.333 120.071 119.800 -0.103 0.000 2.395 8 Q HA 0.170 4.510 4.340 0.000 0.000 0.271 8 Q C -0.235 175.521 176.000 -0.406 0.000 1.026 8 Q CA -0.128 55.543 55.803 -0.220 0.000 0.900 8 Q CB 0.585 29.219 28.738 -0.174 0.000 1.266 8 Q HN 0.547 nan 8.270 nan 0.000 0.430 9 A N 3.395 125.747 122.820 -0.781 0.000 2.476 9 A HA 0.034 4.354 4.320 0.000 0.000 0.275 9 A C -0.371 176.828 177.584 -0.641 0.000 1.133 9 A CA 0.169 51.501 52.037 -1.174 0.000 0.797 9 A CB -0.000 17.813 19.000 -1.978 0.000 1.081 9 A HN 0.623 nan 8.150 nan 0.000 0.510 10 E N 2.007 121.963 120.200 -0.407 0.000 2.133 10 E HA 0.214 4.564 4.350 0.000 0.000 0.274 10 E C 0.932 177.669 176.600 0.228 0.000 0.930 10 E CA 0.093 56.451 56.400 -0.069 0.000 0.770 10 E CB 1.359 31.045 29.700 -0.023 0.000 1.104 10 E HN 0.797 nan 8.360 nan 0.000 0.403 11 T N 0.754 115.459 114.554 0.253 0.000 3.023 11 T HA 0.144 4.494 4.350 0.000 0.000 0.266 11 T C 1.003 175.849 174.700 0.244 0.000 1.093 11 T CA 0.610 62.932 62.100 0.371 0.000 1.129 11 T CB -0.068 68.945 68.868 0.242 0.000 0.899 11 T HN 0.733 nan 8.240 nan 0.000 0.491 12 G N 1.815 110.713 108.800 0.163 0.000 2.828 12 G HA2 -0.093 3.867 3.960 0.000 0.000 0.463 12 G HA3 -0.093 3.867 3.960 0.000 0.000 0.463 12 G C -1.809 173.104 174.900 0.021 0.000 1.394 12 G CA -0.355 44.804 45.100 0.099 0.000 0.862 12 G HN 0.285 nan 8.290 nan 0.000 0.540 13 P HA 0.166 nan 4.420 nan 0.000 0.222 13 P C 1.208 178.483 177.300 -0.041 0.000 1.153 13 P CA 0.868 63.960 63.100 -0.013 0.000 0.798 13 P CB 0.100 31.797 31.700 -0.006 0.000 0.796 14 c N 0.581 119.135 118.600 -0.077 0.000 2.689 14 c HA 0.176 4.746 4.570 0.000 0.000 0.409 14 c C 1.745 175.773 174.090 -0.104 0.000 1.293 14 c CA -0.137 56.132 56.329 -0.100 0.000 2.136 14 c CB -0.607 41.817 42.510 -0.144 0.000 2.719 14 c HN 0.228 nan 8.230 nan 0.000 0.644 15 R N 0.782 121.230 120.500 -0.087 0.000 2.633 15 R HA 0.340 4.680 4.340 0.000 0.000 0.348 15 R C 0.390 176.638 176.300 -0.086 0.000 1.100 15 R CA -0.182 55.873 56.100 -0.076 0.000 1.068 15 R CB 0.156 30.423 30.300 -0.056 0.000 1.351 15 R HN 0.801 nan 8.270 nan 0.000 0.575 16 A N 0.533 123.288 122.820 -0.109 0.000 2.240 16 A HA 0.519 4.839 4.320 0.000 0.000 0.292 16 A C -0.221 177.298 177.584 -0.109 0.000 1.121 16 A CA -0.285 51.690 52.037 -0.104 0.000 0.851 16 A CB 0.597 19.534 19.000 -0.104 0.000 1.167 16 A HN 0.252 nan 8.150 nan 0.000 0.503 17 M N 1.443 120.985 119.600 -0.096 0.000 2.031 17 M HA 0.407 4.887 4.480 0.000 0.000 0.273 17 M C -1.855 174.438 176.300 -0.012 0.000 0.904 17 M CA 0.075 55.314 55.300 -0.102 0.000 0.963 17 M CB 0.431 32.886 32.600 -0.242 0.000 1.707 17 M HN 0.576 nan 8.290 nan 0.000 0.427 18 I N 1.617 122.234 120.570 0.079 0.000 2.382 18 I HA 0.224 4.394 4.170 0.000 0.000 0.286 18 I C 0.338 176.537 176.117 0.136 0.000 1.002 18 I CA -0.537 60.828 61.300 0.108 0.000 1.135 18 I CB 2.118 40.177 38.000 0.097 0.000 1.288 18 I HN 0.476 nan 8.210 nan 0.000 0.448 19 S N 7.215 122.997 115.700 0.137 0.000 2.498 19 S HA 0.365 4.835 4.470 0.000 0.000 0.281 19 S C -0.124 174.369 174.600 -0.180 0.000 1.265 19 S CA -0.202 57.973 58.200 -0.043 0.000 1.071 19 S CB -0.105 63.112 63.200 0.029 0.000 0.894 19 S HN 0.491 nan 8.310 nan 0.000 0.491 20 R N 3.016 123.226 120.500 -0.484 0.000 2.846 20 R HA 0.481 4.821 4.340 0.000 0.000 0.263 20 R C -1.629 174.444 176.300 -0.379 0.000 1.080 20 R CA -0.646 55.250 56.100 -0.339 0.000 0.961 20 R CB 0.659 30.697 30.300 -0.436 0.000 1.231 20 R HN 0.640 nan 8.270 nan 0.000 0.465 21 W N 0.583 122.026 121.300 0.238 0.000 2.844 21 W HA 0.507 5.167 4.660 0.001 0.000 0.340 21 W C -0.538 176.416 176.519 0.725 0.000 1.093 21 W CA -0.496 57.115 57.345 0.443 0.000 1.212 21 W CB 1.073 30.715 29.460 0.303 0.000 1.422 21 W HN 0.484 nan 8.180 nan 0.000 0.515 22 Y N 0.414 121.113 120.300 0.664 0.000 2.581 22 Y HA 0.728 5.278 4.550 0.000 0.000 0.345 22 Y C -1.559 174.582 175.900 0.401 0.000 1.036 22 Y CA -2.493 55.869 58.100 0.436 0.000 1.042 22 Y CB 1.073 39.503 38.460 -0.050 0.000 1.289 22 Y HN 0.347 nan 8.280 nan 0.000 0.471 23 F N 3.555 123.617 119.950 0.186 0.000 2.420 23 F HA 0.299 4.825 4.527 -0.001 0.000 0.352 23 F C -0.140 175.649 175.800 -0.017 0.000 1.108 23 F CA -0.337 57.656 58.000 -0.012 0.000 1.162 23 F CB 0.635 39.672 39.000 0.063 0.000 1.118 23 F HN 0.701 nan 8.300 nan 0.000 0.510 24 D N 6.028 125.931 120.400 -0.830 0.000 2.373 24 D HA 0.134 4.774 4.640 0.000 0.000 0.227 24 D C 1.158 177.086 176.300 -0.619 0.000 1.091 24 D CA -0.120 53.603 54.000 -0.460 0.000 0.840 24 D CB 1.644 42.209 40.800 -0.391 0.000 1.060 24 D HN 0.544 nan 8.370 nan 0.000 0.502 25 V N 2.217 121.998 119.914 -0.222 0.000 2.427 25 V HA -0.159 3.961 4.120 0.000 0.000 0.248 25 V C 1.930 177.973 176.094 -0.084 0.000 1.051 25 V CA 1.540 63.796 62.300 -0.074 0.000 1.048 25 V CB -1.020 30.866 31.823 0.105 0.000 0.666 25 V HN 0.458 nan 8.190 nan 0.000 0.456 26 T N 0.608 115.115 114.554 -0.078 0.000 2.674 26 T HA -0.155 4.195 4.350 0.000 0.000 0.265 26 T C 1.825 176.475 174.700 -0.083 0.000 1.039 26 T CA 2.191 64.258 62.100 -0.055 0.000 1.150 26 T CB -0.346 68.502 68.868 -0.034 0.000 0.864 26 T HN 0.668 nan 8.240 nan 0.000 0.427 27 E N 0.028 120.145 120.200 -0.138 0.000 2.427 27 E HA 0.159 4.509 4.350 0.000 0.000 0.196 27 E C 1.529 178.020 176.600 -0.182 0.000 1.028 27 E CA 0.198 56.513 56.400 -0.141 0.000 0.864 27 E CB -0.090 29.524 29.700 -0.144 0.000 0.813 27 E HN 0.558 nan 8.360 nan 0.000 0.514 28 G N 2.479 111.110 108.800 -0.281 0.000 2.187 28 G HA2 -0.353 3.607 3.960 0.000 0.000 0.261 28 G HA3 -0.353 3.607 3.960 0.000 0.000 0.261 28 G C 0.112 174.859 174.900 -0.256 0.000 1.000 28 G CA 1.452 46.421 45.100 -0.218 0.000 0.718 28 G HN 0.388 nan 8.290 nan 0.000 0.519 29 K N -1.939 118.167 120.400 -0.491 0.000 2.495 29 K HA 0.733 5.053 4.320 0.000 0.000 0.268 29 K C -0.152 176.226 176.600 -0.371 0.000 1.008 29 K CA -0.928 55.217 56.287 -0.237 0.000 0.882 29 K CB 0.832 33.285 32.500 -0.079 0.000 1.443 29 K HN 0.081 nan 8.250 nan 0.000 0.447 30 c N 1.056 119.626 118.600 -0.051 0.000 2.652 30 c HA 0.712 5.282 4.570 0.000 0.000 0.412 30 c C 0.273 174.403 174.090 0.066 0.000 1.294 30 c CA 0.202 56.543 56.329 0.019 0.000 2.127 30 c CB -0.074 42.531 42.510 0.158 0.000 2.691 30 c HN 0.782 nan 8.230 nan 0.000 0.615 31 A N 4.196 126.969 122.820 -0.079 0.000 2.515 31 A HA 0.904 5.224 4.320 0.000 0.000 0.296 31 A C -2.984 174.480 177.584 -0.201 0.000 1.094 31 A CA -1.312 50.663 52.037 -0.104 0.000 0.718 31 A CB 1.216 20.043 19.000 -0.289 0.000 1.307 31 A HN 0.584 nan 8.150 nan 0.000 0.408 32 P HA 0.623 nan 4.420 nan 0.000 0.277 32 P C -0.963 176.248 177.300 -0.148 0.000 1.240 32 P CA -0.008 62.628 63.100 -0.773 0.000 0.798 32 P CB 0.385 31.525 31.700 -0.934 0.000 0.979 33 F N -1.149 118.551 119.950 -0.417 0.000 2.686 33 F HA 0.650 5.178 4.527 0.001 0.000 0.311 33 F C -1.760 173.785 175.800 -0.425 0.000 1.128 33 F CA -1.437 56.357 58.000 -0.344 0.000 0.946 33 F CB 0.941 39.877 39.000 -0.108 0.000 1.336 33 F HN 0.030 nan 8.300 nan 0.000 0.457 34 F N 2.501 122.417 119.950 -0.057 0.000 2.410 34 F HA 0.395 4.922 4.527 -0.001 0.000 0.349 34 F C -0.664 175.114 175.800 -0.036 0.000 1.117 34 F CA -0.838 57.079 58.000 -0.139 0.000 1.104 34 F CB 1.084 40.057 39.000 -0.044 0.000 1.122 34 F HN 0.541 nan 8.300 nan 0.000 0.483 35 Y N 1.771 121.994 120.300 -0.128 0.000 2.387 35 Y HA 0.491 5.041 4.550 -0.001 0.000 0.336 35 Y C 0.891 176.809 175.900 0.030 0.000 1.067 35 Y CA -1.542 56.536 58.100 -0.036 0.000 1.114 35 Y CB 1.948 40.299 38.460 -0.182 0.000 1.208 35 Y HN 0.638 nan 8.280 nan 0.000 0.458 36 G N 1.836 110.381 108.800 -0.425 0.000 2.572 36 G HA2 0.265 4.225 3.960 0.000 0.000 0.216 36 G HA3 0.265 4.225 3.960 0.000 0.000 0.216 36 G C 1.031 175.576 174.900 -0.591 0.000 1.133 36 G CA 0.423 45.284 45.100 -0.399 0.000 0.791 36 G HN 1.689 nan 8.290 nan 0.000 0.538 37 G N -1.854 106.185 108.800 -1.268 0.000 2.201 37 G HA2 -0.170 3.790 3.960 0.000 0.000 0.212 37 G HA3 -0.170 3.790 3.960 0.000 0.000 0.212 37 G C 0.380 175.036 174.900 -0.407 0.000 0.994 37 G CA 0.414 45.099 45.100 -0.693 0.000 0.644 37 G HN 1.598 nan 8.290 nan 0.000 0.508 38 c N -1.977 116.369 118.600 -0.424 0.000 3.318 38 c HA 1.004 5.574 4.570 0.000 0.000 0.322 38 c C 1.617 175.784 174.090 0.129 0.000 1.398 38 c CA 0.419 56.740 56.329 -0.014 0.000 1.339 38 c CB 1.501 43.998 42.510 -0.021 0.000 1.668 38 c HN 2.476 nan 8.230 nan 0.000 0.462 39 G N 0.954 109.858 108.800 0.174 0.000 2.582 39 G HA2 0.381 4.341 3.960 0.000 0.000 0.288 39 G HA3 0.381 4.341 3.960 0.000 0.000 0.288 39 G C 1.172 176.226 174.900 0.256 0.000 1.247 39 G CA 1.654 46.851 45.100 0.161 0.000 0.972 39 G HN 3.437 nan 8.290 nan 0.000 0.557 40 G N -0.714 108.201 108.800 0.191 0.000 2.539 40 G HA2 0.282 4.242 3.960 0.000 0.000 0.256 40 G HA3 0.282 4.242 3.960 0.000 0.000 0.256 40 G C -0.041 174.889 174.900 0.049 0.000 1.233 40 G CA 1.285 46.480 45.100 0.158 0.000 0.936 40 G HN 2.905 nan 8.290 nan 0.000 0.571 41 N N -2.302 116.385 118.700 -0.020 0.000 2.972 41 N HA 0.639 5.379 4.740 0.000 0.000 0.262 41 N C 0.555 175.997 175.510 -0.113 0.000 1.478 41 N CA -0.472 52.546 53.050 -0.053 0.000 0.841 41 N CB 0.718 39.172 38.487 -0.055 0.000 1.512 41 N HN 0.596 nan 8.380 nan 0.000 0.548 42 R N -1.245 119.194 120.500 -0.102 0.000 2.280 42 R HA 0.080 4.420 4.340 0.000 0.000 0.207 42 R C 0.035 176.165 176.300 -0.285 0.000 1.043 42 R CA 0.354 56.362 56.100 -0.153 0.000 1.006 42 R CB -0.509 29.750 30.300 -0.069 0.000 0.885 42 R HN 0.478 nan 8.270 nan 0.000 0.467 43 N N 2.103 120.687 118.700 -0.193 0.000 3.027 43 N HA -0.064 4.676 4.740 0.000 0.000 0.309 43 N C -1.238 174.109 175.510 -0.273 0.000 1.222 43 N CA 0.256 53.205 53.050 -0.169 0.000 1.187 43 N CB -0.331 38.186 38.487 0.051 0.000 1.458 43 N HN 0.067 nan 8.380 nan 0.000 0.535 44 N N 2.274 120.537 118.700 -0.728 0.000 2.629 44 N HA 0.168 4.908 4.740 0.000 0.000 0.277 44 N C -1.846 173.331 175.510 -0.554 0.000 1.188 44 N CA -0.272 52.572 53.050 -0.342 0.000 0.835 44 N CB 0.054 38.369 38.487 -0.287 0.000 1.420 44 N HN -0.016 nan 8.380 nan 0.000 0.542 45 F N 0.488 120.630 119.950 0.320 0.000 2.561 45 F HA 0.334 4.861 4.527 -0.000 0.000 0.321 45 F C 1.612 177.623 175.800 0.351 0.000 1.065 45 F CA -0.932 57.268 58.000 0.333 0.000 0.934 45 F CB 1.438 40.626 39.000 0.313 0.000 1.215 45 F HN 0.262 nan 8.300 nan 0.000 0.471 46 D N 0.055 120.737 120.400 0.471 0.000 2.162 46 D HA -0.044 4.596 4.640 0.000 0.000 0.203 46 D C 0.503 177.034 176.300 0.386 0.000 0.967 46 D CA 1.237 55.440 54.000 0.338 0.000 0.840 46 D CB 0.248 41.161 40.800 0.188 0.000 0.972 46 D HN 0.566 nan 8.370 nan 0.000 0.482 47 T N -2.923 111.792 114.554 0.268 0.000 2.907 47 T HA 0.321 4.671 4.350 0.000 0.000 0.292 47 T C 0.762 175.125 174.700 -0.561 0.000 1.043 47 T CA -0.717 61.326 62.100 -0.094 0.000 1.003 47 T CB 1.861 70.691 68.868 -0.064 0.000 1.084 47 T HN 0.023 nan 8.240 nan 0.000 0.483 48 E N 0.573 119.924 120.200 -1.415 0.000 2.110 48 E HA -0.204 4.146 4.350 0.000 0.000 0.193 48 E C 1.386 177.620 176.600 -0.609 0.000 0.988 48 E CA 1.365 56.889 56.400 -1.460 0.000 0.804 48 E CB -0.027 28.461 29.700 -2.019 0.000 0.745 48 E HN 0.729 nan 8.360 nan 0.000 0.458 49 E N -0.180 119.767 120.200 -0.422 0.000 2.077 49 E HA -0.190 4.160 4.350 0.000 0.000 0.193 49 E C 1.627 178.126 176.600 -0.169 0.000 0.989 49 E CA 1.224 57.484 56.400 -0.234 0.000 0.800 49 E CB -0.445 29.166 29.700 -0.149 0.000 0.746 49 E HN 0.415 nan 8.360 nan 0.000 0.452 50 Y N 0.049 120.190 120.300 -0.265 0.000 2.263 50 Y HA -0.200 4.351 4.550 0.001 0.000 0.292 50 Y C 2.318 177.942 175.900 -0.460 0.000 1.130 50 Y CA 0.897 58.853 58.100 -0.241 0.000 1.179 50 Y CB -0.725 37.671 38.460 -0.106 0.000 0.998 50 Y HN 0.206 nan 8.280 nan 0.000 0.532 51 c N 0.375 118.582 118.600 -0.655 0.000 2.413 51 c HA -0.223 4.347 4.570 0.000 0.000 0.277 51 c C 2.656 176.333 174.090 -0.688 0.000 1.228 51 c CA 1.701 57.393 56.329 -1.062 0.000 1.731 51 c CB -1.259 41.049 42.510 -0.337 0.000 2.042 51 c HN 0.615 nan 8.230 nan 0.000 0.468 52 M N 0.891 120.260 119.600 -0.385 0.000 2.358 52 M HA -0.039 4.441 4.480 0.000 0.000 0.264 52 M C 2.368 178.490 176.300 -0.296 0.000 1.064 52 M CA 1.641 56.788 55.300 -0.254 0.000 1.093 52 M CB -1.561 30.943 32.600 -0.161 0.000 1.401 52 M HN 0.618 nan 8.290 nan 0.000 0.440 53 A N -0.240 122.374 122.820 -0.344 0.000 1.898 53 A HA -0.060 4.260 4.320 0.000 0.000 0.216 53 A C 2.286 179.661 177.584 -0.349 0.000 1.181 53 A CA 1.647 53.514 52.037 -0.283 0.000 0.620 53 A CB -0.644 18.233 19.000 -0.204 0.000 0.819 53 A HN 0.317 nan 8.150 nan 0.000 0.442 54 V N -1.445 118.139 119.914 -0.551 0.000 2.878 54 V HA -0.036 4.084 4.120 0.000 0.000 0.250 54 V C 1.117 176.971 176.094 -0.400 0.000 1.075 54 V CA 0.629 62.646 62.300 -0.471 0.000 1.096 54 V CB -0.850 30.612 31.823 -0.602 0.000 0.724 54 V HN 0.608 nan 8.190 nan 0.000 0.467 55 c N 0.000 118.298 118.600 -0.503 0.000 2.653 55 c HA 0.000 4.570 4.570 0.000 0.000 0.325 55 c CA 0.000 55.935 56.329 -0.657 0.000 1.963 55 c CB 0.000 42.056 42.510 -0.756 0.000 2.134 55 c HN 0.000 nan 8.230 nan 0.000 0.568