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 1ca0_1_I DATA FIRST_RESID 3 DATA SEQUENCE EVcSEQAETG PcRAMISRWY FDVTEGKcAP FFYGGcGGNR NNFDTEEYcM DATA SEQUENCE AVcG 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 3 E HA 0.000 4.350 4.350 0.000 0.000 0.291 3 E C 0.000 176.624 176.600 0.040 0.000 1.382 3 E CA 0.000 56.410 56.400 0.017 0.000 0.976 3 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 4 V N -1.524 118.422 119.914 0.054 0.000 2.720 4 V HA -0.178 3.942 4.120 -0.000 0.000 0.256 4 V C 1.722 177.893 176.094 0.127 0.000 1.082 4 V CA 1.773 64.118 62.300 0.075 0.000 1.101 4 V CB -1.020 30.858 31.823 0.092 0.000 0.693 4 V HN 0.777 8.967 8.190 0.000 0.000 0.479 5 c N 1.703 120.383 118.600 0.133 0.000 2.456 5 c HA 0.041 4.611 4.570 -0.000 0.000 0.279 5 c C 2.953 177.195 174.090 0.254 0.000 1.427 5 c CA 1.099 57.540 56.329 0.187 0.000 1.778 5 c CB -1.500 41.003 42.510 -0.011 0.000 1.842 5 c HN 0.850 9.080 8.230 0.000 0.000 0.531 6 S N -0.099 115.697 115.700 0.161 0.000 2.517 6 S HA 0.085 4.555 4.470 -0.000 0.000 0.214 6 S C 0.141 174.816 174.600 0.125 0.000 0.991 6 S CA -0.151 58.151 58.200 0.170 0.000 0.906 6 S CB -0.376 62.886 63.200 0.103 0.000 0.789 6 S HN 0.699 9.009 8.310 0.000 0.000 0.513 7 E N 2.274 122.530 120.200 0.094 0.000 2.384 7 E HA 0.125 4.475 4.350 -0.000 0.000 0.266 7 E C -0.329 176.275 176.600 0.006 0.000 1.012 7 E CA -0.095 56.325 56.400 0.034 0.000 0.901 7 E CB 0.352 30.055 29.700 0.005 0.000 0.967 7 E HN 0.475 8.835 8.360 0.000 0.000 0.435 8 Q N 0.805 120.573 119.800 -0.052 0.000 2.386 8 Q HA 0.145 4.485 4.340 -0.000 0.000 0.282 8 Q C -0.274 175.524 176.000 -0.336 0.000 1.050 8 Q CA -0.316 55.398 55.803 -0.147 0.000 0.918 8 Q CB 0.629 29.289 28.738 -0.130 0.000 1.266 8 Q HN 0.596 8.866 8.270 0.000 0.000 0.423 9 A N 2.907 125.305 122.820 -0.703 0.000 2.477 9 A HA 0.126 4.445 4.320 -0.000 0.000 0.246 9 A C -0.402 176.788 177.584 -0.656 0.000 1.078 9 A CA 0.041 51.365 52.037 -1.188 0.000 0.770 9 A CB 0.274 17.970 19.000 -2.173 0.000 1.011 9 A HN 0.701 8.851 8.150 0.000 0.000 0.494 10 E N 1.320 121.251 120.200 -0.448 0.000 2.244 10 E HA 0.250 4.600 4.350 -0.000 0.000 0.260 10 E C 0.617 177.345 176.600 0.213 0.000 0.884 10 E CA 0.025 56.369 56.400 -0.094 0.000 0.777 10 E CB 1.580 31.251 29.700 -0.048 0.000 1.197 10 E HN 0.809 9.169 8.360 0.000 0.000 0.416 11 T N 0.336 115.037 114.554 0.244 0.000 2.857 11 T HA 0.213 4.563 4.350 -0.000 0.000 0.266 11 T C 1.085 175.944 174.700 0.265 0.000 1.048 11 T CA 0.523 62.842 62.100 0.364 0.000 1.139 11 T CB -0.080 68.917 68.868 0.215 0.000 0.874 11 T HN 0.749 8.989 8.240 0.000 0.000 0.455 12 G N 2.054 110.947 108.800 0.156 0.000 2.712 12 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.683 12 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.683 12 G C -2.140 172.772 174.900 0.021 0.000 1.320 12 G CA -0.343 44.813 45.100 0.093 0.000 0.847 12 G HN 0.287 8.577 8.290 0.000 0.000 0.553 13 P HA 0.216 4.636 4.420 0.000 0.000 0.249 13 P C 0.747 178.024 177.300 -0.039 0.000 1.229 13 P CA 0.387 63.479 63.100 -0.014 0.000 0.788 13 P CB 0.072 31.768 31.700 -0.006 0.000 1.072 14 c N 1.399 119.955 118.600 -0.073 0.000 2.459 14 c HA 0.318 4.888 4.570 -0.000 0.000 0.374 14 c C 1.826 175.857 174.090 -0.098 0.000 1.241 14 c CA -0.659 55.612 56.329 -0.097 0.000 2.352 14 c CB 0.491 42.915 42.510 -0.145 0.000 2.490 14 c HN 0.192 8.422 8.230 0.000 0.000 0.583 15 R N 1.319 121.769 120.500 -0.083 0.000 2.363 15 R HA 0.218 4.558 4.340 -0.000 0.000 0.236 15 R C 0.600 176.849 176.300 -0.085 0.000 0.966 15 R CA -0.001 56.055 56.100 -0.074 0.000 1.100 15 R CB -1.064 29.202 30.300 -0.057 0.000 1.125 15 R HN 0.762 9.032 8.270 0.000 0.000 0.514 16 A N 0.664 123.417 122.820 -0.111 0.000 2.259 16 A HA 0.506 4.826 4.320 -0.000 0.000 0.278 16 A C 0.183 177.715 177.584 -0.087 0.000 1.107 16 A CA -0.319 51.656 52.037 -0.102 0.000 0.828 16 A CB 0.518 19.444 19.000 -0.124 0.000 1.111 16 A HN 0.325 8.475 8.150 0.000 0.000 0.498 17 M N 1.437 120.999 119.600 -0.064 0.000 2.720 17 M HA 0.374 4.854 4.480 -0.000 0.000 0.250 17 M C -1.661 174.696 176.300 0.095 0.000 1.280 17 M CA 0.023 55.297 55.300 -0.044 0.000 0.579 17 M CB -0.137 32.329 32.600 -0.222 0.000 1.469 17 M HN 0.577 8.867 8.290 0.000 0.000 0.416 18 I N 0.627 121.267 120.570 0.118 0.000 2.365 18 I HA 0.246 4.416 4.170 -0.000 0.000 0.291 18 I C 0.374 176.557 176.117 0.109 0.000 1.004 18 I CA -0.426 60.949 61.300 0.125 0.000 1.311 18 I CB 1.788 39.839 38.000 0.085 0.000 1.401 18 I HN 0.362 8.572 8.210 0.000 0.000 0.491 19 S N 6.921 122.668 115.700 0.078 0.000 2.430 19 S HA 0.348 4.818 4.470 -0.000 0.000 0.282 19 S C -0.024 174.451 174.600 -0.208 0.000 1.186 19 S CA -0.629 57.473 58.200 -0.163 0.000 1.060 19 S CB -0.069 63.107 63.200 -0.040 0.000 0.966 19 S HN 0.397 8.707 8.310 0.000 0.000 0.501 20 R N 1.501 121.683 120.500 -0.529 0.000 2.905 20 R HA 0.526 4.866 4.340 -0.000 0.000 0.260 20 R C -1.504 174.544 176.300 -0.419 0.000 1.086 20 R CA -0.821 55.056 56.100 -0.373 0.000 0.978 20 R CB 0.865 30.803 30.300 -0.602 0.000 1.215 20 R HN 0.556 8.826 8.270 0.000 0.000 0.480 21 W N 1.005 122.456 121.300 0.252 0.000 2.883 21 W HA 0.436 5.096 4.660 -0.000 0.000 0.335 21 W C -0.594 176.321 176.519 0.661 0.000 1.083 21 W CA -0.549 57.059 57.345 0.439 0.000 1.233 21 W CB 0.999 30.637 29.460 0.297 0.000 1.412 21 W HN 0.452 8.632 8.180 0.000 0.000 0.490 22 Y N 0.905 121.526 120.300 0.535 0.000 2.545 22 Y HA 0.696 5.246 4.550 -0.000 0.000 0.348 22 Y C -1.293 174.790 175.900 0.305 0.000 1.002 22 Y CA -3.117 55.184 58.100 0.336 0.000 1.039 22 Y CB 0.768 39.142 38.460 -0.143 0.000 1.271 22 Y HN 0.363 8.643 8.280 0.000 0.000 0.467 23 F N 4.044 124.028 119.950 0.056 0.000 2.471 23 F HA 0.278 4.805 4.527 -0.000 0.000 0.365 23 F C -0.077 175.524 175.800 -0.332 0.000 1.095 23 F CA -0.309 57.611 58.000 -0.134 0.000 1.174 23 F CB 0.286 39.293 39.000 0.012 0.000 1.105 23 F HN 0.686 8.986 8.300 0.000 0.000 0.535 24 D N 6.080 125.672 120.400 -1.348 0.000 2.411 24 D HA 0.119 4.759 4.640 -0.000 0.000 0.225 24 D C 1.007 176.673 176.300 -1.056 0.000 1.156 24 D CA -0.185 53.235 54.000 -0.967 0.000 0.874 24 D CB 1.072 41.451 40.800 -0.702 0.000 1.034 24 D HN 0.402 8.772 8.370 0.000 0.000 0.502 25 V N 3.245 122.797 119.914 -0.604 0.000 2.469 25 V HA -0.215 3.905 4.120 -0.000 0.000 0.251 25 V C 2.258 178.276 176.094 -0.126 0.000 1.064 25 V CA 1.811 64.001 62.300 -0.183 0.000 1.066 25 V CB -0.800 31.124 31.823 0.168 0.000 0.667 25 V HN 0.565 8.755 8.190 0.000 0.000 0.461 26 T N -0.837 113.639 114.554 -0.129 0.000 3.072 26 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 26 T C 1.652 176.294 174.700 -0.096 0.000 1.127 26 T CA 1.265 63.322 62.100 -0.072 0.000 1.107 26 T CB -0.049 68.794 68.868 -0.041 0.000 0.910 26 T HN 0.601 8.841 8.240 0.000 0.000 0.513 27 E N -0.663 119.425 120.200 -0.187 0.000 2.465 27 E HA 0.290 4.640 4.350 -0.000 0.000 0.209 27 E C 1.517 178.032 176.600 -0.141 0.000 0.951 27 E CA 0.286 56.590 56.400 -0.160 0.000 0.997 27 E CB 0.447 30.025 29.700 -0.204 0.000 1.025 27 E HN 0.383 8.743 8.360 0.000 0.000 0.500 28 G N 2.230 110.911 108.800 -0.198 0.000 2.168 28 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.263 28 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.263 28 G C 0.090 175.076 174.900 0.144 0.000 0.977 28 G CA 1.189 46.320 45.100 0.053 0.000 0.659 28 G HN 0.331 8.621 8.290 0.000 0.000 0.533 29 K N -1.572 118.707 120.400 -0.203 0.000 2.533 29 K HA 0.671 4.991 4.320 -0.000 0.000 0.272 29 K C -0.338 176.127 176.600 -0.224 0.000 0.985 29 K CA -0.879 55.395 56.287 -0.020 0.000 0.876 29 K CB 0.931 33.435 32.500 0.006 0.000 1.452 29 K HN 0.111 8.361 8.250 0.000 0.000 0.439 30 c N 1.637 120.269 118.600 0.053 0.000 2.648 30 c HA 0.506 5.076 4.570 -0.000 0.000 0.415 30 c C 0.419 174.563 174.090 0.090 0.000 1.366 30 c CA 0.157 56.526 56.329 0.067 0.000 1.756 30 c CB -0.933 41.698 42.510 0.201 0.000 2.549 30 c HN 0.716 8.946 8.230 0.000 0.000 0.597 31 A N 7.126 129.865 122.820 -0.136 0.000 2.380 31 A HA 0.955 5.275 4.320 -0.000 0.000 0.315 31 A C -2.543 174.975 177.584 -0.111 0.000 1.101 31 A CA -1.341 50.631 52.037 -0.108 0.000 0.771 31 A CB 1.310 20.139 19.000 -0.285 0.000 1.287 31 A HN 0.638 8.788 8.150 0.000 0.000 0.436 32 P HA 0.707 5.127 4.420 0.000 0.000 0.279 32 P C -1.102 176.124 177.300 -0.125 0.000 1.276 32 P CA -0.060 62.558 63.100 -0.803 0.000 0.801 32 P CB 0.901 31.703 31.700 -1.495 0.000 1.127 33 F N -3.083 116.547 119.950 -0.534 0.000 2.799 33 F HA 0.566 5.093 4.527 -0.000 0.000 0.316 33 F C -2.237 173.259 175.800 -0.507 0.000 1.155 33 F CA -1.528 56.233 58.000 -0.398 0.000 0.916 33 F CB 0.201 39.086 39.000 -0.191 0.000 1.294 33 F HN -0.038 8.262 8.300 0.000 0.000 0.447 34 F N 2.953 122.829 119.950 -0.124 0.000 2.405 34 F HA 0.431 4.958 4.527 -0.000 0.000 0.355 34 F C -0.443 175.273 175.800 -0.141 0.000 1.121 34 F CA -0.746 57.130 58.000 -0.206 0.000 1.112 34 F CB 0.906 39.857 39.000 -0.081 0.000 1.126 34 F HN 0.566 8.866 8.300 0.000 0.000 0.481 35 Y N 2.022 122.153 120.300 -0.281 0.000 2.308 35 Y HA 0.454 5.004 4.550 -0.000 0.000 0.329 35 Y C 1.177 177.072 175.900 -0.009 0.000 1.111 35 Y CA -1.268 56.747 58.100 -0.142 0.000 1.179 35 Y CB 1.757 40.060 38.460 -0.262 0.000 1.201 35 Y HN 0.692 8.972 8.280 0.000 0.000 0.483 36 G N 2.347 110.961 108.800 -0.311 0.000 2.509 36 G HA2 0.191 4.151 3.960 -0.000 0.000 0.218 36 G HA3 0.191 4.151 3.960 -0.000 0.000 0.218 36 G C 1.071 175.644 174.900 -0.546 0.000 1.124 36 G CA 0.556 45.447 45.100 -0.348 0.000 0.776 36 G HN 1.650 9.940 8.290 0.000 0.000 0.547 37 G N -2.078 106.015 108.800 -1.179 0.000 2.211 37 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.201 37 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.201 37 G C 0.322 174.911 174.900 -0.518 0.000 0.997 37 G CA 0.319 44.984 45.100 -0.725 0.000 0.652 37 G HN 1.695 9.985 8.290 0.000 0.000 0.500 38 c N -1.984 116.285 118.600 -0.552 0.000 3.285 38 c HA 0.978 5.548 4.570 -0.000 0.000 0.325 38 c C 1.448 175.601 174.090 0.104 0.000 1.304 38 c CA 0.554 56.841 56.329 -0.069 0.000 1.319 38 c CB 1.487 43.964 42.510 -0.055 0.000 1.640 38 c HN 2.558 10.788 8.230 0.000 0.000 0.477 39 G N 1.439 110.349 108.800 0.184 0.000 2.528 39 G HA2 0.452 4.412 3.960 -0.000 0.000 0.262 39 G HA3 0.452 4.412 3.960 -0.000 0.000 0.262 39 G C 1.183 176.244 174.900 0.269 0.000 1.200 39 G CA 1.486 46.690 45.100 0.172 0.000 0.951 39 G HN 3.441 11.732 8.290 0.000 0.000 0.566 40 G N -0.688 108.237 108.800 0.207 0.000 2.598 40 G HA2 0.319 4.279 3.960 -0.000 0.000 0.244 40 G HA3 0.319 4.279 3.960 -0.000 0.000 0.244 40 G C -0.053 174.864 174.900 0.028 0.000 1.302 40 G CA 1.141 46.331 45.100 0.149 0.000 0.903 40 G HN 2.860 11.150 8.290 0.000 0.000 0.575 41 N N -2.096 116.572 118.700 -0.053 0.000 3.343 41 N HA 0.576 5.316 4.740 -0.000 0.000 0.330 41 N C 0.909 176.346 175.510 -0.121 0.000 1.560 41 N CA -0.392 52.617 53.050 -0.068 0.000 0.752 41 N CB 0.360 38.809 38.487 -0.064 0.000 1.863 41 N HN 0.596 8.976 8.380 0.000 0.000 0.636 42 R N -1.393 119.046 120.500 -0.102 0.000 2.236 42 R HA 0.089 4.429 4.340 -0.000 0.000 0.208 42 R C -0.049 176.077 176.300 -0.289 0.000 1.036 42 R CA 0.429 56.446 56.100 -0.139 0.000 1.001 42 R CB -0.512 29.760 30.300 -0.047 0.000 0.896 42 R HN 0.482 8.752 8.270 0.000 0.000 0.464 43 N N 2.084 120.651 118.700 -0.221 0.000 3.050 43 N HA -0.050 4.690 4.740 -0.000 0.000 0.289 43 N C -1.298 173.997 175.510 -0.357 0.000 1.209 43 N CA 0.173 53.079 53.050 -0.241 0.000 1.154 43 N CB -0.253 38.242 38.487 0.013 0.000 1.444 43 N HN 0.033 8.413 8.380 0.000 0.000 0.529 44 N N 2.605 120.852 118.700 -0.755 0.000 2.747 44 N HA 0.153 4.893 4.740 -0.000 0.000 0.262 44 N C -1.905 173.304 175.510 -0.502 0.000 1.261 44 N CA -0.294 52.551 53.050 -0.342 0.000 0.809 44 N CB -0.062 38.267 38.487 -0.264 0.000 1.450 44 N HN -0.012 8.368 8.380 0.000 0.000 0.560 45 F N 0.695 120.833 119.950 0.313 0.000 2.507 45 F HA 0.318 4.845 4.527 -0.000 0.000 0.327 45 F C 1.717 177.736 175.800 0.365 0.000 1.068 45 F CA -0.909 57.301 58.000 0.349 0.000 0.965 45 F CB 1.239 40.435 39.000 0.328 0.000 1.192 45 F HN 0.264 8.564 8.300 0.000 0.000 0.476 46 D N -1.235 119.460 120.400 0.492 0.000 2.224 46 D HA -0.037 4.602 4.640 -0.000 0.000 0.205 46 D C 0.495 177.024 176.300 0.382 0.000 0.965 46 D CA 1.147 55.352 54.000 0.340 0.000 0.852 46 D CB -0.616 40.292 40.800 0.179 0.000 0.947 46 D HN 0.516 8.886 8.370 0.000 0.000 0.494 47 T N -4.245 110.481 114.554 0.286 0.000 2.883 47 T HA 0.384 4.734 4.350 -0.000 0.000 0.296 47 T C 0.675 175.019 174.700 -0.592 0.000 1.117 47 T CA -0.718 61.302 62.100 -0.133 0.000 1.006 47 T CB 2.415 71.225 68.868 -0.097 0.000 1.191 47 T HN -0.046 8.194 8.240 0.000 0.000 0.508 48 E N 0.406 119.797 120.200 -1.349 0.000 2.047 48 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 48 E C 1.485 177.793 176.600 -0.488 0.000 0.987 48 E CA 1.592 57.257 56.400 -1.225 0.000 0.799 48 E CB -0.104 28.723 29.700 -1.456 0.000 0.752 48 E HN 0.748 9.108 8.360 0.000 0.000 0.449 49 E N -0.251 119.735 120.200 -0.357 0.000 2.110 49 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 49 E C 1.681 178.212 176.600 -0.116 0.000 0.988 49 E CA 1.219 57.506 56.400 -0.189 0.000 0.804 49 E CB -0.411 29.213 29.700 -0.126 0.000 0.745 49 E HN 0.381 8.741 8.360 0.000 0.000 0.458 50 Y N 0.366 120.543 120.300 -0.205 0.000 2.200 50 Y HA -0.206 4.344 4.550 -0.000 0.000 0.290 50 Y C 2.347 178.031 175.900 -0.361 0.000 1.137 50 Y CA 0.778 58.771 58.100 -0.178 0.000 1.163 50 Y CB -0.723 37.707 38.460 -0.049 0.000 0.988 50 Y HN 0.237 8.517 8.280 0.000 0.000 0.518 51 c N 0.427 118.745 118.600 -0.471 0.000 2.429 51 c HA -0.194 4.376 4.570 -0.000 0.000 0.277 51 c C 2.607 176.349 174.090 -0.581 0.000 1.262 51 c CA 1.503 57.328 56.329 -0.841 0.000 1.733 51 c CB -1.277 41.197 42.510 -0.060 0.000 2.010 51 c HN 0.650 8.880 8.230 0.000 0.000 0.483 52 M N 0.938 120.344 119.600 -0.323 0.000 2.229 52 M HA -0.046 4.434 4.480 -0.000 0.000 0.264 52 M C 2.400 178.545 176.300 -0.258 0.000 1.063 52 M CA 1.824 56.992 55.300 -0.220 0.000 1.114 52 M CB -0.361 32.146 32.600 -0.156 0.000 1.387 52 M HN 0.543 8.833 8.290 0.000 0.000 0.420 53 A N -0.456 122.178 122.820 -0.310 0.000 1.970 53 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 53 A C 2.153 179.531 177.584 -0.344 0.000 1.170 53 A CA 0.999 52.879 52.037 -0.263 0.000 0.645 53 A CB -0.516 18.383 19.000 -0.169 0.000 0.816 53 A HN 0.281 8.431 8.150 0.000 0.000 0.447 54 V N -1.227 118.335 119.914 -0.587 0.000 2.446 54 V HA -0.133 3.987 4.120 -0.000 0.000 0.244 54 V C 1.073 176.938 176.094 -0.383 0.000 1.039 54 V CA 1.072 63.045 62.300 -0.544 0.000 1.045 54 V CB -0.514 30.791 31.823 -0.863 0.000 0.681 54 V HN 0.545 8.735 8.190 0.000 0.000 0.459 55 c N 1.937 120.277 118.600 -0.434 0.000 2.478 55 c HA 0.768 5.338 4.570 -0.000 0.000 0.471 55 c C 0.885 174.792 174.090 -0.305 0.000 1.146 55 c CA -0.346 55.786 56.329 -0.329 0.000 1.532 55 c CB -1.836 40.504 42.510 -0.284 0.000 1.622 55 c HN 0.627 8.857 8.230 0.000 0.000 0.568 56 G N 0.000 108.652 108.800 -0.246 0.000 5.446 56 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 56 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 56 G CA 0.000 44.986 45.100 -0.189 0.000 0.502 56 G HN 0.000 8.290 8.290 0.000 0.000 0.925