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 1yug_1_A DATA FIRST_RESID 1 DATA SEQUENCE VVSHFNDcPD SHTQFcFHGT cRFLVQEDKP AcVcHSGYVG ARcEHADLLA 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 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 1 V C 0.000 176.092 176.094 -0.004 0.000 1.182 1 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 1 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 2 V N 1.256 121.178 119.914 0.014 0.000 0.449 2 V HA -0.302 3.857 4.120 0.065 0.000 0.092 2 V C -1.170 174.933 176.094 0.015 0.000 2.531 2 V CA 1.953 64.271 62.300 0.030 0.000 3.708 2 V CB -0.793 31.030 31.823 0.001 0.000 0.981 2 V HN 0.442 8.643 8.190 0.017 0.000 1.031 3 S N 1.664 117.335 115.700 -0.050 0.000 2.537 3 S HA -0.087 4.385 4.470 -0.238 -0.144 0.286 3 S C -0.938 173.605 174.600 -0.095 0.000 1.299 3 S CA 0.787 58.911 58.200 -0.128 0.000 1.067 3 S CB 0.726 63.878 63.200 -0.079 0.000 0.864 3 S HN -0.076 8.109 8.310 -0.035 0.104 0.494 4 H N 0.562 119.567 119.070 -0.110 0.000 3.017 4 H HA 0.257 4.592 4.556 -0.368 0.000 0.346 4 H C -2.036 173.201 175.328 -0.152 0.000 1.286 4 H CA -1.221 54.663 56.048 -0.274 0.000 1.120 4 H CB 2.053 31.615 29.762 -0.333 0.000 1.860 4 H HN 0.070 8.018 8.280 -0.552 0.000 0.542 5 F N -4.107 115.961 119.950 0.197 0.000 2.541 5 F HA 0.575 5.177 4.527 0.125 0.000 0.331 5 F C -1.331 174.578 175.800 0.182 0.000 1.057 5 F CA -1.865 56.226 58.000 0.151 0.000 0.975 5 F CB 1.919 40.978 39.000 0.099 0.000 1.246 5 F HN 0.121 7.624 8.300 -1.328 0.000 0.484 6 N N -1.528 117.422 118.700 0.417 0.000 2.539 6 N HA -0.066 4.852 4.740 0.298 0.000 0.326 6 N C -1.378 174.256 175.510 0.207 0.000 0.622 6 N CA 1.049 54.264 53.050 0.276 0.000 1.237 6 N CB 2.024 40.624 38.487 0.189 0.000 1.806 6 N HN 0.328 8.951 8.380 0.405 0.000 1.552 7 D N 1.990 122.493 120.400 0.172 0.000 2.435 7 D HA 0.230 4.914 4.640 0.074 0.000 0.230 7 D C -0.271 176.084 176.300 0.091 0.000 1.215 7 D CA -0.090 53.966 54.000 0.094 0.000 0.947 7 D CB -0.717 40.109 40.800 0.043 0.000 1.048 7 D HN -0.247 8.234 8.370 0.185 0.000 0.512 8 c N 2.624 121.276 118.600 0.086 0.000 2.462 8 c HA -0.007 4.764 4.570 0.208 -0.076 0.278 8 c C -1.356 172.718 174.090 -0.027 0.000 1.253 8 c CA -0.285 56.099 56.329 0.091 0.000 1.713 8 c CB -1.435 41.110 42.510 0.059 0.000 2.049 8 c HN 0.005 8.282 8.230 0.078 0.000 0.477 9 P HA -0.060 4.326 4.420 -0.057 0.000 0.271 9 P C -1.789 175.396 177.300 -0.193 0.000 1.233 9 P CA 1.038 64.087 63.100 -0.085 0.000 0.764 9 P CB -0.422 31.250 31.700 -0.046 0.000 0.825 10 D N 5.405 125.665 120.400 -0.234 0.000 3.120 10 D HA 0.151 4.667 4.640 -0.207 0.000 0.331 10 D C -0.740 175.488 176.300 -0.121 0.000 1.595 10 D CA 0.056 53.890 54.000 -0.276 0.000 0.771 10 D CB 1.374 41.748 40.800 -0.711 0.000 1.274 10 D HN 0.307 8.589 8.370 -0.146 0.000 0.503 11 S N -1.884 113.763 115.700 -0.087 0.000 1.620 11 S HA -0.437 4.003 4.470 -0.050 0.000 0.239 11 S C 1.436 176.014 174.600 -0.036 0.000 0.823 11 S CA 2.940 61.080 58.200 -0.100 0.000 1.359 11 S CB -1.251 61.825 63.200 -0.206 0.000 1.678 11 S HN 0.282 8.552 8.310 -0.067 0.000 0.521 12 H N 1.225 120.338 119.070 0.071 0.000 2.546 12 H HA 0.005 4.707 4.556 0.243 0.000 0.277 12 H C 1.496 176.952 175.328 0.214 0.000 1.004 12 H CA 2.318 58.441 56.048 0.124 0.000 1.231 12 H CB -0.291 29.498 29.762 0.046 0.000 1.382 12 H HN -0.347 7.868 8.280 0.077 0.111 0.580 13 T N 0.275 114.963 114.554 0.225 0.000 3.113 13 T HA -0.134 4.330 4.350 0.190 0.000 0.263 13 T C 1.488 176.306 174.700 0.195 0.000 1.143 13 T CA 1.299 63.504 62.100 0.174 0.000 1.090 13 T CB -0.731 68.181 68.868 0.074 0.000 0.922 13 T HN 0.055 8.318 8.240 0.130 0.055 0.521 14 Q N 1.543 121.489 119.800 0.244 0.000 2.488 14 Q HA -0.072 4.336 4.340 0.113 0.000 0.211 14 Q C 0.814 176.909 176.000 0.157 0.000 0.967 14 Q CA 0.812 56.712 55.803 0.161 0.000 0.926 14 Q CB -1.017 27.769 28.738 0.081 0.000 0.992 14 Q HN -0.331 7.931 8.270 0.276 0.174 0.506 15 F N -2.579 117.415 119.950 0.075 0.000 2.797 15 F HA 0.008 4.580 4.527 0.075 0.000 0.302 15 F C -0.650 175.200 175.800 0.084 0.000 1.130 15 F CA 0.439 58.488 58.000 0.081 0.000 1.387 15 F CB 0.605 39.662 39.000 0.095 0.000 1.107 15 F HN -0.582 7.939 8.300 0.652 0.170 0.577 16 c N -0.989 117.746 118.600 0.225 0.000 2.383 16 c HA 0.408 5.225 4.570 0.159 -0.152 0.330 16 c C -1.044 173.125 174.090 0.131 0.000 1.168 16 c CA -1.563 54.853 56.329 0.145 0.000 1.374 16 c CB -0.299 42.255 42.510 0.073 0.000 2.014 16 c HN -0.651 7.537 8.230 0.214 0.169 0.439 17 F N 5.754 125.710 119.950 0.010 0.000 2.317 17 F HA 0.077 4.608 4.527 0.007 0.000 0.290 17 F C -0.441 175.354 175.800 -0.008 0.000 1.075 17 F CA 1.129 59.139 58.000 0.016 0.000 1.380 17 F CB 2.072 41.108 39.000 0.059 0.000 1.093 17 F HN -0.311 8.173 8.300 0.306 0.000 0.524 18 H N -0.485 118.470 119.070 -0.192 0.000 2.538 18 H HA 0.198 4.395 4.556 -0.599 0.000 0.239 18 H C -2.265 172.686 175.328 -0.627 0.000 1.401 18 H CA 0.006 55.738 56.048 -0.527 0.000 1.499 18 H CB 1.083 30.479 29.762 -0.610 0.000 1.624 18 H HN -0.779 7.601 8.280 0.167 0.000 0.524 19 G N 0.420 108.754 108.800 -0.776 0.000 2.547 19 G HA2 0.045 3.182 3.960 -1.371 0.000 0.291 19 G HA3 0.045 3.830 3.960 -0.374 -0.049 0.291 19 G C -1.640 172.957 174.900 -0.505 0.000 1.471 19 G CA -0.171 44.457 45.100 -0.786 0.000 0.798 19 G HN -0.645 7.269 8.290 -0.625 0.000 0.504 20 T N -0.134 114.319 114.554 -0.168 0.000 2.939 20 T HA -0.203 4.184 4.350 0.062 0.000 0.319 20 T C -0.318 174.348 174.700 -0.056 0.000 1.082 20 T CA 0.944 63.061 62.100 0.029 0.000 1.133 20 T CB 0.647 69.580 68.868 0.110 0.000 1.019 20 T HN -0.005 8.260 8.240 0.041 0.000 0.548 21 c N 5.811 124.380 118.600 -0.052 0.000 2.396 21 c HA 0.331 4.879 4.570 -0.036 0.000 0.321 21 c C -1.032 173.008 174.090 -0.082 0.000 1.233 21 c CA -1.148 55.154 56.329 -0.044 0.000 1.440 21 c CB 1.414 43.914 42.510 -0.017 0.000 2.110 21 c HN 0.103 8.311 8.230 -0.037 0.000 0.473 22 R N 6.888 127.315 120.500 -0.120 0.000 2.515 22 R HA 0.359 4.569 4.340 -0.217 0.000 0.291 22 R C -2.549 173.687 176.300 -0.106 0.000 1.046 22 R CA -1.202 54.735 56.100 -0.272 0.000 0.914 22 R CB 3.192 33.089 30.300 -0.673 0.000 1.191 22 R HN 0.279 8.500 8.270 -0.081 0.000 0.435 23 F N 4.978 124.856 119.950 -0.120 0.000 2.403 23 F HA 0.205 4.816 4.527 -0.080 -0.133 0.355 23 F C -1.455 174.387 175.800 0.069 0.000 1.119 23 F CA -1.620 56.356 58.000 -0.039 0.000 1.007 23 F CB 2.259 41.254 39.000 -0.008 0.000 1.194 23 F HN 0.233 8.640 8.300 0.178 0.000 0.443 24 L N 9.147 130.251 121.223 -0.198 0.000 2.600 24 L HA 0.010 4.487 4.340 0.229 0.000 0.278 24 L C -0.762 176.047 176.870 -0.102 0.000 1.139 24 L CA -0.020 54.799 54.840 -0.035 0.000 0.933 24 L CB -0.342 41.672 42.059 -0.075 0.000 1.266 24 L HN 0.253 8.244 8.230 -0.398 0.000 0.471 25 V N 8.011 128.000 119.914 0.125 0.000 2.239 25 V HA -0.526 3.821 4.120 0.378 0.000 0.242 25 V C 1.695 177.808 176.094 0.032 0.000 1.038 25 V CA 4.197 66.607 62.300 0.184 0.000 1.002 25 V CB 0.073 32.007 31.823 0.184 0.000 0.641 25 V HN 0.280 8.576 8.190 0.177 0.000 0.449 26 Q N -1.018 118.746 119.800 -0.059 0.000 2.248 26 Q HA -0.323 3.975 4.340 -0.069 0.000 0.208 26 Q C 0.530 176.486 176.000 -0.072 0.000 0.984 26 Q CA 3.081 58.827 55.803 -0.094 0.000 0.875 26 Q CB 0.115 28.744 28.738 -0.181 0.000 0.910 26 Q HN -0.522 7.684 8.270 -0.106 0.000 0.433 27 E N -2.464 117.683 120.200 -0.088 0.000 3.588 27 E HA 0.143 4.444 4.350 -0.082 0.000 0.213 27 E C -1.611 174.878 176.600 -0.185 0.000 1.168 27 E CA -1.293 55.042 56.400 -0.107 0.000 1.254 27 E CB -0.476 29.164 29.700 -0.101 0.000 1.302 27 E HN -0.190 8.105 8.360 -0.093 0.009 0.429 28 D N 1.401 121.715 120.400 -0.144 0.000 5.290 28 D HA -0.371 4.207 4.640 -0.296 -0.116 0.213 28 D C -0.473 175.516 176.300 -0.519 0.000 1.366 28 D CA 1.998 55.846 54.000 -0.252 0.000 0.836 28 D CB -0.523 40.291 40.800 0.023 0.000 1.333 28 D HN -0.271 8.068 8.370 -0.052 0.000 0.758 29 K N 2.401 122.250 120.400 -0.919 0.000 2.652 29 K HA 0.392 4.363 4.320 -0.581 0.000 0.249 29 K C -2.555 173.519 176.600 -0.876 0.000 0.986 29 K CA -2.809 53.058 56.287 -0.700 0.000 0.867 29 K CB 3.410 35.688 32.500 -0.371 0.000 1.201 29 K HN -0.327 7.186 8.250 -1.228 0.000 0.450 30 P HA -0.046 4.218 4.420 -0.261 0.000 0.271 30 P C -1.119 176.048 177.300 -0.222 0.000 1.218 30 P CA -0.135 62.767 63.100 -0.329 0.000 0.780 30 P CB 0.494 32.103 31.700 -0.152 0.000 0.901 31 A N 2.600 125.340 122.820 -0.133 0.000 2.513 31 A HA 0.115 4.379 4.320 -0.093 0.000 0.285 31 A C -2.270 175.264 177.584 -0.084 0.000 1.047 31 A CA 0.098 52.066 52.037 -0.115 0.000 0.864 31 A CB 1.617 20.527 19.000 -0.150 0.000 1.373 31 A HN -0.023 8.085 8.150 -0.069 0.000 0.403 32 c N 2.831 121.408 118.600 -0.039 0.000 2.529 32 c HA 0.425 5.045 4.570 -0.049 -0.080 0.329 32 c C -0.779 173.301 174.090 -0.018 0.000 1.194 32 c CA -1.103 55.212 56.329 -0.024 0.000 1.779 32 c CB 2.634 45.155 42.510 0.018 0.000 2.322 32 c HN 0.170 8.386 8.230 -0.023 0.000 0.500 33 V N 2.653 122.557 119.914 -0.017 0.000 2.656 33 V HA 0.267 4.396 4.120 0.016 0.000 0.307 33 V C -1.328 174.789 176.094 0.038 0.000 1.051 33 V CA -1.341 60.966 62.300 0.012 0.000 0.893 33 V CB 3.926 35.753 31.823 0.007 0.000 0.999 33 V HN 0.351 8.412 8.190 -0.028 0.113 0.426 34 c N 5.107 123.741 118.600 0.057 0.000 2.656 34 c HA -0.082 4.488 4.570 -0.001 0.000 0.391 34 c C 0.711 174.899 174.090 0.162 0.000 1.300 34 c CA 1.210 57.581 56.329 0.071 0.000 2.302 34 c CB 0.158 42.730 42.510 0.103 0.000 2.655 34 c HN 0.488 8.752 8.230 0.057 0.000 0.656 35 H N 5.129 124.163 119.070 -0.060 0.000 2.312 35 H HA 0.278 4.791 4.556 -0.073 0.000 0.327 35 H C 0.732 176.078 175.328 0.031 0.000 1.111 35 H CA 0.698 56.708 56.048 -0.064 0.000 1.578 35 H CB 1.285 30.938 29.762 -0.182 0.000 1.494 35 H HN 0.526 8.845 8.280 0.066 0.000 0.583 36 S N -2.840 113.014 115.700 0.257 0.000 2.597 36 S HA 0.024 4.605 4.470 0.184 0.000 0.274 36 S C -0.524 174.262 174.600 0.310 0.000 1.132 36 S CA 0.587 58.916 58.200 0.215 0.000 0.835 36 S CB 0.989 64.269 63.200 0.134 0.000 1.092 36 S HN -0.208 8.295 8.310 0.322 0.000 0.457 37 G N 1.017 109.961 108.800 0.241 0.000 2.305 37 G HA2 -0.300 3.747 3.960 0.145 0.000 0.287 37 G HA3 -0.300 3.785 3.960 0.207 0.000 0.287 37 G C -2.574 172.510 174.900 0.306 0.000 1.036 37 G CA 0.832 46.066 45.100 0.224 0.000 0.887 37 G HN 0.350 8.747 8.290 0.178 0.000 0.505 38 Y N -2.337 118.023 120.300 0.100 0.000 2.705 38 Y HA 0.036 4.637 4.550 0.085 0.000 0.332 38 Y C -1.026 174.930 175.900 0.093 0.000 1.157 38 Y CA -0.617 57.545 58.100 0.104 0.000 1.091 38 Y CB 3.490 42.045 38.460 0.157 0.000 1.301 38 Y HN -0.831 7.645 8.280 0.339 0.007 0.488 39 V N -2.764 117.279 119.914 0.216 0.000 3.165 39 V HA 0.418 4.622 4.120 0.140 0.000 0.309 39 V C -1.007 175.194 176.094 0.177 0.000 1.267 39 V CA -1.849 60.537 62.300 0.143 0.000 1.067 39 V CB 2.604 34.453 31.823 0.043 0.000 1.082 39 V HN 0.640 8.954 8.190 0.206 0.000 0.451 40 G N -0.576 108.292 108.800 0.113 0.000 2.795 40 G HA2 -0.327 3.676 3.960 0.071 0.000 0.664 40 G HA3 -0.327 3.709 3.960 0.126 0.000 0.664 40 G C -0.445 174.527 174.900 0.120 0.000 1.381 40 G CA 0.140 45.305 45.100 0.108 0.000 0.853 40 G HN 0.204 8.540 8.290 0.078 0.000 0.545 41 A N 0.094 122.976 122.820 0.103 0.000 1.911 41 A HA -0.051 4.325 4.320 0.093 0.000 0.212 41 A C 0.444 178.100 177.584 0.121 0.000 1.189 41 A CA 1.274 53.371 52.037 0.101 0.000 0.639 41 A CB 0.189 19.241 19.000 0.087 0.000 0.839 41 A HN 0.346 8.551 8.150 0.091 0.000 0.449 42 R N -3.673 116.908 120.500 0.135 0.000 2.240 42 R HA 0.034 4.465 4.340 0.153 0.000 0.203 42 R C -0.575 175.835 176.300 0.184 0.000 1.011 42 R CA -0.064 56.127 56.100 0.153 0.000 1.007 42 R CB 0.405 30.785 30.300 0.134 0.000 0.911 42 R HN -0.054 8.290 8.270 0.123 0.000 0.468 43 c N -5.155 113.582 118.600 0.228 0.000 4.484 43 c HA -0.186 4.918 4.570 0.453 -0.263 0.308 43 c C 0.438 174.834 174.090 0.510 0.000 1.291 43 c CA -0.639 55.908 56.329 0.364 0.000 2.078 43 c CB -2.963 39.659 42.510 0.186 0.000 1.257 43 c HN 0.348 8.573 8.230 0.204 0.128 0.736 44 E N -1.828 118.589 120.200 0.361 0.000 2.276 44 E HA -0.195 4.353 4.350 0.329 0.000 0.193 44 E C -0.311 176.353 176.600 0.107 0.000 0.983 44 E CA 0.891 57.405 56.400 0.190 0.000 0.861 44 E CB 0.910 30.581 29.700 -0.048 0.000 0.817 44 E HN 0.261 8.778 8.360 0.261 0.000 0.485 45 H N -0.482 118.620 119.070 0.053 0.000 2.499 45 H HA 0.122 4.559 4.556 -0.198 0.000 0.340 45 H C -2.080 172.901 175.328 -0.580 0.000 1.148 45 H CA -0.689 55.252 56.048 -0.177 0.000 1.215 45 H CB 2.747 32.435 29.762 -0.123 0.000 1.529 45 H HN -0.754 7.696 8.280 0.283 0.000 0.510 46 A N 5.048 127.500 122.820 -0.613 0.000 2.316 46 A HA 0.169 3.561 4.320 -1.546 0.000 0.324 46 A C -1.466 175.931 177.584 -0.311 0.000 1.375 46 A CA -1.116 50.334 52.037 -0.980 0.000 0.882 46 A CB -0.001 18.383 19.000 -1.027 0.000 1.152 46 A HN 0.368 8.278 8.150 -0.400 0.000 0.512 47 D N 3.981 124.262 120.400 -0.199 0.000 7.360 47 D HA -0.417 4.193 4.640 -0.050 0.000 0.335 47 D C -0.582 175.692 176.300 -0.044 0.000 2.731 47 D CA 0.515 54.470 54.000 -0.075 0.000 1.590 47 D CB -0.291 40.476 40.800 -0.055 0.000 1.192 47 D HN -0.090 8.152 8.370 -0.214 0.000 1.286 48 L N -4.132 117.064 121.223 -0.046 0.000 4.040 48 L HA -0.198 4.113 4.340 -0.049 0.000 0.410 48 L C -1.111 175.677 176.870 -0.137 0.000 1.187 48 L CA 0.734 55.541 54.840 -0.055 0.000 0.956 48 L CB -0.410 41.639 42.059 -0.017 0.000 2.022 48 L HN 0.038 8.245 8.230 -0.039 0.000 0.897 49 L N -2.206 118.926 121.223 -0.152 0.000 2.928 49 L HA 0.227 4.414 4.340 -0.255 0.000 0.318 49 L C -0.785 176.012 176.870 -0.121 0.000 1.305 49 L CA -0.322 54.378 54.840 -0.233 0.000 0.756 49 L CB -0.054 41.738 42.059 -0.446 0.000 1.155 49 L HN -0.480 7.665 8.230 -0.097 0.027 0.561 50 A N 0.000 122.772 122.820 -0.080 0.000 0.000 50 A HA 0.000 4.302 4.320 -0.030 0.000 0.000 50 A CA 0.000 52.010 52.037 -0.044 0.000 0.000 50 A CB 0.000 18.982 19.000 -0.031 0.000 0.000 50 A HN 0.000 8.103 8.150 -0.079 0.000 0.000