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 1yuf_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 4.108 4.120 -0.020 0.000 0.244 1 V C 0.000 176.057 176.094 -0.061 0.000 1.182 1 V CA 0.000 62.279 62.300 -0.035 0.000 1.235 1 V CB 0.000 31.807 31.823 -0.027 0.000 1.184 2 V N -1.801 118.076 119.914 -0.062 0.000 0.524 2 V HA -0.380 3.689 4.120 -0.084 0.000 0.092 2 V C -1.000 174.951 176.094 -0.239 0.000 2.204 2 V CA 2.081 64.313 62.300 -0.114 0.000 3.556 2 V CB -0.887 30.873 31.823 -0.105 0.000 0.846 2 V HN 0.304 8.473 8.190 -0.035 0.000 0.884 3 S N 1.725 117.289 115.700 -0.226 0.000 2.537 3 S HA -0.242 3.912 4.470 -0.525 0.000 0.280 3 S C -0.537 173.937 174.600 -0.211 0.000 1.335 3 S CA 1.455 59.472 58.200 -0.306 0.000 1.025 3 S CB 0.728 63.852 63.200 -0.127 0.000 0.836 3 S HN 0.091 8.228 8.310 -0.148 0.085 0.523 4 H N -2.386 116.723 119.070 0.065 0.000 3.048 4 H HA 0.350 5.058 4.556 0.253 0.000 0.296 4 H C -1.327 174.131 175.328 0.216 0.000 1.508 4 H CA -1.480 54.615 56.048 0.079 0.000 1.250 4 H CB 2.210 31.872 29.762 -0.167 0.000 1.896 4 H HN 0.078 8.277 8.280 -0.135 0.000 0.604 5 F N -5.238 114.807 119.950 0.159 0.000 2.706 5 F HA 0.437 5.101 4.527 0.071 -0.094 0.328 5 F C -1.784 174.060 175.800 0.073 0.000 1.123 5 F CA -1.663 56.389 58.000 0.086 0.000 0.978 5 F CB 1.747 40.784 39.000 0.062 0.000 1.404 5 F HN 0.033 7.852 8.300 -0.801 0.000 0.497 6 N N -1.038 117.826 118.700 0.273 0.000 2.930 6 N HA 0.006 4.765 4.740 0.031 0.000 0.304 6 N C -1.744 173.885 175.510 0.199 0.000 1.223 6 N CA 0.611 53.743 53.050 0.136 0.000 1.498 6 N CB 1.993 40.526 38.487 0.076 0.000 0.848 6 N HN -0.113 8.523 8.380 0.427 0.000 1.273 7 D N 2.352 122.872 120.400 0.200 0.000 2.348 7 D HA 0.102 4.789 4.640 0.078 0.000 0.259 7 D C -0.200 176.189 176.300 0.150 0.000 1.296 7 D CA 0.242 54.312 54.000 0.117 0.000 0.931 7 D CB -0.804 40.012 40.800 0.027 0.000 1.067 7 D HN -0.267 8.231 8.370 0.214 0.000 0.503 8 c N 2.825 121.509 118.600 0.140 0.000 2.476 8 c HA 0.108 4.931 4.570 0.290 -0.079 0.278 8 c C -1.323 172.773 174.090 0.010 0.000 1.274 8 c CA -0.242 56.177 56.329 0.150 0.000 1.713 8 c CB -1.320 41.267 42.510 0.128 0.000 2.039 8 c HN 0.122 8.422 8.230 0.117 0.000 0.484 9 P HA 0.022 4.407 4.420 -0.058 0.000 0.282 9 P C -1.829 175.362 177.300 -0.183 0.000 1.262 9 P CA 0.721 63.774 63.100 -0.079 0.000 0.773 9 P CB -0.095 31.576 31.700 -0.049 0.000 0.879 10 D N 2.813 123.078 120.400 -0.225 0.000 3.486 10 D HA -0.002 4.484 4.640 -0.256 0.000 0.294 10 D C -0.593 175.490 176.300 -0.362 0.000 1.593 10 D CA 0.298 54.103 54.000 -0.325 0.000 0.776 10 D CB 0.510 40.965 40.800 -0.575 0.000 1.353 10 D HN -0.197 8.076 8.370 -0.161 0.000 0.608 11 S N -1.644 113.915 115.700 -0.235 0.000 1.540 11 S HA -0.360 4.036 4.470 -0.123 0.000 0.243 11 S C 0.580 175.104 174.600 -0.126 0.000 0.778 11 S CA 2.355 60.420 58.200 -0.225 0.000 1.286 11 S CB -1.555 61.436 63.200 -0.348 0.000 1.546 11 S HN 0.405 8.623 8.310 -0.152 0.000 0.513 12 H N 1.196 120.285 119.070 0.032 0.000 2.559 12 H HA 0.053 4.799 4.556 0.315 0.000 0.273 12 H C 1.371 176.820 175.328 0.201 0.000 1.000 12 H CA 1.459 57.580 56.048 0.121 0.000 1.195 12 H CB -0.311 29.395 29.762 -0.093 0.000 1.368 12 H HN -0.296 7.619 8.280 -0.440 0.101 0.592 13 T N 0.577 115.228 114.554 0.162 0.000 3.025 13 T HA -0.236 4.199 4.350 0.142 0.000 0.270 13 T C 1.464 176.266 174.700 0.171 0.000 1.126 13 T CA 2.409 64.587 62.100 0.131 0.000 1.105 13 T CB -0.668 68.222 68.868 0.037 0.000 0.884 13 T HN 0.016 8.295 8.240 0.049 -0.009 0.522 14 Q N 1.274 121.206 119.800 0.219 0.000 2.482 14 Q HA -0.110 4.295 4.340 0.109 0.000 0.209 14 Q C 0.348 176.448 176.000 0.167 0.000 0.961 14 Q CA 0.106 56.004 55.803 0.159 0.000 0.945 14 Q CB -1.114 27.684 28.738 0.101 0.000 1.012 14 Q HN -0.677 7.676 8.270 0.249 0.066 0.515 15 F N -0.545 119.457 119.950 0.086 0.000 2.693 15 F HA -0.041 4.539 4.527 0.088 0.000 0.303 15 F C -1.004 174.845 175.800 0.083 0.000 1.143 15 F CA 0.215 58.267 58.000 0.086 0.000 1.389 15 F CB -0.393 38.658 39.000 0.084 0.000 1.060 15 F HN -0.601 7.840 8.300 0.543 0.184 0.535 16 c N -3.935 114.789 118.600 0.207 0.000 2.811 16 c HA 0.338 5.017 4.570 0.181 0.000 0.352 16 c C -1.467 172.736 174.090 0.189 0.000 1.098 16 c CA -2.417 54.011 56.329 0.165 0.000 1.295 16 c CB 0.972 43.536 42.510 0.090 0.000 1.758 16 c HN -0.870 7.368 8.230 0.185 0.104 0.488 17 F N 4.096 124.091 119.950 0.074 0.000 2.219 17 F HA -0.025 4.554 4.527 0.087 0.000 0.294 17 F C -0.687 175.196 175.800 0.138 0.000 1.086 17 F CA 1.613 59.683 58.000 0.116 0.000 1.330 17 F CB 1.644 40.758 39.000 0.191 0.000 1.047 17 F HN 0.086 8.611 8.300 0.374 0.000 0.495 18 H N -2.302 116.752 119.070 -0.028 0.000 3.233 18 H HA 0.130 4.478 4.556 -0.347 0.000 0.351 18 H C -2.405 172.592 175.328 -0.552 0.000 1.551 18 H CA 0.167 56.006 56.048 -0.348 0.000 1.545 18 H CB 0.643 30.186 29.762 -0.365 0.000 2.269 18 H HN -0.707 7.687 8.280 0.190 0.000 0.701 19 G N 1.706 110.096 108.800 -0.684 0.000 2.706 19 G HA2 0.239 3.601 3.960 -0.997 0.000 0.307 19 G HA3 0.239 4.137 3.960 -0.268 -0.098 0.307 19 G C -1.625 173.014 174.900 -0.436 0.000 1.307 19 G CA -0.518 44.205 45.100 -0.628 0.000 0.790 19 G HN -0.447 7.566 8.290 -0.462 0.000 0.503 20 T N -1.278 113.205 114.554 -0.119 0.000 2.898 20 T HA 0.057 4.376 4.350 -0.053 0.000 0.301 20 T C -0.240 174.435 174.700 -0.041 0.000 1.049 20 T CA -0.953 61.126 62.100 -0.035 0.000 1.095 20 T CB 1.018 69.915 68.868 0.048 0.000 0.976 20 T HN 0.479 8.537 8.240 -0.002 0.181 0.539 21 c N 4.762 123.350 118.600 -0.019 0.000 2.563 21 c HA 0.036 4.606 4.570 -0.000 0.000 0.314 21 c C -1.724 172.369 174.090 0.006 0.000 1.199 21 c CA -1.037 55.292 56.329 0.001 0.000 1.564 21 c CB 1.913 44.431 42.510 0.014 0.000 2.173 21 c HN 0.056 8.284 8.230 -0.003 0.000 0.485 22 R N 4.469 124.953 120.500 -0.026 0.000 2.542 22 R HA 0.332 4.675 4.340 0.005 0.000 0.284 22 R C -2.397 173.871 176.300 -0.054 0.000 1.167 22 R CA -0.952 55.070 56.100 -0.131 0.000 1.000 22 R CB 2.124 32.140 30.300 -0.473 0.000 1.229 22 R HN -0.054 8.209 8.270 -0.010 0.000 0.416 23 F N 5.839 125.750 119.950 -0.064 0.000 2.427 23 F HA 0.384 5.026 4.527 -0.079 -0.162 0.348 23 F C -1.744 174.098 175.800 0.070 0.000 1.125 23 F CA -2.009 55.981 58.000 -0.016 0.000 0.989 23 F CB 2.063 41.088 39.000 0.042 0.000 1.165 23 F HN 0.219 8.701 8.300 0.302 0.000 0.442 24 L N 9.428 130.335 121.223 -0.527 0.000 2.515 24 L HA 0.062 4.529 4.340 0.009 -0.121 0.281 24 L C -0.470 176.034 176.870 -0.609 0.000 1.131 24 L CA -0.200 54.432 54.840 -0.346 0.000 0.905 24 L CB -0.390 41.517 42.059 -0.253 0.000 1.246 24 L HN 0.057 7.965 8.230 -0.536 0.000 0.463 25 V N 7.416 127.194 119.914 -0.227 0.000 2.231 25 V HA -0.508 3.561 4.120 -0.084 0.000 0.239 25 V C 0.933 176.985 176.094 -0.070 0.000 1.035 25 V CA 2.857 65.119 62.300 -0.064 0.000 0.989 25 V CB 0.236 32.162 31.823 0.171 0.000 0.636 25 V HN -0.232 7.989 8.190 0.051 0.000 0.457 26 Q N -1.059 118.754 119.800 0.021 0.000 2.250 26 Q HA -0.348 4.008 4.340 0.027 0.000 0.215 26 Q C 1.289 177.258 176.000 -0.052 0.000 1.002 26 Q CA 2.744 58.551 55.803 0.007 0.000 0.910 26 Q CB -0.357 28.395 28.738 0.023 0.000 0.939 26 Q HN 0.308 8.634 8.270 0.093 0.000 0.416 27 E N -2.603 117.529 120.200 -0.114 0.000 3.269 27 E HA 0.169 4.457 4.350 -0.104 0.000 0.221 27 E C -1.516 174.928 176.600 -0.261 0.000 1.113 27 E CA -1.271 55.041 56.400 -0.147 0.000 1.385 27 E CB -0.390 29.234 29.700 -0.126 0.000 1.345 27 E HN -0.201 7.980 8.360 -0.126 0.103 0.435 28 D N 1.169 121.407 120.400 -0.270 0.000 6.342 28 D HA -0.366 3.895 4.640 -0.787 -0.093 0.190 28 D C -0.756 175.331 176.300 -0.356 0.000 1.340 28 D CA 2.050 55.832 54.000 -0.362 0.000 0.816 28 D CB -0.351 40.434 40.800 -0.025 0.000 1.452 28 D HN 0.100 8.323 8.370 -0.160 0.052 0.840 29 K N 2.752 122.792 120.400 -0.600 0.000 2.761 29 K HA 0.330 4.499 4.320 -0.251 0.000 0.257 29 K C -2.594 173.833 176.600 -0.288 0.000 1.053 29 K CA -2.472 53.608 56.287 -0.346 0.000 1.035 29 K CB 2.866 35.208 32.500 -0.265 0.000 1.267 29 K HN -0.554 7.003 8.250 -1.155 0.000 0.505 30 P HA -0.001 4.619 4.420 0.333 0.000 0.281 30 P C -1.292 175.903 177.300 -0.176 0.000 1.286 30 P CA -0.301 62.821 63.100 0.037 0.000 0.772 30 P CB -0.217 31.438 31.700 -0.074 0.000 0.862 31 A N 4.605 127.377 122.820 -0.080 0.000 2.485 31 A HA 0.359 4.628 4.320 -0.086 0.000 0.285 31 A C -2.077 175.485 177.584 -0.035 0.000 1.045 31 A CA -0.345 51.642 52.037 -0.083 0.000 0.792 31 A CB 2.799 21.732 19.000 -0.112 0.000 1.307 31 A HN -0.005 8.142 8.150 -0.005 0.000 0.406 32 c N 1.789 120.403 118.600 0.023 0.000 2.303 32 c HA 0.549 5.114 4.570 -0.008 0.000 0.326 32 c C -0.505 173.599 174.090 0.022 0.000 1.285 32 c CA -2.143 54.201 56.329 0.024 0.000 1.675 32 c CB -0.240 42.305 42.510 0.059 0.000 2.289 32 c HN 0.358 8.628 8.230 0.067 0.000 0.512 33 V N 3.453 123.364 119.914 -0.004 0.000 3.083 33 V HA -0.015 4.116 4.120 0.019 0.000 0.306 33 V C 0.368 176.475 176.094 0.021 0.000 1.077 33 V CA 0.238 62.544 62.300 0.010 0.000 1.073 33 V CB 1.338 33.160 31.823 -0.001 0.000 1.081 33 V HN -0.110 8.008 8.190 -0.021 0.059 0.474 34 c N 1.022 119.649 118.600 0.045 0.000 2.827 34 c HA -0.098 4.499 4.570 0.046 0.000 0.256 34 c C 0.568 174.703 174.090 0.076 0.000 2.097 34 c CA 0.460 56.825 56.329 0.059 0.000 1.849 34 c CB -0.390 42.180 42.510 0.101 0.000 1.926 34 c HN 0.083 8.342 8.230 0.048 0.000 0.582 35 H N -0.244 118.767 119.070 -0.098 0.000 2.809 35 H HA 0.209 4.676 4.556 -0.148 0.000 0.150 35 H C -0.611 174.698 175.328 -0.032 0.000 1.073 35 H CA 0.136 56.092 56.048 -0.154 0.000 1.099 35 H CB 2.479 31.999 29.762 -0.403 0.000 1.078 35 H HN 0.359 8.715 8.280 0.128 0.000 0.337 36 S N -1.872 113.903 115.700 0.124 0.000 2.816 36 S HA 0.026 4.565 4.470 0.115 0.000 0.282 36 S C -0.643 174.091 174.600 0.223 0.000 0.867 36 S CA 0.509 58.775 58.200 0.110 0.000 0.886 36 S CB 0.501 63.698 63.200 -0.004 0.000 1.115 36 S HN -0.413 8.024 8.310 0.212 0.000 0.485 37 G N 3.600 112.515 108.800 0.191 0.000 2.187 37 G HA2 -0.349 3.693 3.960 0.137 0.000 0.261 37 G HA3 -0.349 3.718 3.960 0.178 0.000 0.261 37 G C -2.109 172.966 174.900 0.293 0.000 1.000 37 G CA 0.840 46.058 45.100 0.197 0.000 0.718 37 G HN 0.530 8.904 8.290 0.140 0.000 0.519 38 Y N -1.337 119.046 120.300 0.139 0.000 2.719 38 Y HA 0.149 4.863 4.550 0.152 -0.072 0.335 38 Y C -0.217 175.763 175.900 0.134 0.000 1.198 38 Y CA -1.318 56.882 58.100 0.166 0.000 1.274 38 Y CB 3.104 41.714 38.460 0.251 0.000 1.500 38 Y HN -0.818 7.654 8.280 0.405 0.051 0.616 39 V N -4.906 115.135 119.914 0.212 0.000 3.279 39 V HA 0.235 4.443 4.120 0.146 0.000 0.296 39 V C -1.680 174.507 176.094 0.155 0.000 1.470 39 V CA -1.878 60.507 62.300 0.141 0.000 1.065 39 V CB 2.620 34.483 31.823 0.067 0.000 1.124 39 V HN 0.816 9.030 8.190 0.179 0.083 0.461 40 G N -1.893 106.938 108.800 0.053 0.000 2.515 40 G HA2 -0.275 3.602 3.960 -0.138 0.000 0.686 40 G HA3 -0.275 3.858 3.960 0.031 -0.154 0.686 40 G C -0.470 174.436 174.900 0.010 0.000 1.274 40 G CA -0.620 44.473 45.100 -0.012 0.000 0.874 40 G HN -0.205 8.095 8.290 0.016 0.000 0.631 41 A N -0.436 122.365 122.820 -0.032 0.000 1.940 41 A HA -0.149 4.167 4.320 -0.007 0.000 0.219 41 A C 0.678 178.282 177.584 0.034 0.000 1.176 41 A CA 2.310 54.342 52.037 -0.009 0.000 0.631 41 A CB 0.130 19.110 19.000 -0.033 0.000 0.814 41 A HN 0.269 8.371 8.150 -0.079 0.000 0.446 42 R N -5.194 115.337 120.500 0.052 0.000 2.596 42 R HA 0.114 4.511 4.340 0.094 0.000 0.369 42 R C -1.549 174.852 176.300 0.169 0.000 1.042 42 R CA -0.432 55.727 56.100 0.098 0.000 1.120 42 R CB 0.346 30.699 30.300 0.088 0.000 1.353 42 R HN -0.213 8.072 8.270 0.029 0.002 0.564 43 c N -4.800 113.920 118.600 0.201 0.000 4.618 43 c HA -0.095 4.772 4.570 0.397 -0.059 0.293 43 c C -0.331 174.075 174.090 0.527 0.000 1.176 43 c CA -0.504 56.059 56.329 0.390 0.000 2.296 43 c CB -2.959 39.756 42.510 0.342 0.000 1.258 43 c HN 0.138 8.235 8.230 0.141 0.218 0.729 44 E N -2.958 117.352 120.200 0.182 0.000 2.107 44 E HA -0.105 3.953 4.350 -0.485 0.000 0.191 44 E C 0.216 176.711 176.600 -0.174 0.000 0.982 44 E CA 1.658 57.867 56.400 -0.318 0.000 0.809 44 E CB 0.293 29.701 29.700 -0.488 0.000 0.756 44 E HN 0.529 8.942 8.360 0.089 0.000 0.459 45 H N -0.748 118.224 119.070 -0.162 0.000 2.508 45 H HA 0.068 4.491 4.556 -0.221 0.000 0.358 45 H C -1.447 173.590 175.328 -0.485 0.000 1.212 45 H CA -0.516 55.400 56.048 -0.221 0.000 1.356 45 H CB 2.033 31.699 29.762 -0.160 0.000 1.525 45 H HN -0.453 7.837 8.280 0.162 0.086 0.578 46 A N 2.581 125.079 122.820 -0.537 0.000 2.363 46 A HA 0.133 3.599 4.320 -1.424 0.000 0.296 46 A C -1.654 175.734 177.584 -0.326 0.000 1.237 46 A CA -0.993 50.507 52.037 -0.895 0.000 0.773 46 A CB 0.042 18.456 19.000 -0.977 0.000 1.153 46 A HN 0.391 8.305 8.150 -0.393 0.000 0.473 47 D N 1.678 121.979 120.400 -0.165 0.000 7.980 47 D HA -0.505 4.139 4.640 0.007 0.000 0.340 47 D C -0.584 175.699 176.300 -0.028 0.000 2.772 47 D CA 0.229 54.204 54.000 -0.041 0.000 1.761 47 D CB -0.587 40.199 40.800 -0.024 0.000 1.180 47 D HN 0.291 8.452 8.370 -0.138 0.126 1.248 48 L N -3.778 117.444 121.223 -0.003 0.000 4.613 48 L HA -0.324 4.019 4.340 0.005 0.000 0.409 48 L C -1.724 175.159 176.870 0.023 0.000 1.100 48 L CA 1.386 56.230 54.840 0.006 0.000 1.029 48 L CB -0.432 41.625 42.059 -0.004 0.000 2.137 48 L HN 0.489 8.721 8.230 0.004 0.000 0.713 49 L N -2.043 119.193 121.223 0.021 0.000 2.869 49 L HA 0.121 4.465 4.340 0.008 0.000 0.320 49 L C -0.004 176.875 176.870 0.015 0.000 1.306 49 L CA -0.735 54.114 54.840 0.015 0.000 0.731 49 L CB -0.527 41.538 42.059 0.010 0.000 1.123 49 L HN -0.512 7.697 8.230 0.020 0.033 0.553 50 A N 0.000 122.830 122.820 0.017 0.000 0.000 50 A HA 0.000 4.338 4.320 0.030 0.000 0.000 50 A CA 0.000 52.050 52.037 0.021 0.000 0.000 50 A CB 0.000 19.011 19.000 0.019 0.000 0.000 50 A HN 0.000 8.159 8.150 0.015 0.000 0.000