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 2yu8_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTGE KPYKCNECGK VFTQNSHLAR HRRVHTGGKP SGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 2 S N 2.276 117.975 115.700 -0.001 0.000 3.106 2 S HA -0.141 4.329 4.470 -0.001 0.000 0.363 2 S C -0.385 174.214 174.600 -0.001 0.000 1.191 2 S CA 0.456 58.655 58.200 -0.001 0.000 1.191 2 S CB 0.224 63.424 63.200 -0.001 0.000 0.884 2 S HN -0.055 8.255 8.310 -0.001 0.000 0.526 3 S N 6.284 121.983 115.700 -0.001 0.000 2.617 3 S HA 0.128 4.597 4.470 -0.002 0.000 0.283 3 S C 0.538 175.137 174.600 -0.002 0.000 1.189 3 S CA -0.400 57.799 58.200 -0.002 0.000 1.036 3 S CB 1.363 64.561 63.200 -0.002 0.000 1.014 3 S HN -0.129 8.180 8.310 -0.001 0.000 0.522 4 G N 1.647 110.446 108.800 -0.003 0.000 3.161 4 G HA2 0.079 4.038 3.960 -0.003 0.000 0.293 4 G HA3 0.079 4.037 3.960 -0.003 0.000 0.293 4 G C -0.639 174.259 174.900 -0.004 0.000 0.893 4 G CA -0.745 44.353 45.100 -0.003 0.000 1.756 4 G HN 0.370 8.658 8.290 -0.003 0.000 0.549 5 S N 3.450 119.147 115.700 -0.004 0.000 2.885 5 S HA -0.210 4.257 4.470 -0.005 0.000 0.334 5 S C 0.214 174.810 174.600 -0.006 0.000 1.224 5 S CA 1.437 59.634 58.200 -0.005 0.000 1.080 5 S CB 0.673 63.870 63.200 -0.005 0.000 0.801 5 S HN -0.070 8.203 8.310 -0.004 0.035 0.510 6 S N 3.704 119.401 115.700 -0.006 0.000 2.669 6 S HA 0.135 4.601 4.470 -0.007 0.000 0.270 6 S C 0.585 175.180 174.600 -0.008 0.000 1.225 6 S CA 0.215 58.411 58.200 -0.007 0.000 0.991 6 S CB 0.614 63.810 63.200 -0.006 0.000 0.987 6 S HN -0.286 8.021 8.310 -0.006 0.000 0.552 7 G N 1.151 109.946 108.800 -0.009 0.000 2.248 7 G HA2 -0.198 3.756 3.960 -0.010 0.000 0.252 7 G HA3 -0.198 3.755 3.960 -0.011 0.000 0.252 7 G C -0.716 174.174 174.900 -0.015 0.000 1.085 7 G CA 0.003 45.096 45.100 -0.011 0.000 0.845 7 G HN 0.364 8.649 8.290 -0.008 0.000 0.494 8 T N 0.424 114.969 114.554 -0.015 0.000 3.241 8 T HA 0.102 4.437 4.350 -0.024 0.000 0.387 8 T C -0.016 174.672 174.700 -0.020 0.000 1.451 8 T CA -0.161 61.927 62.100 -0.019 0.000 1.363 8 T CB -0.188 68.671 68.868 -0.016 0.000 1.074 8 T HN -0.254 7.979 8.240 -0.012 0.000 0.598 9 G N 4.661 113.446 108.800 -0.025 0.000 3.383 9 G HA2 -0.179 3.763 3.960 -0.029 0.000 0.685 9 G HA3 -0.179 3.770 3.960 -0.018 0.000 0.685 9 G C -1.187 173.706 174.900 -0.011 0.000 1.104 9 G CA -0.303 44.785 45.100 -0.021 0.000 0.957 9 G HN 0.185 8.458 8.290 -0.029 0.000 0.461 10 E N 0.012 120.210 120.200 -0.004 0.000 2.693 10 E HA 0.155 4.504 4.350 -0.001 0.000 0.214 10 E C -0.947 175.664 176.600 0.020 0.000 0.990 10 E CA -0.072 56.330 56.400 0.004 0.000 1.047 10 E CB 0.612 30.315 29.700 0.006 0.000 1.039 10 E HN 0.268 8.624 8.360 -0.006 0.000 0.475 11 K N -1.133 119.283 120.400 0.027 0.000 2.502 11 K HA 0.330 4.672 4.320 0.036 0.000 0.257 11 K C -1.817 174.777 176.600 -0.010 0.000 0.938 11 K CA -2.875 53.443 56.287 0.052 0.000 0.819 11 K CB 2.041 34.639 32.500 0.163 0.000 1.333 11 K HN -0.684 7.512 8.250 0.017 0.064 0.434 12 P HA -0.019 4.303 4.420 -0.165 0.000 0.230 12 P C -0.540 176.577 177.300 -0.304 0.000 1.158 12 P CA 0.876 63.805 63.100 -0.285 0.000 0.769 12 P CB 0.637 32.056 31.700 -0.468 0.000 0.807 13 Y N -0.479 119.867 120.300 0.076 0.000 2.477 13 Y HA 0.033 4.642 4.550 0.099 0.000 0.349 13 Y C -1.611 174.404 175.900 0.191 0.000 0.977 13 Y CA -1.033 57.145 58.100 0.129 0.000 1.214 13 Y CB -0.325 38.228 38.460 0.155 0.000 1.124 13 Y HN -0.325 7.899 8.280 0.003 0.058 0.521 14 K N 4.956 125.519 120.400 0.272 0.000 2.482 14 K HA 0.566 5.191 4.320 0.243 -0.160 0.251 14 K C -1.561 175.182 176.600 0.239 0.000 0.936 14 K CA -1.835 54.583 56.287 0.220 0.000 0.791 14 K CB 3.561 36.117 32.500 0.094 0.000 1.213 14 K HN 0.004 8.381 8.250 0.211 0.000 0.428 15 C N 7.008 126.497 119.300 0.314 0.000 2.651 15 C HA 0.006 4.628 4.460 0.270 0.000 0.410 15 C C 0.095 175.178 174.990 0.154 0.000 1.372 15 C CA 0.378 59.573 59.018 0.295 0.000 1.707 15 C CB 0.659 28.681 27.740 0.471 0.000 2.501 15 C HN 0.769 9.091 8.230 0.334 0.108 0.598 16 N N 7.330 126.086 118.700 0.092 0.000 2.362 16 N HA 0.017 4.786 4.740 0.049 0.000 0.204 16 N C -0.175 175.336 175.510 0.001 0.000 1.166 16 N CA 1.070 54.145 53.050 0.042 0.000 0.831 16 N CB -0.178 38.325 38.487 0.026 0.000 1.008 16 N HN 0.545 8.981 8.380 0.093 0.000 0.472 17 E N -1.163 119.022 120.200 -0.024 0.000 2.152 17 E HA 0.075 4.352 4.350 -0.122 0.000 0.195 17 E C 0.442 177.043 176.600 0.001 0.000 0.934 17 E CA 1.335 57.648 56.400 -0.145 0.000 0.869 17 E CB -0.052 29.281 29.700 -0.611 0.000 0.842 17 E HN -0.056 8.218 8.360 0.036 0.108 0.472 18 C N -4.478 114.905 119.300 0.137 0.000 2.478 18 C HA 0.485 5.042 4.460 0.163 0.000 0.397 18 C C 0.806 175.868 174.990 0.120 0.000 1.360 18 C CA -0.151 58.985 59.018 0.196 0.000 2.191 18 C CB 3.002 30.942 27.740 0.334 0.000 2.654 18 C HN -0.255 8.080 8.230 0.174 0.000 0.548 19 G N 1.447 110.317 108.800 0.116 0.000 2.330 19 G HA2 -0.238 3.852 3.960 0.056 0.000 0.125 19 G HA3 -0.238 3.748 3.960 0.043 0.000 0.125 19 G C -1.460 173.447 174.900 0.012 0.000 1.060 19 G CA -0.298 44.837 45.100 0.058 0.000 0.743 19 G HN -0.126 8.265 8.290 0.167 0.000 0.480 20 K N -1.136 119.262 120.400 -0.002 0.000 2.211 20 K HA 0.413 4.619 4.320 -0.190 0.000 0.237 20 K C -1.674 174.751 176.600 -0.292 0.000 1.002 20 K CA -1.905 54.258 56.287 -0.206 0.000 0.885 20 K CB 3.026 35.305 32.500 -0.368 0.000 1.136 20 K HN -0.343 7.962 8.250 0.092 0.000 0.448 21 V N -0.763 118.834 119.914 -0.528 0.000 2.914 21 V HA 0.654 4.867 4.120 -0.106 -0.157 0.314 21 V C -0.564 175.107 176.094 -0.705 0.000 1.084 21 V CA -1.130 60.948 62.300 -0.370 0.000 0.963 21 V CB 2.753 34.495 31.823 -0.136 0.000 1.025 21 V HN 0.210 8.058 8.190 -0.570 0.000 0.432 22 F N 2.708 122.708 119.950 0.084 0.000 2.599 22 F HA 0.389 4.956 4.527 0.068 0.000 0.311 22 F C -0.297 175.589 175.800 0.143 0.000 1.076 22 F CA -1.266 56.790 58.000 0.093 0.000 0.937 22 F CB 3.011 42.055 39.000 0.073 0.000 1.282 22 F HN 0.675 9.164 8.300 0.314 0.000 0.460 23 T N 0.178 114.914 114.554 0.303 0.000 2.985 23 T HA -0.196 4.292 4.350 0.230 0.000 0.266 23 T C 0.259 174.997 174.700 0.063 0.000 1.076 23 T CA 1.695 63.921 62.100 0.210 0.000 1.135 23 T CB 0.204 69.174 68.868 0.170 0.000 0.890 23 T HN 0.387 8.840 8.240 0.353 0.000 0.480 24 Q N -2.783 116.901 119.800 -0.193 0.000 2.572 24 Q HA 0.257 4.167 4.340 -0.717 0.000 0.284 24 Q C -1.016 174.310 176.000 -1.124 0.000 1.091 24 Q CA -1.384 53.980 55.803 -0.732 0.000 0.840 24 Q CB 3.064 31.278 28.738 -0.873 0.000 1.433 24 Q HN -0.586 7.687 8.270 0.045 0.024 0.471 25 N N 0.146 118.156 118.700 -1.150 0.000 2.305 25 N HA -0.089 4.171 4.740 -0.800 0.000 0.179 25 N C 1.630 176.879 175.510 -0.436 0.000 1.019 25 N CA 2.914 55.499 53.050 -0.775 0.000 0.869 25 N CB -0.018 38.221 38.487 -0.413 0.000 1.000 25 N HN 0.457 8.287 8.380 -0.918 0.000 0.431 26 S N 2.099 117.548 115.700 -0.418 0.000 2.387 26 S HA -0.350 4.017 4.470 -0.172 0.000 0.230 26 S C 1.959 176.458 174.600 -0.169 0.000 1.035 26 S CA 3.326 61.377 58.200 -0.249 0.000 1.014 26 S CB -1.204 61.876 63.200 -0.201 0.000 0.836 26 S HN 0.510 8.527 8.310 -0.487 0.000 0.466 27 H N 0.279 119.199 119.070 -0.251 0.000 2.423 27 H HA -0.147 4.302 4.556 -0.178 0.000 0.297 27 H C 2.191 177.116 175.328 -0.672 0.000 1.075 27 H CA 2.081 57.955 56.048 -0.291 0.000 1.342 27 H CB -0.346 29.339 29.762 -0.128 0.000 1.395 27 H HN 0.166 8.051 8.280 -0.634 0.015 0.530 28 L N 0.225 121.038 121.223 -0.683 0.000 2.068 28 L HA -0.149 3.111 4.340 -1.799 0.000 0.204 28 L C 0.690 177.374 176.870 -0.311 0.000 1.076 28 L CA 2.374 56.698 54.840 -0.859 0.000 0.753 28 L CB -0.639 41.180 42.059 -0.401 0.000 0.910 28 L HN -0.367 7.434 8.230 -0.487 0.137 0.439 29 A N -1.263 121.442 122.820 -0.193 0.000 1.933 29 A HA -0.289 3.996 4.320 -0.059 0.000 0.218 29 A C 1.820 179.363 177.584 -0.069 0.000 1.175 29 A CA 3.171 55.152 52.037 -0.092 0.000 0.628 29 A CB -0.605 18.349 19.000 -0.076 0.000 0.814 29 A HN 0.458 8.474 8.150 -0.223 0.000 0.444 30 R N -4.101 116.353 120.500 -0.076 0.000 2.093 30 R HA -0.223 4.099 4.340 -0.030 0.000 0.224 30 R C 2.366 178.656 176.300 -0.016 0.000 1.101 30 R CA 2.369 58.448 56.100 -0.035 0.000 0.979 30 R CB -0.372 29.921 30.300 -0.012 0.000 0.877 30 R HN -0.341 7.852 8.270 -0.109 0.012 0.441 31 H N 2.532 121.522 119.070 -0.133 0.000 2.352 31 H HA -0.232 4.326 4.556 0.004 0.000 0.299 31 H C 1.945 177.311 175.328 0.063 0.000 1.097 31 H CA 3.335 59.355 56.048 -0.048 0.000 1.311 31 H CB -0.050 29.630 29.762 -0.137 0.000 1.377 31 H HN -0.255 7.986 8.280 -0.066 0.000 0.504 32 R N -1.673 118.757 120.500 -0.116 0.000 2.174 32 R HA -0.428 3.918 4.340 0.009 0.000 0.253 32 R C 2.724 179.000 176.300 -0.039 0.000 1.165 32 R CA 3.662 59.730 56.100 -0.053 0.000 0.984 32 R CB -0.604 29.693 30.300 -0.005 0.000 0.873 32 R HN -0.202 8.070 8.270 0.004 0.000 0.456 33 R N -0.880 119.580 120.500 -0.067 0.000 2.103 33 R HA -0.362 3.966 4.340 -0.021 0.000 0.242 33 R C 2.117 178.373 176.300 -0.073 0.000 1.142 33 R CA 3.238 59.310 56.100 -0.047 0.000 0.960 33 R CB -0.431 29.845 30.300 -0.039 0.000 0.858 33 R HN -0.453 7.645 8.270 -0.066 0.132 0.439 34 V N -3.172 116.644 119.914 -0.164 0.000 2.511 34 V HA -0.421 3.617 4.120 -0.137 0.000 0.257 34 V C 1.342 177.281 176.094 -0.258 0.000 1.088 34 V CA 3.100 65.266 62.300 -0.223 0.000 1.098 34 V CB -1.264 30.364 31.823 -0.325 0.000 0.674 34 V HN 0.219 8.185 8.190 -0.198 0.105 0.470 35 H N -0.735 118.253 119.070 -0.138 0.000 2.273 35 H HA -0.028 4.495 4.556 -0.056 0.000 0.317 35 H C 1.849 177.147 175.328 -0.050 0.000 1.062 35 H CA 2.595 58.596 56.048 -0.078 0.000 1.419 35 H CB 0.019 29.737 29.762 -0.073 0.000 1.442 35 H HN 0.054 8.134 8.280 -0.036 0.178 0.542 36 T N 0.344 114.960 114.554 0.102 0.000 2.680 36 T HA -0.301 4.075 4.350 0.044 0.000 0.268 36 T C 1.107 175.817 174.700 0.016 0.000 1.033 36 T CA 2.628 64.753 62.100 0.042 0.000 1.152 36 T CB 0.533 69.413 68.868 0.021 0.000 0.859 36 T HN -0.554 7.765 8.240 0.131 0.000 0.452 37 G N 0.432 109.231 108.800 -0.001 0.000 2.782 37 G HA2 0.301 4.257 3.960 -0.007 0.000 0.289 37 G HA3 0.301 4.254 3.960 -0.013 0.000 0.289 37 G C -2.607 172.275 174.900 -0.029 0.000 1.463 37 G CA -0.232 44.861 45.100 -0.013 0.000 1.019 37 G HN -0.141 8.033 8.290 -0.004 0.114 0.536 38 G N 0.117 108.900 108.800 -0.029 0.000 2.655 38 G HA2 0.077 4.015 3.960 -0.036 0.000 0.296 38 G HA3 0.077 4.149 3.960 -0.061 -0.149 0.296 38 G C -2.217 172.666 174.900 -0.028 0.000 1.485 38 G CA 0.459 45.535 45.100 -0.040 0.000 0.869 38 G HN -0.442 7.837 8.290 -0.018 0.000 0.540 39 K N 2.825 123.210 120.400 -0.025 0.000 2.562 39 K HA 0.406 4.717 4.320 -0.015 0.000 0.206 39 K C -1.666 174.923 176.600 -0.018 0.000 1.033 39 K CA -2.450 53.827 56.287 -0.017 0.000 1.029 39 K CB 0.470 32.963 32.500 -0.012 0.000 1.393 39 K HN 0.131 8.365 8.250 -0.027 0.000 0.539 40 P HA 0.035 4.444 4.420 -0.019 0.000 0.275 40 P C -0.431 176.863 177.300 -0.010 0.000 1.270 40 P CA -0.836 62.254 63.100 -0.018 0.000 0.791 40 P CB 0.621 32.309 31.700 -0.021 0.000 1.089 41 S N 0.120 115.815 115.700 -0.008 0.000 2.561 41 S HA -0.217 4.250 4.470 -0.004 0.000 0.294 41 S C 0.632 175.231 174.600 -0.003 0.000 1.294 41 S CA 1.510 59.708 58.200 -0.004 0.000 1.055 41 S CB 0.254 63.452 63.200 -0.003 0.000 0.819 41 S HN 0.020 8.325 8.310 -0.008 0.000 0.503 42 G N 3.258 112.057 108.800 -0.002 0.000 2.428 42 G HA2 0.191 4.151 3.960 -0.000 0.000 0.305 42 G HA3 0.191 4.150 3.960 -0.001 0.000 0.305 42 G C -2.642 172.258 174.900 -0.001 0.000 1.260 42 G CA -0.629 44.470 45.100 -0.001 0.000 0.853 42 G HN -0.277 8.012 8.290 -0.002 0.000 0.480 43 P HA 0.258 4.678 4.420 -0.000 0.000 0.274 43 P C -1.002 176.297 177.300 -0.001 0.000 1.260 43 P CA -0.690 62.410 63.100 -0.000 0.000 0.793 43 P CB 0.676 32.376 31.700 0.000 0.000 1.048 44 S N -0.266 115.434 115.700 -0.001 0.000 2.523 44 S HA 0.137 4.607 4.470 -0.001 0.000 0.275 44 S C -0.399 174.201 174.600 -0.001 0.000 1.281 44 S CA 0.429 58.628 58.200 -0.001 0.000 1.050 44 S CB 0.125 63.324 63.200 -0.001 0.000 0.937 44 S HN 0.041 8.350 8.310 -0.000 0.000 0.492 45 S N 2.106 117.805 115.700 -0.001 0.000 2.732 45 S HA 0.456 4.926 4.470 -0.001 0.000 0.293 45 S C -0.860 173.739 174.600 -0.001 0.000 1.159 45 S CA -0.198 58.001 58.200 -0.001 0.000 0.847 45 S CB 1.416 64.615 63.200 -0.002 0.000 1.169 45 S HN 0.084 8.393 8.310 -0.002 0.000 0.501 46 G N 0.000 108.799 108.800 -0.001 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 46 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 46 G HN 0.000 8.289 8.290 -0.001 0.000 0.925