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 2ytd_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSGE KPYKCSECGK AFHRHTHLNE HRRIHTGYRP 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 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.959 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 45.099 45.100 -0.001 0.000 0.502 2 S N 0.909 116.609 115.700 -0.001 0.000 2.690 2 S HA 0.304 4.773 4.470 -0.001 0.000 0.291 2 S C -1.126 173.473 174.600 -0.002 0.000 1.138 2 S CA -0.586 57.613 58.200 -0.002 0.000 1.013 2 S CB 1.017 64.216 63.200 -0.002 0.000 1.053 2 S HN -0.037 8.272 8.310 -0.001 0.000 0.539 3 S N 0.854 116.553 115.700 -0.002 0.000 2.541 3 S HA 0.299 4.768 4.470 -0.002 0.000 0.280 3 S C -0.089 174.509 174.600 -0.003 0.000 1.112 3 S CA -0.454 57.745 58.200 -0.002 0.000 0.925 3 S CB 1.411 64.610 63.200 -0.002 0.000 1.067 3 S HN 0.049 8.358 8.310 -0.002 0.000 0.479 4 G N 2.375 111.173 108.800 -0.003 0.000 2.458 4 G HA2 -0.079 3.879 3.960 -0.004 0.000 0.066 4 G HA3 -0.079 3.879 3.960 -0.004 0.000 0.066 4 G C -1.327 173.571 174.900 -0.004 0.000 0.986 4 G CA 0.070 45.167 45.100 -0.004 0.000 1.131 4 G HN 0.209 8.497 8.290 -0.003 0.000 0.453 5 S N -0.253 115.444 115.700 -0.005 0.000 3.368 5 S HA -0.376 4.091 4.470 -0.006 0.000 0.381 5 S C -1.015 173.582 174.600 -0.004 0.000 0.975 5 S CA 0.564 58.761 58.200 -0.005 0.000 1.199 5 S CB -0.362 62.835 63.200 -0.005 0.000 0.902 5 S HN -0.018 8.289 8.310 -0.005 0.000 0.472 6 S N 1.160 116.857 115.700 -0.004 0.000 2.438 6 S HA 0.033 4.501 4.470 -0.003 0.000 0.293 6 S C 0.590 175.188 174.600 -0.004 0.000 1.141 6 S CA 0.440 58.638 58.200 -0.004 0.000 1.080 6 S CB 0.485 63.683 63.200 -0.004 0.000 0.978 6 S HN -0.312 7.979 8.310 -0.005 0.015 0.479 7 G N 4.868 113.666 108.800 -0.003 0.000 2.956 7 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.263 7 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.263 7 G C -0.532 174.367 174.900 -0.002 0.000 1.090 7 G CA -0.294 44.804 45.100 -0.002 0.000 1.185 7 G HN 0.341 8.629 8.290 -0.003 0.000 0.566 8 S N 0.721 116.420 115.700 -0.002 0.000 2.558 8 S HA -0.045 4.423 4.470 -0.004 0.000 0.287 8 S C 0.758 175.358 174.600 0.000 0.000 1.321 8 S CA 0.368 58.566 58.200 -0.002 0.000 1.048 8 S CB 0.651 63.849 63.200 -0.003 0.000 0.844 8 S HN -0.104 8.205 8.310 -0.002 0.000 0.512 9 G N 4.776 113.576 108.800 -0.001 0.000 2.881 9 G HA2 -0.136 3.825 3.960 0.003 0.000 0.597 9 G HA3 -0.136 3.829 3.960 0.010 0.000 0.597 9 G C -2.025 172.878 174.900 0.005 0.000 1.188 9 G CA -0.435 44.668 45.100 0.004 0.000 1.218 9 G HN 0.131 8.418 8.290 -0.004 0.000 0.544 10 E N 2.722 122.921 120.200 -0.002 0.000 2.275 10 E HA 0.120 4.473 4.350 0.005 0.000 0.270 10 E C -0.539 176.055 176.600 -0.010 0.000 0.882 10 E CA -0.744 55.654 56.400 -0.003 0.000 0.758 10 E CB 2.392 32.084 29.700 -0.013 0.000 1.195 10 E HN 0.004 8.359 8.360 -0.009 0.000 0.419 11 K N 5.022 125.429 120.400 0.011 0.000 2.600 11 K HA -0.154 4.173 4.320 0.012 0.000 0.280 11 K C -0.660 175.895 176.600 -0.075 0.000 0.971 11 K CA 0.109 56.400 56.287 0.007 0.000 1.053 11 K CB -0.433 32.110 32.500 0.071 0.000 0.856 11 K HN 0.361 8.624 8.250 0.022 0.000 0.495 12 P HA -0.059 4.196 4.420 -0.274 0.000 0.219 12 P C -0.877 176.166 177.300 -0.429 0.000 1.150 12 P CA 1.023 63.877 63.100 -0.410 0.000 0.814 12 P CB 0.675 31.948 31.700 -0.711 0.000 0.787 13 Y N -1.566 118.760 120.300 0.043 0.000 2.341 13 Y HA 0.110 4.707 4.550 0.078 0.000 0.337 13 Y C -1.279 174.689 175.900 0.113 0.000 1.014 13 Y CA -1.133 57.021 58.100 0.090 0.000 1.111 13 Y CB 1.355 39.887 38.460 0.121 0.000 1.194 13 Y HN -0.683 7.527 8.280 -0.086 0.019 0.462 14 K N 3.671 124.210 120.400 0.231 0.000 2.468 14 K HA 0.346 4.859 4.320 0.169 -0.092 0.252 14 K C -2.180 174.523 176.600 0.172 0.000 0.932 14 K CA -1.472 54.912 56.287 0.162 0.000 0.794 14 K CB 3.873 36.415 32.500 0.071 0.000 1.241 14 K HN 0.161 8.542 8.250 0.219 0.000 0.428 15 C N 6.134 125.553 119.300 0.199 0.000 2.624 15 C HA 0.021 4.594 4.460 0.188 0.000 0.397 15 C C -0.336 174.706 174.990 0.088 0.000 1.331 15 C CA 0.144 59.281 59.018 0.198 0.000 1.716 15 C CB -0.370 27.580 27.740 0.349 0.000 2.452 15 C HN 0.516 8.748 8.230 0.188 0.111 0.586 16 S N 6.056 121.777 115.700 0.035 0.000 2.596 16 S HA 0.124 4.601 4.470 0.012 0.000 0.248 16 S C -0.297 174.264 174.600 -0.064 0.000 1.162 16 S CA 0.035 58.234 58.200 -0.002 0.000 1.185 16 S CB -0.763 62.440 63.200 0.004 0.000 0.833 16 S HN 0.542 8.876 8.310 0.039 0.000 0.472 17 E N -0.542 119.588 120.200 -0.117 0.000 2.571 17 E HA 0.140 4.389 4.350 -0.168 0.000 0.204 17 E C 0.074 176.647 176.600 -0.045 0.000 0.851 17 E CA 0.814 57.061 56.400 -0.256 0.000 1.358 17 E CB 1.573 30.703 29.700 -0.949 0.000 1.327 17 E HN 0.124 8.361 8.360 -0.048 0.094 0.665 18 C N -4.188 115.174 119.300 0.103 0.000 2.683 18 C HA 0.485 5.045 4.460 0.167 0.000 0.491 18 C C 0.545 175.602 174.990 0.111 0.000 1.342 18 C CA -0.152 58.987 59.018 0.202 0.000 2.476 18 C CB 2.942 30.908 27.740 0.377 0.000 3.150 18 C HN -0.178 8.115 8.230 0.104 0.000 0.551 19 G N 1.545 110.403 108.800 0.098 0.000 2.192 19 G HA2 -0.226 3.751 3.960 0.027 0.000 0.152 19 G HA3 -0.226 3.749 3.960 0.024 0.000 0.152 19 G C -1.174 173.717 174.900 -0.016 0.000 1.057 19 G CA -0.354 44.766 45.100 0.034 0.000 0.748 19 G HN -0.042 8.334 8.290 0.144 0.000 0.488 20 K N -0.615 119.774 120.400 -0.019 0.000 2.132 20 K HA 0.357 4.527 4.320 -0.250 0.000 0.241 20 K C -1.824 174.605 176.600 -0.285 0.000 1.000 20 K CA -1.276 54.882 56.287 -0.215 0.000 0.911 20 K CB 2.597 34.923 32.500 -0.289 0.000 1.093 20 K HN -0.246 8.051 8.250 0.079 0.000 0.460 21 A N -0.683 121.735 122.820 -0.669 0.000 2.520 21 A HA 0.380 4.610 4.320 -0.151 0.000 0.298 21 A C -1.798 175.288 177.584 -0.831 0.000 1.051 21 A CA -0.494 51.262 52.037 -0.469 0.000 0.690 21 A CB 2.785 21.673 19.000 -0.186 0.000 1.281 21 A HN 0.027 7.641 8.150 -0.893 0.000 0.402 22 F N -1.369 118.650 119.950 0.116 0.000 2.626 22 F HA 0.395 5.016 4.527 0.155 0.000 0.311 22 F C -0.700 175.243 175.800 0.239 0.000 1.088 22 F CA -0.983 57.117 58.000 0.166 0.000 0.949 22 F CB 2.653 41.747 39.000 0.157 0.000 1.322 22 F HN -0.273 8.203 8.300 0.294 0.000 0.461 23 H N 1.669 120.948 119.070 0.348 0.000 2.431 23 H HA 0.002 4.718 4.556 0.268 0.000 0.295 23 H C 0.092 175.598 175.328 0.297 0.000 1.038 23 H CA 2.144 58.356 56.048 0.274 0.000 1.360 23 H CB 1.058 30.924 29.762 0.174 0.000 1.433 23 H HN 0.410 9.010 8.280 0.534 0.000 0.536 24 R N -1.007 119.661 120.500 0.280 0.000 2.215 24 R HA 0.207 4.595 4.340 0.079 0.000 0.337 24 R C 0.330 176.538 176.300 -0.153 0.000 1.010 24 R CA -1.806 54.306 56.100 0.019 0.000 0.871 24 R CB -0.606 29.558 30.300 -0.226 0.000 1.134 24 R HN -0.097 8.385 8.270 0.352 0.000 0.477 25 H N 7.259 125.999 119.070 -0.549 0.000 2.368 25 H HA -0.442 3.519 4.556 -0.991 0.000 0.292 25 H C 0.780 175.848 175.328 -0.434 0.000 1.117 25 H CA 4.674 60.192 56.048 -0.884 0.000 1.231 25 H CB 0.100 29.133 29.762 -1.215 0.000 1.359 25 H HN 0.679 8.760 8.280 -0.332 0.000 0.490 26 T N -0.054 114.434 114.554 -0.110 0.000 2.565 26 T HA -0.455 3.924 4.350 0.048 0.000 0.265 26 T C 2.298 176.885 174.700 -0.188 0.000 1.082 26 T CA 4.931 66.972 62.100 -0.098 0.000 1.173 26 T CB -0.898 67.891 68.868 -0.132 0.000 0.864 26 T HN 0.293 8.466 8.240 -0.093 0.012 0.425 27 H N 1.608 120.543 119.070 -0.225 0.000 2.265 27 H HA -0.385 4.022 4.556 -0.248 0.000 0.295 27 H C 2.312 177.229 175.328 -0.686 0.000 1.084 27 H CA 2.115 57.952 56.048 -0.352 0.000 1.261 27 H CB -0.126 29.486 29.762 -0.251 0.000 1.360 27 H HN -0.557 7.482 8.280 -0.401 0.000 0.487 28 L N -1.290 119.469 121.223 -0.773 0.000 2.010 28 L HA -0.481 2.836 4.340 -1.705 0.000 0.219 28 L C 1.172 177.775 176.870 -0.445 0.000 1.077 28 L CA 3.679 57.999 54.840 -0.866 0.000 0.773 28 L CB -0.375 41.459 42.059 -0.376 0.000 0.892 28 L HN -0.632 7.284 8.230 -0.523 0.000 0.436 29 N N -2.001 116.421 118.700 -0.462 0.000 2.069 29 N HA -0.436 4.157 4.740 -0.246 0.000 0.191 29 N C 2.158 177.566 175.510 -0.170 0.000 1.031 29 N CA 3.242 56.114 53.050 -0.297 0.000 0.852 29 N CB -0.357 37.961 38.487 -0.283 0.000 1.018 29 N HN -0.143 7.861 8.380 -0.627 0.000 0.423 30 E N -1.250 118.853 120.200 -0.162 0.000 2.160 30 E HA -0.387 3.912 4.350 -0.086 0.000 0.195 30 E C 1.723 178.267 176.600 -0.094 0.000 0.991 30 E CA 2.562 58.899 56.400 -0.106 0.000 0.810 30 E CB 0.016 29.669 29.700 -0.078 0.000 0.742 30 E HN -0.415 7.762 8.360 -0.194 0.066 0.466 31 H N -0.394 118.546 119.070 -0.216 0.000 2.284 31 H HA -0.110 4.380 4.556 -0.110 0.000 0.304 31 H C 2.107 177.418 175.328 -0.027 0.000 1.069 31 H CA 2.855 58.824 56.048 -0.132 0.000 1.327 31 H CB 0.398 30.067 29.762 -0.154 0.000 1.387 31 H HN -0.379 7.670 8.280 -0.154 0.139 0.498 32 R N -0.724 119.627 120.500 -0.248 0.000 2.174 32 R HA -0.482 3.777 4.340 -0.135 0.000 0.253 32 R C 2.427 178.649 176.300 -0.131 0.000 1.165 32 R CA 4.030 60.033 56.100 -0.163 0.000 0.984 32 R CB -0.610 29.667 30.300 -0.037 0.000 0.873 32 R HN -0.135 8.098 8.270 -0.061 0.000 0.456 33 R N -1.567 118.860 120.500 -0.121 0.000 2.140 33 R HA -0.327 4.018 4.340 0.009 0.000 0.250 33 R C 2.444 178.713 176.300 -0.052 0.000 1.150 33 R CA 3.133 59.199 56.100 -0.057 0.000 0.966 33 R CB -0.280 29.964 30.300 -0.094 0.000 0.869 33 R HN -0.690 7.465 8.270 -0.129 0.038 0.445 34 I N -6.051 114.415 120.570 -0.172 0.000 2.546 34 I HA -0.197 3.930 4.170 -0.071 0.000 0.255 34 I C 1.476 177.492 176.117 -0.167 0.000 1.163 34 I CA 2.686 63.884 61.300 -0.170 0.000 1.457 34 I CB -0.314 37.543 38.000 -0.239 0.000 1.092 34 I HN -0.006 7.938 8.210 -0.258 0.111 0.434 35 H N -0.468 118.504 119.070 -0.163 0.000 2.428 35 H HA -0.064 4.453 4.556 -0.066 0.000 0.296 35 H C 1.802 177.106 175.328 -0.040 0.000 1.062 35 H CA 2.786 58.774 56.048 -0.100 0.000 1.350 35 H CB -0.185 29.499 29.762 -0.130 0.000 1.403 35 H HN 0.031 8.020 8.280 -0.221 0.159 0.533 36 T N 0.600 115.206 114.554 0.087 0.000 3.473 36 T HA 0.006 4.392 4.350 0.060 0.000 0.247 36 T C -0.590 174.145 174.700 0.058 0.000 1.010 36 T CA -0.816 61.323 62.100 0.065 0.000 0.940 36 T CB -0.544 68.356 68.868 0.054 0.000 1.068 36 T HN -0.486 7.676 8.240 0.060 0.115 0.604 37 G N 0.934 109.769 108.800 0.057 0.000 2.193 37 G HA2 -0.362 3.627 3.960 0.050 0.000 0.232 37 G HA3 -0.362 3.616 3.960 0.030 0.000 0.232 37 G C -0.836 174.101 174.900 0.062 0.000 0.628 37 G CA 0.659 45.789 45.100 0.049 0.000 1.056 37 G HN -0.887 7.310 8.290 0.059 0.128 0.328 38 Y N 4.850 125.134 120.300 -0.027 0.000 2.650 38 Y HA -0.027 4.511 4.550 -0.020 0.000 0.343 38 Y C -0.350 175.539 175.900 -0.019 0.000 1.078 38 Y CA 0.108 58.194 58.100 -0.024 0.000 1.356 38 Y CB -0.600 37.841 38.460 -0.032 0.000 1.204 38 Y HN 0.238 8.627 8.280 0.182 0.000 0.508 39 R N 7.527 127.924 120.500 -0.172 0.000 2.589 39 R HA 0.451 4.789 4.340 -0.004 0.000 0.293 39 R C -1.264 174.914 176.300 -0.204 0.000 0.963 39 R CA -2.900 53.136 56.100 -0.106 0.000 0.905 39 R CB 0.275 30.537 30.300 -0.063 0.000 1.144 39 R HN -0.235 7.890 8.270 -0.242 0.000 0.459 40 P HA -0.057 4.290 4.420 -0.122 0.000 0.215 40 P C -0.157 177.095 177.300 -0.080 0.000 1.157 40 P CA 0.682 63.732 63.100 -0.083 0.000 0.859 40 P CB 0.350 32.044 31.700 -0.009 0.000 0.786 41 S N 1.510 117.177 115.700 -0.055 0.000 2.528 41 S HA 0.024 4.469 4.470 -0.041 0.000 0.277 41 S C 0.462 175.028 174.600 -0.057 0.000 1.297 41 S CA 0.297 58.470 58.200 -0.045 0.000 1.052 41 S CB 0.636 63.819 63.200 -0.028 0.000 0.917 41 S HN -0.465 7.820 8.310 -0.042 0.000 0.492 42 G N 3.704 112.472 108.800 -0.053 0.000 2.671 42 G HA2 0.439 4.361 3.960 -0.063 0.000 0.275 42 G HA3 0.439 4.366 3.960 -0.054 0.000 0.275 42 G C -1.549 173.330 174.900 -0.036 0.000 1.368 42 G CA -1.362 43.707 45.100 -0.053 0.000 1.044 42 G HN 0.235 8.498 8.290 -0.045 0.000 0.543 43 P HA -0.004 4.403 4.420 -0.021 0.000 0.226 43 P C -0.643 176.645 177.300 -0.019 0.000 1.153 43 P CA 0.609 63.695 63.100 -0.023 0.000 0.777 43 P CB 0.608 32.295 31.700 -0.022 0.000 0.794 44 S N -1.929 113.758 115.700 -0.021 0.000 2.667 44 S HA 0.234 4.695 4.470 -0.015 0.000 0.292 44 S C -1.749 172.841 174.600 -0.018 0.000 1.126 44 S CA -0.589 57.601 58.200 -0.017 0.000 0.881 44 S CB 1.778 64.968 63.200 -0.016 0.000 1.132 44 S HN -0.638 7.608 8.310 -0.025 0.049 0.492 45 S N 0.944 116.636 115.700 -0.014 0.000 2.530 45 S HA 0.307 4.768 4.470 -0.015 0.000 0.322 45 S C -1.157 173.436 174.600 -0.011 0.000 1.085 45 S CA -0.453 57.739 58.200 -0.013 0.000 1.096 45 S CB 0.099 63.293 63.200 -0.011 0.000 0.988 45 S HN 0.090 8.392 8.310 -0.012 0.000 0.466 46 G N 0.000 108.793 108.800 -0.012 0.000 5.446 46 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 46 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 46 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 46 G HN 0.000 8.282 8.290 -0.014 0.000 0.925