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 2ysa_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGYTC FRCGKPGHYI KNCPTNGDKN FESGPRIKKS TGIPRSFMME DATA SEQUENCE VKDPN 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 4.064 3.960 0.174 0.000 0.244 1 G C 0.000 174.951 174.900 0.085 0.000 0.946 1 G CA 0.000 45.181 45.100 0.136 0.000 0.502 2 S N 1.362 117.103 115.700 0.067 0.000 2.525 2 S HA 0.285 4.782 4.470 0.045 0.000 0.290 2 S C -0.226 174.402 174.600 0.046 0.000 1.152 2 S CA -0.622 57.606 58.200 0.047 0.000 1.072 2 S CB 1.563 64.782 63.200 0.030 0.000 1.027 2 S HN -0.033 8.319 8.310 0.070 0.000 0.500 3 S N 3.837 119.560 115.700 0.038 0.000 2.566 3 S HA 0.174 4.669 4.470 0.042 0.000 0.324 3 S C -0.323 174.293 174.600 0.025 0.000 1.081 3 S CA -0.499 57.722 58.200 0.035 0.000 1.105 3 S CB 0.922 64.141 63.200 0.033 0.000 0.981 3 S HN 0.206 8.537 8.310 0.034 0.000 0.464 4 G N 6.638 115.451 108.800 0.021 0.000 2.725 4 G HA2 -0.179 3.790 3.960 0.014 0.000 0.100 4 G HA3 -0.179 3.789 3.960 0.013 0.000 0.100 4 G C 0.058 174.960 174.900 0.004 0.000 2.315 4 G CA 0.488 45.596 45.100 0.013 0.000 1.153 4 G HN 0.161 8.466 8.290 0.024 0.000 0.325 5 S N 1.384 117.082 115.700 -0.004 0.000 2.393 5 S HA -0.218 4.242 4.470 -0.018 0.000 0.235 5 S C 0.218 174.805 174.600 -0.022 0.000 1.061 5 S CA 2.099 60.288 58.200 -0.018 0.000 1.129 5 S CB 0.072 63.254 63.200 -0.031 0.000 1.011 5 S HN 0.182 8.491 8.310 -0.001 0.000 0.436 6 S N -1.011 114.676 115.700 -0.021 0.000 2.542 6 S HA 0.174 4.621 4.470 -0.037 0.000 0.293 6 S C 0.865 175.459 174.600 -0.010 0.000 1.089 6 S CA -0.784 57.395 58.200 -0.035 0.000 0.961 6 S CB 2.472 65.632 63.200 -0.067 0.000 1.062 6 S HN -0.437 7.865 8.310 -0.013 0.000 0.483 7 G N 4.355 113.149 108.800 -0.010 0.000 2.491 7 G HA2 -0.224 3.772 3.960 0.061 0.000 0.218 7 G HA3 -0.224 3.779 3.960 0.072 0.000 0.218 7 G C -0.762 174.226 174.900 0.147 0.000 1.180 7 G CA 1.555 46.690 45.100 0.059 0.000 0.774 7 G HN 0.605 8.873 8.290 -0.037 0.000 0.562 8 Y N -3.826 116.476 120.300 0.003 0.000 2.713 8 Y HA 0.291 4.853 4.550 0.020 0.000 0.335 8 Y C -2.319 173.586 175.900 0.008 0.000 1.222 8 Y CA -0.924 57.184 58.100 0.012 0.000 1.061 8 Y CB 1.327 39.794 38.460 0.012 0.000 1.314 8 Y HN -0.644 7.540 8.280 -0.160 0.000 0.453 9 T N 0.791 115.464 114.554 0.198 0.000 2.894 9 T HA 0.191 4.383 4.350 -0.264 0.000 0.309 9 T C -1.764 173.063 174.700 0.213 0.000 1.208 9 T CA -1.939 60.170 62.100 0.015 0.000 1.016 9 T CB 2.525 71.370 68.868 -0.039 0.000 1.192 9 T HN -0.459 8.038 8.240 0.430 0.000 0.491 10 C N 5.237 124.553 119.300 0.026 0.000 2.531 10 C HA -0.134 4.515 4.460 0.209 -0.064 0.401 10 C C 1.275 176.346 174.990 0.135 0.000 1.473 10 C CA 0.725 59.781 59.018 0.062 0.000 1.472 10 C CB -0.005 27.605 27.740 -0.216 0.000 2.429 10 C HN 0.599 8.718 8.230 -0.185 0.000 0.620 11 F N 8.260 128.257 119.950 0.079 0.000 2.802 11 F HA -0.121 4.440 4.527 0.057 0.000 0.300 11 F C -0.157 175.681 175.800 0.063 0.000 1.168 11 F CA 1.332 59.370 58.000 0.064 0.000 1.433 11 F CB 0.197 39.231 39.000 0.057 0.000 1.115 11 F HN 0.408 8.929 8.300 0.369 0.000 0.582 12 R N -0.338 120.241 120.500 0.131 0.000 2.046 12 R HA -0.091 4.313 4.340 0.106 0.000 0.223 12 R C 0.918 177.235 176.300 0.028 0.000 1.179 12 R CA 2.921 59.071 56.100 0.084 0.000 0.952 12 R CB 0.673 31.030 30.300 0.095 0.000 0.843 12 R HN -0.389 7.890 8.270 0.168 0.091 0.439 13 C N -6.478 112.857 119.300 0.059 0.000 2.611 13 C HA 0.220 4.750 4.460 0.115 0.000 0.282 13 C C -0.383 174.621 174.990 0.024 0.000 1.321 13 C CA -1.406 57.661 59.018 0.082 0.000 1.747 13 C CB 2.046 29.861 27.740 0.125 0.000 2.124 13 C HN -0.628 7.657 8.230 0.093 0.000 0.531 14 G N 0.897 109.691 108.800 -0.009 0.000 2.215 14 G HA2 -0.366 3.697 3.960 -0.056 0.000 0.198 14 G HA3 -0.366 3.563 3.960 -0.052 0.000 0.198 14 G C -1.484 173.395 174.900 -0.035 0.000 1.047 14 G CA 0.203 45.278 45.100 -0.042 0.000 0.747 14 G HN -0.269 8.027 8.290 0.009 0.000 0.495 15 K N -0.192 120.173 120.400 -0.060 0.000 2.397 15 K HA 0.470 4.761 4.320 -0.048 0.000 0.253 15 K C -2.169 174.274 176.600 -0.262 0.000 0.932 15 K CA -3.364 52.880 56.287 -0.072 0.000 0.795 15 K CB 2.423 34.982 32.500 0.098 0.000 1.159 15 K HN -0.695 7.508 8.250 -0.077 0.000 0.424 16 P HA 0.042 4.269 4.420 -0.323 0.000 0.282 16 P C 0.407 177.598 177.300 -0.182 0.000 1.286 16 P CA -0.139 62.819 63.100 -0.237 0.000 0.777 16 P CB 0.955 32.555 31.700 -0.167 0.000 1.184 17 G N -2.225 106.481 108.800 -0.157 0.000 2.363 17 G HA2 -0.363 3.584 3.960 -0.020 0.000 0.238 17 G HA3 -0.363 3.625 3.960 0.047 0.000 0.238 17 G C -0.938 174.023 174.900 0.103 0.000 1.062 17 G CA 0.341 45.434 45.100 -0.011 0.000 0.629 17 G HN 0.439 8.584 8.290 -0.242 0.000 0.514 18 H N -1.798 117.298 119.070 0.044 0.000 2.949 18 H HA 0.236 4.902 4.556 0.184 0.000 0.356 18 H C -3.018 172.477 175.328 0.278 0.000 1.212 18 H CA -1.925 54.173 56.048 0.085 0.000 1.136 18 H CB 1.719 31.420 29.762 -0.102 0.000 1.869 18 H HN -0.819 7.163 8.280 -0.304 0.116 0.556 19 Y N -5.699 114.789 120.300 0.313 0.000 2.496 19 Y HA 0.404 5.176 4.550 0.370 0.000 0.331 19 Y C 0.770 176.816 175.900 0.243 0.000 1.140 19 Y CA -3.177 55.092 58.100 0.282 0.000 1.166 19 Y CB 1.426 39.979 38.460 0.155 0.000 1.249 19 Y HN 0.031 8.011 8.280 -0.501 0.000 0.479 20 I N 1.876 122.618 120.570 0.287 0.000 2.290 20 I HA -0.511 3.774 4.170 0.192 0.000 0.253 20 I C 0.956 177.149 176.117 0.127 0.000 1.112 20 I CA 3.064 64.483 61.300 0.199 0.000 1.377 20 I CB 0.157 38.279 38.000 0.203 0.000 1.060 20 I HN 0.515 8.913 8.210 0.314 0.000 0.428 21 K N -1.675 118.828 120.400 0.172 0.000 2.155 21 K HA -0.204 4.165 4.320 0.081 0.000 0.203 21 K C 0.491 177.058 176.600 -0.056 0.000 1.052 21 K CA 2.214 58.575 56.287 0.124 0.000 0.948 21 K CB -0.420 32.250 32.500 0.284 0.000 0.728 21 K HN 0.034 8.440 8.250 0.302 0.025 0.448 22 N N -1.852 116.623 118.700 -0.376 0.000 2.251 22 N HA -0.018 4.530 4.740 -0.320 0.000 0.217 22 N C -0.937 174.377 175.510 -0.326 0.000 1.124 22 N CA -0.669 52.058 53.050 -0.539 0.000 0.843 22 N CB 0.990 38.712 38.487 -1.275 0.000 1.024 22 N HN -0.233 7.736 8.380 -0.447 0.143 0.501 23 C N 1.847 121.064 119.300 -0.139 0.000 2.653 23 C HA 0.346 4.554 4.460 -0.419 0.000 0.421 23 C C 0.209 175.025 174.990 -0.289 0.000 1.334 23 C CA -2.676 56.240 59.018 -0.170 0.000 1.885 23 C CB -0.085 27.675 27.740 0.035 0.000 2.645 23 C HN -0.292 7.697 8.230 -0.076 0.195 0.601 24 P HA -0.172 4.103 4.420 -0.243 0.000 0.215 24 P C 1.050 178.192 177.300 -0.265 0.000 1.157 24 P CA 1.971 64.894 63.100 -0.294 0.000 0.859 24 P CB 0.483 32.004 31.700 -0.298 0.000 0.786 25 T N -4.706 109.651 114.554 -0.328 0.000 2.792 25 T HA -0.519 3.558 4.350 -0.456 0.000 0.268 25 T C 1.592 176.001 174.700 -0.486 0.000 1.059 25 T CA 3.189 64.968 62.100 -0.536 0.000 1.136 25 T CB -0.923 67.406 68.868 -0.898 0.000 0.846 25 T HN -0.099 7.955 8.240 -0.309 0.000 0.489 26 N N 2.083 120.595 118.700 -0.313 0.000 2.060 26 N HA -0.290 4.328 4.740 -0.202 0.000 0.195 26 N C 2.100 177.519 175.510 -0.152 0.000 1.028 26 N CA 2.685 55.613 53.050 -0.202 0.000 0.861 26 N CB -0.252 38.156 38.487 -0.133 0.000 1.029 26 N HN -0.591 7.578 8.380 -0.279 0.043 0.428 27 G N -1.695 107.022 108.800 -0.137 0.000 3.709 27 G HA2 0.016 3.938 3.960 -0.063 0.000 0.272 27 G HA3 0.016 3.929 3.960 -0.077 0.000 0.272 27 G C -1.420 173.437 174.900 -0.071 0.000 1.259 27 G CA -0.123 44.925 45.100 -0.086 0.000 1.512 27 G HN -0.153 8.044 8.290 -0.158 -0.001 0.625 28 D N -0.383 119.971 120.400 -0.077 0.000 2.753 28 D HA 0.184 4.834 4.640 0.017 0.000 0.224 28 D C -0.994 175.372 176.300 0.110 0.000 1.213 28 D CA -1.070 52.931 54.000 0.001 0.000 0.833 28 D CB 3.800 44.593 40.800 -0.011 0.000 1.607 28 D HN -0.705 7.505 8.370 -0.117 0.091 0.463 29 K N -0.588 119.903 120.400 0.151 0.000 2.121 29 K HA -0.027 4.406 4.320 0.189 0.000 0.203 29 K C 0.010 176.752 176.600 0.236 0.000 1.041 29 K CA 0.725 57.118 56.287 0.176 0.000 0.969 29 K CB 0.612 33.165 32.500 0.088 0.000 0.799 29 K HN 0.134 8.449 8.250 0.109 0.000 0.456 30 N N 0.249 119.056 118.700 0.178 0.000 2.511 30 N HA 0.038 4.747 4.740 -0.051 0.000 0.249 30 N C -1.389 174.213 175.510 0.153 0.000 0.971 30 N CA -0.295 52.797 53.050 0.070 0.000 0.938 30 N CB 0.183 38.678 38.487 0.013 0.000 1.131 30 N HN -0.430 8.038 8.380 0.146 0.000 0.505 31 F N 3.887 123.831 119.950 -0.009 0.000 2.664 31 F HA 0.371 4.891 4.527 -0.012 0.000 0.329 31 F C -0.328 175.466 175.800 -0.009 0.000 1.090 31 F CA -2.192 55.802 58.000 -0.010 0.000 0.978 31 F CB 0.892 39.885 39.000 -0.011 0.000 1.378 31 F HN -0.219 7.740 8.300 -0.569 0.000 0.495 32 E N 0.005 120.286 120.200 0.135 0.000 2.397 32 E HA -0.076 4.246 4.350 -0.046 0.000 0.254 32 E C -0.807 175.807 176.600 0.023 0.000 1.231 32 E CA -0.431 55.987 56.400 0.031 0.000 0.954 32 E CB 0.677 30.416 29.700 0.064 0.000 1.024 32 E HN 0.116 8.623 8.360 0.246 0.000 0.481 33 S N -0.410 115.283 115.700 -0.012 0.000 2.526 33 S HA 0.160 4.652 4.470 0.037 0.000 0.293 33 S C -0.045 174.561 174.600 0.011 0.000 1.092 33 S CA -0.564 57.631 58.200 -0.009 0.000 0.980 33 S CB 2.089 65.248 63.200 -0.068 0.000 1.048 33 S HN 0.025 8.324 8.310 -0.019 0.000 0.483 34 G N 3.045 111.855 108.800 0.016 0.000 2.546 34 G HA2 -0.268 3.833 3.960 -0.012 0.000 0.346 34 G HA3 -0.268 3.681 3.960 -0.018 0.000 0.346 34 G C -0.904 174.000 174.900 0.006 0.000 1.334 34 G CA -0.331 44.767 45.100 -0.003 0.000 0.925 34 G HN 0.048 8.355 8.290 0.029 0.000 0.537 35 P HA -0.016 4.405 4.420 0.002 0.000 0.215 35 P C -0.459 176.840 177.300 -0.002 0.000 1.157 35 P CA 1.186 64.284 63.100 -0.004 0.000 0.859 35 P CB 0.690 32.382 31.700 -0.013 0.000 0.786 36 R N -4.616 115.880 120.500 -0.006 0.000 2.781 36 R HA 0.322 4.660 4.340 -0.004 0.000 0.268 36 R C -0.604 175.689 176.300 -0.011 0.000 1.047 36 R CA -1.102 54.994 56.100 -0.006 0.000 0.925 36 R CB 2.040 32.337 30.300 -0.006 0.000 1.246 36 R HN -0.501 7.763 8.270 -0.009 0.000 0.456 37 I N 0.185 120.748 120.570 -0.011 0.000 2.546 37 I HA -0.159 3.999 4.170 -0.019 0.000 0.255 37 I C -0.313 175.796 176.117 -0.012 0.000 1.163 37 I CA 1.162 62.453 61.300 -0.015 0.000 1.457 37 I CB 0.489 38.480 38.000 -0.015 0.000 1.092 37 I HN 0.271 8.475 8.210 -0.009 0.000 0.434 38 K N 0.558 120.953 120.400 -0.008 0.000 2.297 38 K HA 0.076 4.393 4.320 -0.005 0.000 0.286 38 K C -0.109 176.487 176.600 -0.005 0.000 1.053 38 K CA -0.487 55.797 56.287 -0.005 0.000 0.940 38 K CB -0.302 32.196 32.500 -0.002 0.000 1.019 38 K HN -0.311 7.905 8.250 -0.008 0.029 0.475 39 K N 3.240 123.637 120.400 -0.004 0.000 2.190 39 K HA -0.048 4.269 4.320 -0.006 0.000 0.202 39 K C -0.464 176.138 176.600 0.003 0.000 1.045 39 K CA 1.107 57.392 56.287 -0.003 0.000 0.976 39 K CB 0.696 33.193 32.500 -0.004 0.000 0.849 39 K HN 0.443 8.691 8.250 -0.004 0.000 0.468 40 S N -2.995 112.708 115.700 0.005 0.000 2.615 40 S HA 0.123 4.602 4.470 0.015 0.000 0.269 40 S C -0.019 174.588 174.600 0.011 0.000 1.161 40 S CA -0.553 57.653 58.200 0.011 0.000 0.817 40 S CB 2.184 65.392 63.200 0.013 0.000 1.131 40 S HN -0.552 7.760 8.310 0.003 0.000 0.467 41 T N -3.348 111.215 114.554 0.015 0.000 2.925 41 T HA 0.091 4.448 4.350 0.011 0.000 0.245 41 T C 1.036 175.743 174.700 0.011 0.000 1.025 41 T CA 0.379 62.487 62.100 0.014 0.000 1.149 41 T CB 0.620 69.499 68.868 0.018 0.000 0.866 41 T HN 0.209 8.461 8.240 0.020 0.000 0.437 42 G N 2.798 111.605 108.800 0.013 0.000 4.275 42 G HA2 0.016 3.982 3.960 0.009 0.000 0.226 42 G HA3 0.016 3.981 3.960 0.008 0.000 0.226 42 G C -1.414 173.492 174.900 0.011 0.000 1.391 42 G CA -0.201 44.905 45.100 0.010 0.000 1.225 42 G HN -0.015 8.285 8.290 0.017 0.000 0.627 43 I N -2.943 117.636 120.570 0.015 0.000 2.730 43 I HA 0.526 4.701 4.170 0.009 0.000 0.298 43 I C -1.631 174.497 176.117 0.018 0.000 1.089 43 I CA -3.717 57.592 61.300 0.014 0.000 1.041 43 I CB 1.923 39.933 38.000 0.017 0.000 1.235 43 I HN -0.661 7.559 8.210 0.018 0.000 0.423 44 P HA -0.028 4.402 4.420 0.016 0.000 0.214 44 P C -1.163 176.151 177.300 0.024 0.000 1.162 44 P CA 1.038 64.148 63.100 0.016 0.000 0.874 44 P CB 0.361 32.067 31.700 0.011 0.000 0.784 45 R N -2.578 117.936 120.500 0.023 0.000 2.523 45 R HA 0.175 4.547 4.340 0.052 0.000 0.278 45 R C -1.479 174.837 176.300 0.027 0.000 1.150 45 R CA -0.643 55.478 56.100 0.036 0.000 0.987 45 R CB 0.254 30.573 30.300 0.032 0.000 1.232 45 R HN -0.628 7.651 8.270 0.015 0.000 0.424 46 S N 2.904 118.642 115.700 0.063 0.000 2.384 46 S HA -0.016 4.424 4.470 -0.049 0.000 0.217 46 S C 1.019 175.572 174.600 -0.079 0.000 1.041 46 S CA 1.321 59.529 58.200 0.013 0.000 0.948 46 S CB 0.324 63.597 63.200 0.122 0.000 0.872 46 S HN 0.460 8.834 8.310 0.106 0.000 0.512 47 F N -1.429 118.523 119.950 0.003 0.000 2.437 47 F HA 0.062 4.591 4.527 0.003 0.000 0.288 47 F C 0.064 175.866 175.800 0.004 0.000 1.085 47 F CA 1.005 59.007 58.000 0.003 0.000 1.430 47 F CB 0.323 39.325 39.000 0.003 0.000 1.120 47 F HN -0.502 8.037 8.300 0.398 0.000 0.556 48 M N -2.770 116.944 119.600 0.191 0.000 2.327 48 M HA -0.320 4.225 4.480 0.108 0.000 0.258 48 M C 0.057 176.397 176.300 0.066 0.000 1.079 48 M CA 1.168 56.532 55.300 0.107 0.000 1.056 48 M CB -0.176 32.471 32.600 0.078 0.000 1.387 48 M HN -0.378 8.042 8.290 0.216 0.000 0.423 49 M N 0.608 120.234 119.600 0.043 0.000 2.193 49 M HA -0.077 4.413 4.480 0.016 0.000 0.342 49 M C -0.471 175.833 176.300 0.005 0.000 1.413 49 M CA 0.423 55.730 55.300 0.012 0.000 1.191 49 M CB 0.186 32.778 32.600 -0.014 0.000 1.633 49 M HN -0.594 7.660 8.290 0.047 0.064 0.458 50 E N 6.285 126.494 120.200 0.015 0.000 2.501 50 E HA 0.093 4.449 4.350 0.010 0.000 0.200 50 E C -0.820 175.783 176.600 0.004 0.000 1.016 50 E CA -1.146 55.262 56.400 0.014 0.000 0.921 50 E CB -0.473 29.243 29.700 0.026 0.000 1.034 50 E HN 0.135 8.506 8.360 0.018 0.000 0.468 51 V N -1.217 118.696 119.914 -0.001 0.000 2.655 51 V HA -0.020 4.101 4.120 0.000 0.000 0.300 51 V C -0.511 175.578 176.094 -0.008 0.000 1.044 51 V CA 0.280 62.578 62.300 -0.003 0.000 1.095 51 V CB 0.175 31.996 31.823 -0.004 0.000 0.952 51 V HN -0.551 7.565 8.190 -0.002 0.073 0.485 52 K N 5.335 125.731 120.400 -0.006 0.000 2.422 52 K HA 0.196 4.508 4.320 -0.012 0.000 0.251 52 K C -1.254 175.342 176.600 -0.006 0.000 0.933 52 K CA -0.653 55.629 56.287 -0.008 0.000 0.798 52 K CB 1.846 34.342 32.500 -0.006 0.000 1.238 52 K HN -0.057 8.192 8.250 -0.003 0.000 0.428 53 D N 3.432 123.827 120.400 -0.008 0.000 2.696 53 D HA 0.298 4.935 4.640 -0.005 0.000 0.251 53 D C -0.962 175.334 176.300 -0.006 0.000 1.188 53 D CA -1.829 52.167 54.000 -0.007 0.000 0.876 53 D CB 0.789 41.584 40.800 -0.007 0.000 1.334 53 D HN 0.051 8.415 8.370 -0.010 0.000 0.540 54 P HA 0.015 4.432 4.420 -0.005 0.000 0.226 54 P C -0.743 176.554 177.300 -0.005 0.000 1.153 54 P CA 0.590 63.687 63.100 -0.004 0.000 0.777 54 P CB 0.449 32.147 31.700 -0.003 0.000 0.794 55 N N 0.000 118.697 118.700 -0.005 0.000 1.763 55 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 55 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 55 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 55 N HN 0.000 8.430 8.380 -0.005 -0.053 0.667