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 2oon_1_A DATA FIRST_RESID 1 DATA SEQUENCE YPAKPEAPGE DASAEELSRY YASLRHYLNL VTRQRY 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 Y HA 0.000 4.532 4.550 -0.030 0.000 0.201 1 Y C 0.000 175.864 175.900 -0.060 0.000 1.272 1 Y CA 0.000 58.080 58.100 -0.034 0.000 1.940 1 Y CB 0.000 38.448 38.460 -0.020 0.000 1.050 2 P HA 0.013 4.380 4.420 -0.088 0.000 0.274 2 P C -0.906 176.415 177.300 0.034 0.000 1.256 2 P CA -0.586 62.528 63.100 0.023 0.000 0.795 2 P CB 0.307 32.038 31.700 0.051 0.000 1.038 3 A N -0.963 121.867 122.820 0.016 0.000 1.726 3 A HA -0.281 4.161 4.320 0.204 0.000 0.224 3 A C -0.917 176.690 177.584 0.038 0.000 1.317 3 A CA 0.259 52.352 52.037 0.092 0.000 0.685 3 A CB -0.559 18.505 19.000 0.106 0.000 1.175 3 A HN -0.073 8.048 8.150 -0.048 0.000 0.230 4 K N -0.913 119.491 120.400 0.005 0.000 5.728 4 K HA -0.286 3.989 4.320 -0.075 0.000 0.427 4 K C -1.866 174.728 176.600 -0.011 0.000 1.056 4 K CA -0.050 56.218 56.287 -0.032 0.000 1.274 4 K CB -0.654 31.835 32.500 -0.019 0.000 1.831 4 K HN 0.140 8.395 8.250 0.009 0.000 0.384 5 P HA -0.046 4.520 4.420 0.100 -0.086 0.272 5 P C -1.307 176.108 177.300 0.191 0.000 1.240 5 P CA 0.290 63.450 63.100 0.101 0.000 0.791 5 P CB 1.151 32.895 31.700 0.074 0.000 0.978 6 E N -1.576 118.698 120.200 0.123 0.000 2.334 6 E HA 0.088 4.393 4.350 -0.074 0.000 0.280 6 E C -1.338 175.255 176.600 -0.012 0.000 0.899 6 E CA -0.789 55.618 56.400 0.011 0.000 0.813 6 E CB 1.187 30.887 29.700 -0.000 0.000 1.318 6 E HN -0.188 8.250 8.360 0.129 0.000 0.399 7 A N 4.632 127.389 122.820 -0.104 0.000 3.005 7 A HA 0.233 4.524 4.320 -0.050 0.000 0.308 7 A C -2.633 174.867 177.584 -0.141 0.000 1.173 7 A CA -1.057 50.929 52.037 -0.084 0.000 0.796 7 A CB -0.011 18.964 19.000 -0.042 0.000 1.325 7 A HN 0.086 8.092 8.150 -0.241 0.000 0.467 8 P HA 0.185 4.503 4.420 -0.169 0.000 0.276 8 P C -0.748 176.504 177.300 -0.080 0.000 1.230 8 P CA -0.365 62.662 63.100 -0.121 0.000 0.776 8 P CB 1.032 32.678 31.700 -0.090 0.000 0.888 9 G N 1.907 110.662 108.800 -0.075 0.000 3.234 9 G HA2 0.018 3.953 3.960 -0.041 0.000 0.159 9 G HA3 0.018 3.950 3.960 -0.046 0.000 0.159 9 G C -0.694 174.183 174.900 -0.039 0.000 1.175 9 G CA 0.164 45.234 45.100 -0.049 0.000 0.900 9 G HN -0.136 8.098 8.290 -0.093 0.000 0.621 10 E N -0.633 119.549 120.200 -0.029 0.000 2.496 10 E HA 0.134 4.471 4.350 -0.022 0.000 0.200 10 E C -0.858 175.730 176.600 -0.019 0.000 1.016 10 E CA 0.558 56.945 56.400 -0.021 0.000 0.962 10 E CB 0.008 29.698 29.700 -0.016 0.000 1.071 10 E HN 0.062 8.405 8.360 -0.027 0.000 0.457 11 D N -1.532 118.853 120.400 -0.024 0.000 3.220 11 D HA 0.022 4.654 4.640 -0.012 0.000 0.309 11 D C -1.810 174.476 176.300 -0.024 0.000 1.276 11 D CA 0.394 54.384 54.000 -0.017 0.000 0.736 11 D CB -0.362 40.432 40.800 -0.010 0.000 1.304 11 D HN -0.292 7.977 8.370 -0.034 0.081 0.582 12 A N -0.465 122.336 122.820 -0.031 0.000 2.457 12 A HA 0.395 4.695 4.320 -0.033 0.000 0.283 12 A C -1.083 176.488 177.584 -0.021 0.000 1.166 12 A CA -0.417 51.596 52.037 -0.040 0.000 0.740 12 A CB 1.271 20.221 19.000 -0.083 0.000 1.181 12 A HN -0.244 7.890 8.150 -0.027 0.000 0.446 13 S N 2.308 118.005 115.700 -0.005 0.000 2.738 13 S HA 0.227 4.697 4.470 0.000 0.000 0.284 13 S C 1.363 175.971 174.600 0.014 0.000 1.146 13 S CA -1.632 56.571 58.200 0.004 0.000 0.997 13 S CB 1.452 64.658 63.200 0.009 0.000 1.081 13 S HN 0.077 8.387 8.310 -0.001 0.000 0.553 14 A N 0.723 123.553 122.820 0.017 0.000 2.225 14 A HA -0.079 4.260 4.320 0.031 0.000 0.215 14 A C 1.442 179.048 177.584 0.037 0.000 1.164 14 A CA 2.307 54.359 52.037 0.025 0.000 0.710 14 A CB -0.261 18.748 19.000 0.016 0.000 0.780 14 A HN 0.430 8.588 8.150 0.012 0.000 0.473 15 E N -1.604 118.618 120.200 0.036 0.000 2.132 15 E HA -0.107 4.270 4.350 0.046 0.000 0.193 15 E C 1.766 178.406 176.600 0.066 0.000 0.951 15 E CA 1.790 58.217 56.400 0.045 0.000 0.843 15 E CB -0.150 29.569 29.700 0.033 0.000 0.807 15 E HN 0.141 8.440 8.360 0.028 0.079 0.467 16 E N -0.601 119.635 120.200 0.059 0.000 2.171 16 E HA -0.322 4.086 4.350 0.097 0.000 0.197 16 E C 2.224 178.897 176.600 0.122 0.000 0.997 16 E CA 3.215 59.663 56.400 0.080 0.000 0.810 16 E CB -0.505 29.220 29.700 0.042 0.000 0.738 16 E HN 0.198 8.583 8.360 0.041 0.000 0.467 17 L N -1.856 119.429 121.223 0.103 0.000 2.017 17 L HA -0.272 4.158 4.340 0.150 0.000 0.208 17 L C 1.624 178.662 176.870 0.280 0.000 1.073 17 L CA 3.200 58.145 54.840 0.175 0.000 0.745 17 L CB -0.270 41.884 42.059 0.158 0.000 0.894 17 L HN -0.443 7.815 8.230 0.070 0.014 0.432 18 S N -0.728 115.087 115.700 0.191 0.000 2.370 18 S HA -0.451 4.146 4.470 0.211 0.000 0.226 18 S C 2.167 176.872 174.600 0.174 0.000 1.033 18 S CA 3.200 61.503 58.200 0.172 0.000 1.011 18 S CB -0.391 62.862 63.200 0.088 0.000 0.852 18 S HN -0.405 7.890 8.310 0.133 0.095 0.457 19 R N 1.415 122.004 120.500 0.149 0.000 2.120 19 R HA -0.323 4.069 4.340 0.087 0.000 0.234 19 R C 1.872 178.257 176.300 0.142 0.000 1.123 19 R CA 2.962 59.137 56.100 0.124 0.000 0.975 19 R CB -0.155 30.210 30.300 0.109 0.000 0.866 19 R HN -0.464 7.888 8.270 0.136 0.000 0.446 20 Y N -2.845 117.481 120.300 0.044 0.000 2.286 20 Y HA -0.293 4.244 4.550 -0.022 0.000 0.293 20 Y C 1.843 177.719 175.900 -0.039 0.000 1.124 20 Y CA 3.442 61.533 58.100 -0.016 0.000 1.178 20 Y CB 0.862 39.287 38.460 -0.058 0.000 1.010 20 Y HN -0.476 7.897 8.280 0.326 0.102 0.536 21 Y N -2.122 118.280 120.300 0.169 0.000 2.337 21 Y HA -0.407 4.211 4.550 0.113 0.000 0.293 21 Y C 1.622 177.556 175.900 0.056 0.000 1.123 21 Y CA 3.387 61.549 58.100 0.103 0.000 1.201 21 Y CB 0.235 38.745 38.460 0.085 0.000 1.011 21 Y HN 0.229 8.635 8.280 0.384 0.105 0.545 22 A N -3.324 119.613 122.820 0.194 0.000 2.238 22 A HA -0.017 4.366 4.320 0.105 0.000 0.208 22 A C 1.025 178.643 177.584 0.057 0.000 1.177 22 A CA 1.869 53.966 52.037 0.100 0.000 0.804 22 A CB -0.987 18.051 19.000 0.063 0.000 0.823 22 A HN 0.190 8.463 8.150 0.205 0.000 0.482 23 S N -1.864 113.861 115.700 0.041 0.000 2.439 23 S HA -0.151 4.367 4.470 0.081 0.000 0.224 23 S C 1.520 176.168 174.600 0.079 0.000 1.029 23 S CA 2.977 61.192 58.200 0.026 0.000 0.946 23 S CB 0.548 63.677 63.200 -0.118 0.000 0.797 23 S HN -0.352 7.801 8.310 0.039 0.180 0.504 24 L N 1.191 122.453 121.223 0.065 0.000 2.012 24 L HA -0.256 4.199 4.340 0.192 0.000 0.210 24 L C 1.139 178.104 176.870 0.158 0.000 1.073 24 L CA 3.381 58.301 54.840 0.134 0.000 0.748 24 L CB -0.600 41.518 42.059 0.098 0.000 0.891 24 L HN -0.729 7.523 8.230 0.036 0.000 0.431 25 R N -3.353 117.221 120.500 0.123 0.000 2.241 25 R HA -0.354 4.034 4.340 0.079 0.000 0.224 25 R C 2.534 178.917 176.300 0.137 0.000 1.101 25 R CA 2.805 58.964 56.100 0.098 0.000 0.995 25 R CB -0.588 29.753 30.300 0.069 0.000 0.870 25 R HN 0.193 8.533 8.270 0.116 0.000 0.463 26 H N 0.797 119.888 119.070 0.035 0.000 2.361 26 H HA -0.078 4.484 4.556 0.010 0.000 0.308 26 H C 1.755 177.098 175.328 0.024 0.000 1.053 26 H CA 2.024 58.086 56.048 0.024 0.000 1.377 26 H CB 1.556 31.332 29.762 0.023 0.000 1.434 26 H HN -0.515 7.706 8.280 0.223 0.193 0.548 27 Y N 1.309 121.618 120.300 0.016 0.000 2.151 27 Y HA -0.469 3.996 4.550 -0.143 0.000 0.284 27 Y C 0.919 176.793 175.900 -0.043 0.000 1.166 27 Y CA 3.386 61.441 58.100 -0.076 0.000 1.163 27 Y CB -0.309 38.094 38.460 -0.095 0.000 0.974 27 Y HN 0.023 8.470 8.280 0.277 0.000 0.511 28 L N -4.112 116.920 121.223 -0.319 0.000 2.017 28 L HA -0.418 3.560 4.340 -0.603 0.000 0.208 28 L C 2.523 179.266 176.870 -0.211 0.000 1.073 28 L CA 2.673 57.309 54.840 -0.341 0.000 0.745 28 L CB -0.348 41.642 42.059 -0.116 0.000 0.894 28 L HN 0.421 8.641 8.230 -0.018 0.000 0.432 29 N N -0.736 117.914 118.700 -0.083 0.000 2.309 29 N HA -0.207 4.509 4.740 -0.040 0.000 0.182 29 N C 2.694 178.169 175.510 -0.059 0.000 1.018 29 N CA 2.268 55.298 53.050 -0.033 0.000 0.876 29 N CB -0.086 38.433 38.487 0.054 0.000 0.972 29 N HN -0.560 7.805 8.380 -0.025 0.000 0.434 30 L N -0.919 120.239 121.223 -0.109 0.000 2.633 30 L HA -0.223 4.092 4.340 -0.043 0.000 0.235 30 L C 0.069 176.917 176.870 -0.037 0.000 1.163 30 L CA 2.095 56.885 54.840 -0.083 0.000 0.859 30 L CB -0.237 41.750 42.059 -0.119 0.000 0.973 30 L HN 0.215 8.258 8.230 -0.133 0.107 0.451 31 V N -4.325 115.524 119.914 -0.109 0.000 3.605 31 V HA -0.084 4.039 4.120 0.006 0.000 0.284 31 V C 0.069 176.135 176.094 -0.047 0.000 1.386 31 V CA -0.004 62.255 62.300 -0.068 0.000 1.053 31 V CB 0.761 32.495 31.823 -0.149 0.000 0.857 31 V HN -0.421 7.480 8.190 -0.170 0.187 0.436 32 T N 0.129 114.655 114.554 -0.046 0.000 4.593 32 T HA -0.047 4.285 4.350 -0.029 0.000 0.269 32 T C 0.867 175.558 174.700 -0.014 0.000 0.942 32 T CA 0.015 62.098 62.100 -0.028 0.000 1.517 32 T CB 0.768 69.621 68.868 -0.025 0.000 2.123 32 T HN -0.431 7.636 8.240 -0.055 0.140 0.377 33 R N -0.127 120.369 120.500 -0.007 0.000 2.096 33 R HA -0.238 4.099 4.340 -0.005 0.000 0.240 33 R C 0.461 176.760 176.300 -0.002 0.000 1.139 33 R CA 2.324 58.422 56.100 -0.003 0.000 0.952 33 R CB 0.241 30.541 30.300 0.002 0.000 0.854 33 R HN 0.289 8.555 8.270 -0.006 0.000 0.436 34 Q N -1.598 118.203 119.800 0.001 0.000 2.259 34 Q HA 0.065 4.406 4.340 0.001 0.000 0.246 34 Q C -1.463 174.543 176.000 0.010 0.000 0.920 34 Q CA -0.711 55.095 55.803 0.004 0.000 0.895 34 Q CB 1.290 30.033 28.738 0.008 0.000 1.220 34 Q HN -0.152 8.098 8.270 0.001 0.020 0.439 35 R N 3.852 124.360 120.500 0.013 0.000 2.532 35 R HA 0.342 4.984 4.340 0.098 -0.243 0.297 35 R C -0.227 176.089 176.300 0.026 0.000 0.984 35 R CA -1.192 54.927 56.100 0.031 0.000 0.884 35 R CB 2.192 32.475 30.300 -0.030 0.000 1.182 35 R HN 0.017 8.287 8.270 -0.000 0.000 0.442 36 Y N 0.000 120.277 120.300 -0.039 0.000 2.660 36 Y HA 0.000 4.528 4.550 -0.037 0.000 0.201 36 Y CA 0.000 58.081 58.100 -0.031 0.000 1.940 36 Y CB 0.000 38.445 38.460 -0.025 0.000 1.050 36 Y HN 0.000 8.557 8.280 0.462 0.000 0.758