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 1pb5_1_A DATA FIRST_RESID 1 DATA SEQUENCE EEAcELPEcQ EDAGNKVcSL QcNNHAcGWD GGDcS 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 E HA 0.000 4.320 4.350 -0.051 0.000 0.291 1 E C 0.000 176.552 176.600 -0.080 0.000 1.382 1 E CA 0.000 56.367 56.400 -0.055 0.000 0.976 1 E CB 0.000 29.674 29.700 -0.043 0.000 0.812 2 E N 2.560 122.696 120.200 -0.107 0.000 1.833 2 E HA -0.076 4.177 4.350 -0.163 0.000 0.258 2 E C -1.202 175.315 176.600 -0.139 0.000 1.257 2 E CA -0.048 56.256 56.400 -0.160 0.000 1.003 2 E CB -0.810 28.744 29.700 -0.243 0.000 1.068 2 E HN 0.275 8.575 8.360 -0.099 0.000 0.422 3 A N 2.166 124.917 122.820 -0.115 0.000 2.622 3 A HA 0.199 4.460 4.320 -0.098 0.000 0.283 3 A C -1.165 176.365 177.584 -0.090 0.000 0.998 3 A CA -0.455 51.526 52.037 -0.093 0.000 0.985 3 A CB 0.707 19.666 19.000 -0.068 0.000 1.236 3 A HN -0.073 7.995 8.150 -0.111 0.015 0.559 4 c N -2.174 116.359 118.600 -0.111 0.000 0.168 4 c HA -0.237 4.261 4.570 -0.120 0.000 0.017 4 c C 0.254 174.301 174.090 -0.072 0.000 0.171 4 c CA 0.724 56.992 56.329 -0.101 0.000 0.499 4 c CB -0.738 41.716 42.510 -0.095 0.000 3.212 4 c HN -0.146 8.004 8.230 -0.134 0.000 1.118 5 E N 6.048 126.210 120.200 -0.063 0.000 2.693 5 E HA 0.159 4.483 4.350 -0.042 0.000 0.214 5 E C -1.333 175.245 176.600 -0.036 0.000 0.990 5 E CA -0.378 55.995 56.400 -0.045 0.000 1.047 5 E CB 0.916 30.592 29.700 -0.041 0.000 1.039 5 E HN 0.434 8.752 8.360 -0.071 0.000 0.475 6 L N 1.522 122.721 121.223 -0.039 0.000 2.471 6 L HA 0.449 4.775 4.340 -0.023 0.000 0.263 6 L C -1.814 175.040 176.870 -0.026 0.000 0.985 6 L CA -2.436 52.386 54.840 -0.028 0.000 0.868 6 L CB 1.739 43.782 42.059 -0.026 0.000 1.203 6 L HN -0.756 7.382 8.230 -0.048 0.063 0.429 7 P HA -0.125 4.283 4.420 -0.021 0.000 0.230 7 P C 0.337 177.629 177.300 -0.013 0.000 1.158 7 P CA 1.503 64.592 63.100 -0.018 0.000 0.769 7 P CB 0.130 31.821 31.700 -0.015 0.000 0.807 8 E N -2.508 117.685 120.200 -0.012 0.000 2.072 8 E HA -0.165 4.182 4.350 -0.005 0.000 0.190 8 E C 1.133 177.730 176.600 -0.005 0.000 0.982 8 E CA 2.068 58.464 56.400 -0.007 0.000 0.803 8 E CB -1.546 28.151 29.700 -0.005 0.000 0.755 8 E HN 0.055 8.330 8.360 -0.014 0.077 0.453 9 c N -0.130 118.464 118.600 -0.009 0.000 2.398 9 c HA -0.237 4.334 4.570 0.001 0.000 0.282 9 c C 2.559 176.647 174.090 -0.004 0.000 1.275 9 c CA 1.723 58.047 56.329 -0.007 0.000 1.797 9 c CB -2.258 40.240 42.510 -0.020 0.000 1.991 9 c HN -0.207 8.014 8.230 -0.015 0.000 0.505 10 Q N -1.069 118.726 119.800 -0.008 0.000 2.181 10 Q HA -0.325 4.012 4.340 -0.005 0.000 0.205 10 Q C 1.212 177.213 176.000 0.001 0.000 0.980 10 Q CA 2.789 58.589 55.803 -0.005 0.000 0.862 10 Q CB -0.031 28.703 28.738 -0.008 0.000 0.905 10 Q HN -0.060 8.162 8.270 -0.011 0.042 0.429 11 E N -3.299 116.902 120.200 0.002 0.000 2.391 11 E HA 0.101 4.455 4.350 0.006 0.000 0.206 11 E C 0.750 177.355 176.600 0.008 0.000 0.851 11 E CA 0.585 56.989 56.400 0.005 0.000 1.059 11 E CB 1.728 31.430 29.700 0.003 0.000 1.065 11 E HN 0.065 8.278 8.360 0.000 0.147 0.512 12 D N -0.129 120.276 120.400 0.008 0.000 2.312 12 D HA -0.101 4.546 4.640 0.012 0.000 0.211 12 D C -0.961 175.350 176.300 0.018 0.000 0.964 12 D CA 1.417 55.424 54.000 0.012 0.000 0.877 12 D CB 0.505 41.310 40.800 0.009 0.000 0.924 12 D HN 0.448 8.700 8.370 0.005 0.121 0.515 13 A N -2.575 120.257 122.820 0.020 0.000 2.328 13 A HA 0.325 5.046 4.320 0.039 -0.378 0.284 13 A C 0.030 177.633 177.584 0.032 0.000 1.160 13 A CA -0.665 51.390 52.037 0.031 0.000 0.818 13 A CB 0.176 19.195 19.000 0.032 0.000 1.087 13 A HN -0.528 7.492 8.150 0.014 0.138 0.504 14 G N 2.148 110.971 108.800 0.038 0.000 2.212 14 G HA2 -0.280 3.786 3.960 0.037 0.000 0.255 14 G HA3 -0.280 3.700 3.960 0.032 0.000 0.255 14 G C -0.662 174.253 174.900 0.024 0.000 1.062 14 G CA 0.375 45.495 45.100 0.033 0.000 0.815 14 G HN -0.045 8.427 8.290 0.045 -0.154 0.497 15 N N -0.901 117.813 118.700 0.023 0.000 2.235 15 N HA 0.125 4.875 4.740 0.016 0.000 0.231 15 N C -0.432 175.088 175.510 0.017 0.000 1.177 15 N CA -1.525 51.536 53.050 0.018 0.000 0.874 15 N CB 0.366 38.862 38.487 0.016 0.000 1.097 15 N HN 0.213 9.227 8.380 0.027 -0.618 0.518 16 K N -7.282 113.129 120.400 0.019 0.000 3.407 16 K HA -0.392 3.965 4.320 0.017 -0.027 0.312 16 K C -0.979 175.631 176.600 0.016 0.000 1.302 16 K CA 1.244 57.541 56.287 0.016 0.000 0.931 16 K CB -3.673 28.834 32.500 0.012 0.000 1.257 16 K HN 0.379 8.806 8.250 0.022 -0.163 0.454 17 V N -2.009 117.916 119.914 0.019 0.000 5.941 17 V HA 0.124 4.253 4.120 0.016 0.000 0.274 17 V C -0.994 175.114 176.094 0.023 0.000 1.530 17 V CA -0.336 61.976 62.300 0.019 0.000 0.633 17 V CB 1.445 33.279 31.823 0.017 0.000 1.404 17 V HN -0.080 8.441 8.190 0.021 -0.319 0.383 18 c N -0.902 117.713 118.600 0.025 0.000 2.968 18 c HA 0.217 4.913 4.570 0.038 -0.103 0.389 18 c C -1.611 172.499 174.090 0.033 0.000 1.068 18 c CA -0.658 55.689 56.329 0.031 0.000 1.272 18 c CB 0.396 42.921 42.510 0.026 0.000 1.711 18 c HN -0.089 8.154 8.230 0.023 0.000 0.501 19 S N 6.825 122.550 115.700 0.042 0.000 2.733 19 S HA 0.474 5.000 4.470 0.032 -0.037 0.307 19 S C 0.189 174.821 174.600 0.054 0.000 1.127 19 S CA -0.589 57.635 58.200 0.039 0.000 1.097 19 S CB 1.555 64.774 63.200 0.031 0.000 1.003 19 S HN 0.673 9.473 8.310 0.051 -0.459 0.477 20 L N 3.588 124.842 121.223 0.051 0.000 2.093 20 L HA -0.353 4.042 4.340 0.090 0.000 0.208 20 L C 0.604 177.507 176.870 0.055 0.000 1.085 20 L CA 3.344 58.223 54.840 0.065 0.000 0.755 20 L CB 0.121 42.211 42.059 0.052 0.000 0.904 20 L HN 0.295 8.549 8.230 0.040 0.000 0.435 21 Q N -5.788 114.031 119.800 0.032 0.000 2.500 21 Q HA -0.189 4.157 4.340 0.010 0.000 0.213 21 Q C -0.251 175.747 176.000 -0.002 0.000 0.974 21 Q CA 0.340 56.150 55.803 0.012 0.000 0.918 21 Q CB -1.689 27.052 28.738 0.005 0.000 0.980 21 Q HN -0.061 8.213 8.270 0.029 0.014 0.505 22 c N -5.264 113.345 118.600 0.015 0.000 3.364 22 c HA 0.262 4.811 4.570 -0.035 0.000 0.340 22 c C -0.219 173.885 174.090 0.025 0.000 1.336 22 c CA -0.683 55.647 56.329 0.001 0.000 1.778 22 c CB 1.189 43.708 42.510 0.015 0.000 2.398 22 c HN -0.361 7.676 8.230 0.037 0.215 0.667 23 N N 2.543 121.308 118.700 0.108 0.000 3.115 23 N HA -0.059 4.979 4.740 0.358 -0.083 0.305 23 N C -2.071 173.649 175.510 0.350 0.000 1.305 23 N CA -0.093 53.134 53.050 0.296 0.000 1.154 23 N CB -1.786 36.865 38.487 0.274 0.000 1.454 23 N HN -0.095 8.218 8.380 0.094 0.124 0.551 24 N N -1.045 117.489 118.700 -0.277 0.000 2.619 24 N HA 0.183 4.259 4.740 -1.106 0.000 0.294 24 N C -1.299 172.737 175.510 -2.456 0.000 1.279 24 N CA -1.524 50.865 53.050 -1.102 0.000 0.867 24 N CB 2.274 40.473 38.487 -0.481 0.000 1.329 24 N HN -0.088 8.061 8.380 -0.234 0.091 0.557 25 H N -0.367 117.460 119.070 -2.071 0.000 2.482 25 H HA -0.151 3.285 4.556 -1.866 0.000 0.286 25 H C -0.026 174.923 175.328 -0.631 0.000 1.017 25 H CA 1.988 57.273 56.048 -1.273 0.000 1.322 25 H CB 0.291 29.900 29.762 -0.256 0.000 1.426 25 H HN 0.527 8.151 8.280 -1.093 0.000 0.546 26 A N -2.134 120.378 122.820 -0.514 0.000 2.195 26 A HA -0.019 4.057 4.320 -0.406 0.000 0.210 26 A C -0.335 177.077 177.584 -0.285 0.000 1.165 26 A CA 1.441 53.252 52.037 -0.376 0.000 0.806 26 A CB 0.070 18.902 19.000 -0.279 0.000 0.847 26 A HN -0.124 7.725 8.150 -0.501 0.000 0.482 27 c N -5.940 112.465 118.600 -0.325 0.000 2.700 27 c HA 0.177 4.654 4.570 -0.155 0.000 0.297 27 c C 0.948 174.936 174.090 -0.169 0.000 1.293 27 c CA -0.788 55.418 56.329 -0.206 0.000 1.756 27 c CB 0.208 42.617 42.510 -0.168 0.000 2.210 27 c HN -0.044 7.903 8.230 -0.471 0.001 0.553 28 G N -3.036 105.612 108.800 -0.254 0.000 2.273 28 G HA2 -0.107 3.819 3.960 -0.056 0.000 0.162 28 G HA3 -0.107 3.839 3.960 -0.023 0.000 0.162 28 G C -0.548 174.395 174.900 0.071 0.000 1.006 28 G CA -0.419 44.629 45.100 -0.087 0.000 0.704 28 G HN -0.533 7.471 8.290 -0.477 0.000 0.487 29 W N -1.990 119.336 121.300 0.045 0.000 4.301 29 W HA -0.525 4.155 4.660 0.036 0.002 0.360 29 W C -1.317 175.214 176.519 0.021 0.000 1.371 29 W CA -0.086 57.279 57.345 0.034 0.000 0.781 29 W CB -2.499 26.980 29.460 0.031 0.000 2.488 29 W HN 0.490 8.354 8.180 -0.413 0.068 1.350 30 D N -1.586 118.915 120.400 0.169 0.000 2.860 30 D HA -0.429 4.251 4.640 0.067 0.000 0.229 30 D C 0.505 176.871 176.300 0.110 0.000 1.169 30 D CA 1.270 55.338 54.000 0.112 0.000 0.737 30 D CB -0.926 39.942 40.800 0.113 0.000 1.080 30 D HN 0.625 8.992 8.370 0.080 0.051 0.424 31 G N -4.586 104.291 108.800 0.128 0.000 2.186 31 G HA2 -0.448 3.577 3.960 0.109 0.000 0.266 31 G HA3 -0.448 3.638 3.960 0.072 -0.083 0.266 31 G C 0.263 175.220 174.900 0.096 0.000 0.982 31 G CA 0.509 45.670 45.100 0.102 0.000 0.670 31 G HN -0.405 7.934 8.290 0.150 0.041 0.533 32 G N -0.941 107.928 108.800 0.115 0.000 2.165 32 G HA2 -0.354 3.646 3.960 0.067 0.000 0.226 32 G HA3 -0.354 3.636 3.960 0.051 0.000 0.226 32 G C -0.506 174.424 174.900 0.049 0.000 1.035 32 G CA -0.135 45.007 45.100 0.070 0.000 0.744 32 G HN 0.228 8.418 8.290 0.157 0.194 0.501 33 D N 0.289 120.725 120.400 0.060 0.000 2.197 33 D HA 0.138 4.798 4.640 0.033 0.000 0.212 33 D C 0.662 176.985 176.300 0.038 0.000 0.963 33 D CA 1.616 55.642 54.000 0.043 0.000 0.864 33 D CB 0.625 41.452 40.800 0.044 0.000 1.009 33 D HN -0.338 7.984 8.370 0.082 0.098 0.479 34 c N -2.809 115.822 118.600 0.052 0.000 2.587 34 c HA -0.070 4.521 4.570 0.034 0.000 0.282 34 c C -0.317 173.789 174.090 0.027 0.000 1.277 34 c CA 1.618 57.973 56.329 0.044 0.000 1.702 34 c CB 0.423 42.970 42.510 0.063 0.000 2.113 34 c HN -0.258 8.113 8.230 0.072 -0.097 0.490 35 S N 0.000 115.716 115.700 0.026 0.000 0.000 35 S HA 0.000 4.459 4.470 -0.018 0.000 0.000 35 S CA 0.000 58.191 58.200 -0.015 0.000 0.000 35 S CB 0.000 63.187 63.200 -0.022 0.000 0.000 35 S HN 0.000 8.342 8.310 0.054 0.000 0.000