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 1bev_1_4 DATA FIRST_RESID 23 DATA SEQUENCE STINYNNINY YSHAASAAQN KQDFTQDPSK FTQPIADVIK 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 23 S HA 0.000 nan 4.470 nan 0.000 0.327 23 S C 0.000 174.592 174.600 -0.013 0.000 1.055 23 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 23 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 24 T N 1.576 116.120 114.554 -0.016 0.000 5.189 24 T HA 0.227 4.577 4.350 -0.000 0.000 0.158 24 T C -0.219 174.467 174.700 -0.023 0.000 0.704 24 T CA -0.538 61.549 62.100 -0.021 0.000 0.679 24 T CB -1.358 67.499 68.868 -0.018 0.000 0.712 24 T HN 0.372 nan 8.240 nan 0.000 0.321 25 I N 2.082 122.637 120.570 -0.024 0.000 2.849 25 I HA 0.318 4.488 4.170 -0.000 0.000 0.288 25 I C 1.054 177.154 176.117 -0.029 0.000 1.156 25 I CA 0.367 61.653 61.300 -0.023 0.000 1.394 25 I CB -0.716 37.272 38.000 -0.021 0.000 1.462 25 I HN 0.641 nan 8.210 nan 0.000 0.587 26 N N 4.824 123.509 118.700 -0.025 0.000 2.439 26 N HA 0.601 5.341 4.740 -0.000 0.000 0.249 26 N C -0.181 175.316 175.510 -0.022 0.000 1.003 26 N CA -0.132 52.901 53.050 -0.028 0.000 0.942 26 N CB 0.239 38.711 38.487 -0.024 0.000 1.115 26 N HN 0.616 nan 8.380 nan 0.000 0.505 27 Y N -0.074 120.211 120.300 -0.025 0.000 2.408 27 Y HA 0.616 5.166 4.550 -0.000 0.000 0.324 27 Y C 0.504 176.392 175.900 -0.020 0.000 1.302 27 Y CA -1.241 56.847 58.100 -0.019 0.000 1.384 27 Y CB 0.481 38.930 38.460 -0.017 0.000 1.367 27 Y HN 0.807 nan 8.280 nan 0.000 0.525 28 N N 1.899 120.589 118.700 -0.018 0.000 2.419 28 N HA 0.164 4.904 4.740 -0.000 0.000 0.264 28 N C -0.288 175.199 175.510 -0.038 0.000 1.031 28 N CA -0.331 52.703 53.050 -0.026 0.000 0.951 28 N CB 1.097 39.572 38.487 -0.021 0.000 1.101 28 N HN 0.743 nan 8.380 nan 0.000 0.488 29 N N 1.722 120.395 118.700 -0.045 0.000 2.009 29 N HA -0.108 4.632 4.740 -0.000 0.000 0.195 29 N C 0.233 175.688 175.510 -0.092 0.000 1.076 29 N CA 0.499 53.517 53.050 -0.052 0.000 0.863 29 N CB -0.297 38.163 38.487 -0.046 0.000 1.062 29 N HN 0.617 nan 8.380 nan 0.000 0.425 30 I N 0.760 121.252 120.570 -0.131 0.000 2.999 30 I HA -0.297 3.873 4.170 -0.000 0.000 0.126 30 I C -0.708 175.185 176.117 -0.373 0.000 0.912 30 I CA 0.255 61.403 61.300 -0.253 0.000 2.775 30 I CB -0.450 37.378 38.000 -0.287 0.000 0.783 30 I HN 0.401 nan 8.210 nan 0.000 0.349 31 N N 6.441 124.946 118.700 -0.326 0.000 2.399 31 N HA 0.375 5.115 4.740 -0.000 0.000 0.280 31 N C -0.171 175.165 175.510 -0.290 0.000 1.008 31 N CA -0.533 52.372 53.050 -0.240 0.000 0.894 31 N CB 0.687 39.156 38.487 -0.030 0.000 1.273 31 N HN 0.395 nan 8.380 nan 0.000 0.486 32 Y N 1.681 121.911 120.300 -0.116 0.000 2.529 32 Y HA 0.203 4.753 4.550 -0.000 0.000 0.290 32 Y C -0.239 175.346 175.900 -0.525 0.000 1.177 32 Y CA 0.027 57.919 58.100 -0.347 0.000 1.305 32 Y CB -0.270 37.898 38.460 -0.488 0.000 1.047 32 Y HN 0.444 nan 8.280 nan 0.000 0.522 33 Y N -1.094 119.282 120.300 0.127 0.000 2.534 33 Y HA 0.263 4.813 4.550 -0.000 0.000 0.329 33 Y C 1.658 177.599 175.900 0.068 0.000 1.154 33 Y CA -0.828 57.332 58.100 0.100 0.000 1.192 33 Y CB 1.155 39.677 38.460 0.104 0.000 1.275 33 Y HN -0.131 nan 8.280 nan 0.000 0.491 34 S N -1.123 114.723 115.700 0.243 0.000 2.377 34 S HA -0.086 4.384 4.470 -0.000 0.000 0.223 34 S C 0.561 175.238 174.600 0.129 0.000 1.030 34 S CA 0.737 59.024 58.200 0.146 0.000 0.970 34 S CB -0.369 62.908 63.200 0.129 0.000 0.830 34 S HN 0.684 nan 8.310 nan 0.000 0.473 35 H N 0.894 120.022 119.070 0.097 0.000 2.511 35 H HA 0.577 5.133 4.556 -0.000 0.000 0.346 35 H C 1.345 176.707 175.328 0.057 0.000 1.128 35 H CA 0.351 56.434 56.048 0.059 0.000 1.342 35 H CB 1.603 31.388 29.762 0.038 0.000 1.470 35 H HN 0.260 nan 8.280 nan 0.000 0.546 36 A N 4.069 126.845 122.820 -0.074 0.000 1.969 36 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 36 A C 2.344 180.035 177.584 0.180 0.000 1.169 36 A CA 1.399 53.463 52.037 0.046 0.000 0.635 36 A CB -0.683 18.291 19.000 -0.044 0.000 0.810 36 A HN 0.777 nan 8.150 nan 0.000 0.445 37 A N -0.383 122.676 122.820 0.398 0.000 1.972 37 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 37 A C 2.356 179.995 177.584 0.092 0.000 1.169 37 A CA 1.940 54.094 52.037 0.196 0.000 0.635 37 A CB -0.733 18.313 19.000 0.078 0.000 0.810 37 A HN 0.445 nan 8.150 nan 0.000 0.446 38 S N -0.065 115.700 115.700 0.108 0.000 2.419 38 S HA 0.184 4.654 4.470 -0.000 0.000 0.233 38 S C 1.286 175.935 174.600 0.081 0.000 1.016 38 S CA 0.469 58.688 58.200 0.032 0.000 0.974 38 S CB -0.533 62.698 63.200 0.052 0.000 0.786 38 S HN 0.821 nan 8.310 nan 0.000 0.492 39 A N 1.506 124.388 122.820 0.104 0.000 2.448 39 A HA 0.604 4.924 4.320 -0.000 0.000 0.239 39 A C 0.743 178.365 177.584 0.063 0.000 1.080 39 A CA 0.058 52.147 52.037 0.085 0.000 0.779 39 A CB -0.157 18.880 19.000 0.060 0.000 1.026 39 A HN 0.470 nan 8.150 nan 0.000 0.499 40 A N 1.028 123.881 122.820 0.056 0.000 2.262 40 A HA 0.489 4.809 4.320 -0.000 0.000 0.273 40 A C 0.695 178.301 177.584 0.036 0.000 1.202 40 A CA -0.221 51.843 52.037 0.045 0.000 0.811 40 A CB -0.073 18.953 19.000 0.043 0.000 1.159 40 A HN 0.954 nan 8.150 nan 0.000 0.505 41 Q N 0.434 120.253 119.800 0.031 0.000 2.364 41 Q HA 0.053 4.393 4.340 -0.000 0.000 0.267 41 Q C -0.948 175.067 176.000 0.026 0.000 0.999 41 Q CA 0.144 55.966 55.803 0.031 0.000 0.886 41 Q CB -0.168 28.586 28.738 0.027 0.000 1.243 41 Q HN 0.613 nan 8.270 nan 0.000 0.415 42 N N 1.746 120.469 118.700 0.038 0.000 2.438 42 N HA -0.014 4.726 4.740 -0.000 0.000 0.267 42 N C 0.241 175.741 175.510 -0.017 0.000 1.222 42 N CA -0.184 52.882 53.050 0.026 0.000 0.930 42 N CB 0.529 39.064 38.487 0.081 0.000 1.083 42 N HN 0.432 nan 8.380 nan 0.000 0.476 43 K N 1.673 122.049 120.400 -0.041 0.000 2.459 43 K HA -0.057 4.263 4.320 -0.000 0.000 0.193 43 K C 0.188 176.710 176.600 -0.130 0.000 1.030 43 K CA 0.263 56.511 56.287 -0.064 0.000 1.026 43 K CB 0.136 32.609 32.500 -0.045 0.000 0.809 43 K HN 0.619 nan 8.250 nan 0.000 0.504 44 Q N 0.420 120.101 119.800 -0.199 0.000 2.364 44 Q HA 0.061 4.401 4.340 -0.000 0.000 0.267 44 Q C -0.829 174.821 176.000 -0.582 0.000 0.999 44 Q CA 0.072 55.653 55.803 -0.371 0.000 0.886 44 Q CB 0.791 29.268 28.738 -0.435 0.000 1.243 44 Q HN -0.121 nan 8.270 nan 0.000 0.415 45 D N 2.323 122.431 120.400 -0.487 0.000 2.349 45 D HA 0.309 4.949 4.640 -0.000 0.000 0.232 45 D C -1.306 174.742 176.300 -0.421 0.000 1.071 45 D CA -0.435 53.333 54.000 -0.387 0.000 0.832 45 D CB 0.485 41.184 40.800 -0.169 0.000 1.086 45 D HN 0.332 nan 8.370 nan 0.000 0.504 46 F N 1.031 120.989 119.950 0.012 0.000 2.394 46 F HA 0.272 4.799 4.527 -0.000 0.000 0.340 46 F C 1.328 177.138 175.800 0.017 0.000 1.105 46 F CA -0.830 57.178 58.000 0.014 0.000 1.124 46 F CB 0.833 39.843 39.000 0.017 0.000 1.145 46 F HN 0.010 nan 8.300 nan 0.000 0.505 47 T N 1.469 116.128 114.554 0.174 0.000 2.851 47 T HA 0.309 4.659 4.350 -0.000 0.000 0.298 47 T C -0.231 174.539 174.700 0.116 0.000 0.977 47 T CA -1.050 61.115 62.100 0.108 0.000 1.126 47 T CB 0.384 69.294 68.868 0.070 0.000 0.916 47 T HN 0.599 nan 8.240 nan 0.000 0.529 48 Q N 1.348 121.207 119.800 0.099 0.000 2.394 48 Q HA 0.437 4.777 4.340 -0.000 0.000 0.248 48 Q C -0.775 175.273 176.000 0.081 0.000 0.992 48 Q CA -0.714 55.150 55.803 0.102 0.000 0.888 48 Q CB 0.483 29.281 28.738 0.099 0.000 1.257 48 Q HN 0.632 nan 8.270 nan 0.000 0.462 49 D N 1.482 121.933 120.400 0.085 0.000 2.378 49 D HA 0.300 4.940 4.640 -0.000 0.000 0.265 49 D C -2.195 174.139 176.300 0.056 0.000 1.229 49 D CA -2.182 51.844 54.000 0.043 0.000 0.914 49 D CB 1.337 42.138 40.800 0.001 0.000 1.140 49 D HN 0.270 nan 8.370 nan 0.000 0.516 50 P HA -0.093 nan 4.420 nan 0.000 0.223 50 P C 1.400 178.738 177.300 0.065 0.000 1.151 50 P CA 0.619 63.834 63.100 0.192 0.000 0.787 50 P CB 0.160 31.951 31.700 0.151 0.000 0.788 51 S N 0.531 116.213 115.700 -0.030 0.000 2.440 51 S HA -0.236 4.234 4.470 -0.000 0.000 0.240 51 S C 1.665 176.150 174.600 -0.192 0.000 1.014 51 S CA 1.185 59.339 58.200 -0.077 0.000 0.980 51 S CB -0.977 62.187 63.200 -0.060 0.000 0.775 51 S HN 0.276 nan 8.310 nan 0.000 0.499 52 K N 0.215 120.356 120.400 -0.432 0.000 2.211 52 K HA 0.018 4.338 4.320 -0.000 0.000 0.203 52 K C 1.282 177.526 176.600 -0.593 0.000 1.050 52 K CA 1.474 57.383 56.287 -0.629 0.000 0.945 52 K CB -0.330 31.550 32.500 -1.034 0.000 0.732 52 K HN 0.568 nan 8.250 nan 0.000 0.451 53 F N 0.242 120.193 119.950 0.002 0.000 2.553 53 F HA 0.032 4.559 4.527 -0.000 0.000 0.282 53 F C 2.674 178.476 175.800 0.002 0.000 1.089 53 F CA 0.701 58.702 58.000 0.002 0.000 1.411 53 F CB -0.914 38.087 39.000 0.003 0.000 1.125 53 F HN -0.024 nan 8.300 nan 0.000 0.610 54 T N -2.733 111.906 114.554 0.142 0.000 2.937 54 T HA 0.004 4.354 4.350 -0.000 0.000 0.260 54 T C 1.044 175.767 174.700 0.038 0.000 1.051 54 T CA 0.832 62.984 62.100 0.087 0.000 1.141 54 T CB -0.100 68.815 68.868 0.078 0.000 0.879 54 T HN 0.033 nan 8.240 nan 0.000 0.459 55 Q N 1.518 121.322 119.800 0.007 0.000 2.656 55 Q HA 0.277 4.617 4.340 -0.000 0.000 0.389 55 Q C -2.234 173.752 176.000 -0.024 0.000 0.883 55 Q CA -1.422 54.377 55.803 -0.006 0.000 1.056 55 Q CB 1.465 30.196 28.738 -0.011 0.000 1.391 55 Q HN 0.485 nan 8.270 nan 0.000 0.399 56 P HA 0.026 nan 4.420 nan 0.000 0.253 56 P C 0.531 177.819 177.300 -0.019 0.000 1.281 56 P CA 0.090 63.172 63.100 -0.030 0.000 0.792 56 P CB -0.178 31.513 31.700 -0.015 0.000 1.193 57 I N -4.085 116.478 120.570 -0.012 0.000 2.638 57 I HA 0.445 4.615 4.170 -0.000 0.000 0.286 57 I C 1.259 177.368 176.117 -0.013 0.000 1.088 57 I CA -0.773 60.522 61.300 -0.009 0.000 1.397 57 I CB 1.066 39.063 38.000 -0.004 0.000 1.414 57 I HN -0.276 nan 8.210 nan 0.000 0.566 58 A N 3.759 126.572 122.820 -0.011 0.000 1.840 58 A HA -0.098 4.222 4.320 -0.000 0.000 0.214 58 A C 1.250 178.828 177.584 -0.010 0.000 1.198 58 A CA 1.124 53.154 52.037 -0.012 0.000 0.608 58 A CB -0.440 18.554 19.000 -0.010 0.000 0.839 58 A HN 0.883 nan 8.150 nan 0.000 0.443 59 D N 1.696 122.091 120.400 -0.008 0.000 2.558 59 D HA 0.301 4.941 4.640 -0.000 0.000 0.221 59 D C -0.142 176.155 176.300 -0.006 0.000 1.143 59 D CA 0.014 54.011 54.000 -0.006 0.000 1.010 59 D CB 0.178 40.975 40.800 -0.004 0.000 1.068 59 D HN 0.196 nan 8.370 nan 0.000 0.511 60 V N 0.031 119.940 119.914 -0.008 0.000 2.475 60 V HA 0.226 4.346 4.120 -0.000 0.000 0.292 60 V C 0.813 176.904 176.094 -0.004 0.000 1.003 60 V CA -0.435 61.861 62.300 -0.007 0.000 1.120 60 V CB -0.567 31.250 31.823 -0.010 0.000 0.937 60 V HN 0.205 nan 8.190 nan 0.000 0.476 61 I N 2.444 123.012 120.570 -0.002 0.000 2.603 61 I HA 1.083 5.253 4.170 -0.000 0.000 0.300 61 I C 0.068 176.185 176.117 0.000 0.000 1.017 61 I CA -0.438 60.861 61.300 -0.001 0.000 1.098 61 I CB 1.157 39.157 38.000 -0.000 0.000 1.279 61 I HN 1.253 nan 8.210 nan 0.000 0.437 62 K N 0.000 120.400 120.400 0.001 0.000 2.780 62 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 62 K CA 0.000 56.288 56.287 0.002 0.000 0.838 62 K CB 0.000 32.501 32.500 0.001 0.000 1.064 62 K HN 0.000 nan 8.250 nan 0.000 0.543