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 2p58_1_A DATA FIRST_RESID 10 DATA SEQUENCE NVETVRSITX QLEXALTKLK KDXXRGGDAK QYQVWQRESK ALESAIAIIH DATA SEQUENCE YVAG 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 10 N HA 0.000 nan 4.740 nan 0.000 0.220 10 N C 0.000 175.513 175.510 0.005 0.000 1.280 10 N CA 0.000 53.053 53.050 0.004 0.000 0.885 10 N CB 0.000 38.489 38.487 0.003 0.000 1.341 11 V N 1.040 120.956 119.914 0.004 0.000 2.568 11 V HA -0.186 3.934 4.120 0.000 0.000 0.253 11 V C 1.938 178.034 176.094 0.004 0.000 1.072 11 V CA 1.886 64.188 62.300 0.004 0.000 1.084 11 V CB -0.381 31.444 31.823 0.002 0.000 0.676 11 V HN 0.705 nan 8.190 nan 0.000 0.469 12 E N 0.484 120.685 120.200 0.003 0.000 2.107 12 E HA -0.142 4.209 4.350 0.000 0.000 0.191 12 E C 2.215 178.817 176.600 0.003 0.000 0.982 12 E CA 1.644 58.045 56.400 0.002 0.000 0.809 12 E CB -0.338 29.363 29.700 0.001 0.000 0.756 12 E HN 0.616 nan 8.360 nan 0.000 0.459 13 T N -0.396 114.160 114.554 0.003 0.000 2.821 13 T HA -0.082 4.268 4.350 0.000 0.000 0.267 13 T C 1.868 176.571 174.700 0.005 0.000 1.046 13 T CA 1.133 63.235 62.100 0.003 0.000 1.139 13 T CB -0.209 68.661 68.868 0.003 0.000 0.871 13 T HN -0.009 nan 8.240 nan 0.000 0.454 14 V N 1.559 121.477 119.914 0.007 0.000 2.295 14 V HA -0.168 3.952 4.120 0.000 0.000 0.246 14 V C 2.645 178.747 176.094 0.013 0.000 1.049 14 V CA 1.805 64.112 62.300 0.012 0.000 1.024 14 V CB -0.591 31.241 31.823 0.015 0.000 0.648 14 V HN 0.352 nan 8.190 nan 0.000 0.447 15 R N -0.055 120.451 120.500 0.010 0.000 2.083 15 R HA -0.197 4.143 4.340 0.000 0.000 0.237 15 R C 2.618 178.923 176.300 0.007 0.000 1.137 15 R CA 2.021 58.127 56.100 0.009 0.000 0.951 15 R CB -0.494 29.809 30.300 0.004 0.000 0.851 15 R HN 0.475 nan 8.270 nan 0.000 0.434 16 S N 0.625 116.328 115.700 0.004 0.000 2.356 16 S HA -0.124 4.347 4.470 0.000 0.000 0.223 16 S C 2.033 176.633 174.600 -0.000 0.000 1.032 16 S CA 1.430 59.631 58.200 0.001 0.000 1.005 16 S CB -0.376 62.824 63.200 0.000 0.000 0.867 16 S HN 0.516 nan 8.310 nan 0.000 0.449 17 I N -0.091 120.479 120.570 -0.000 0.000 2.493 17 I HA 0.028 4.198 4.170 0.000 0.000 0.254 17 I C 1.095 177.208 176.117 -0.007 0.000 1.160 17 I CA 0.573 61.870 61.300 -0.005 0.000 1.445 17 I CB -1.288 36.708 38.000 -0.007 0.000 1.086 17 I HN 0.126 nan 8.210 nan 0.000 0.433 21 L N 1.713 122.920 121.223 -0.026 0.000 2.056 21 L HA 0.022 4.362 4.340 0.000 0.000 0.207 21 L C 1.187 178.034 176.870 -0.039 0.000 1.078 21 L CA 0.907 55.724 54.840 -0.038 0.000 0.749 21 L CB -0.337 41.689 42.059 -0.055 0.000 0.901 21 L HN 0.224 nan 8.230 nan 0.000 0.433 25 L N 1.158 122.351 121.223 -0.049 0.000 2.056 25 L HA 0.029 4.369 4.340 0.000 0.000 0.207 25 L C 2.177 179.007 176.870 -0.068 0.000 1.078 25 L CA 3.298 58.103 54.840 -0.057 0.000 0.749 25 L CB -0.868 41.161 42.059 -0.050 0.000 0.901 25 L HN 0.395 nan 8.230 nan 0.000 0.433 26 T N -0.388 114.131 114.554 -0.057 0.000 2.746 26 T HA -0.221 4.129 4.350 0.000 0.000 0.267 26 T C 1.868 176.520 174.700 -0.080 0.000 1.039 26 T CA 1.707 63.772 62.100 -0.059 0.000 1.142 26 T CB -0.181 68.662 68.868 -0.042 0.000 0.866 26 T HN 0.353 nan 8.240 nan 0.000 0.444 27 K N 0.599 120.951 120.400 -0.079 0.000 2.057 27 K HA -0.072 4.249 4.320 0.000 0.000 0.207 27 K C 2.291 178.797 176.600 -0.156 0.000 1.049 27 K CA 1.010 57.240 56.287 -0.095 0.000 0.931 27 K CB -0.308 32.150 32.500 -0.070 0.000 0.714 27 K HN 0.182 nan 8.250 nan 0.000 0.440 28 L N 1.878 122.999 121.223 -0.170 0.000 2.046 28 L HA -0.150 4.190 4.340 0.000 0.000 0.208 28 L C 1.801 178.463 176.870 -0.346 0.000 1.077 28 L CA 1.835 56.506 54.840 -0.282 0.000 0.747 28 L CB -0.302 41.640 42.059 -0.194 0.000 0.896 28 L HN 0.091 nan 8.230 nan 0.000 0.432 29 K N -0.631 119.642 120.400 -0.212 0.000 2.148 29 K HA -0.151 4.169 4.320 0.000 0.000 0.204 29 K C 2.068 178.551 176.600 -0.194 0.000 1.050 29 K CA 1.356 57.535 56.287 -0.181 0.000 0.942 29 K CB -0.081 32.358 32.500 -0.101 0.000 0.724 29 K HN 0.354 nan 8.250 nan 0.000 0.446 30 K N 0.744 121.036 120.400 -0.181 0.000 2.103 30 K HA -0.054 4.266 4.320 0.000 0.000 0.204 30 K C 0.558 177.022 176.600 -0.227 0.000 1.052 30 K CA 0.757 56.951 56.287 -0.154 0.000 0.945 30 K CB -0.010 32.425 32.500 -0.109 0.000 0.722 30 K HN 0.132 nan 8.250 nan 0.000 0.443 35 G N 0.081 109.099 108.800 0.364 0.000 2.756 35 G HA2 0.281 4.241 3.960 0.000 0.000 0.678 35 G HA3 0.281 4.241 3.960 0.000 0.000 0.678 35 G C -0.078 175.119 174.900 0.494 0.000 1.349 35 G CA -0.368 44.980 45.100 0.414 0.000 0.847 35 G HN 0.738 nan 8.290 nan 0.000 0.548 36 G N -0.697 108.362 108.800 0.431 0.000 2.337 36 G HA2 0.675 4.635 3.960 0.000 0.000 0.298 36 G HA3 0.675 4.635 3.960 0.000 0.000 0.298 36 G C -0.740 174.303 174.900 0.239 0.000 1.335 36 G CA 0.821 46.067 45.100 0.243 0.000 0.875 36 G HN 1.959 nan 8.290 nan 0.000 0.579 37 D N -0.359 120.092 120.400 0.085 0.000 2.451 37 D HA 0.615 5.255 4.640 0.000 0.000 0.259 37 D C 1.657 178.040 176.300 0.138 0.000 1.201 37 D CA 0.348 54.397 54.000 0.082 0.000 1.028 37 D CB 0.835 41.642 40.800 0.011 0.000 1.095 37 D HN 0.940 nan 8.370 nan 0.000 0.539 38 A N -0.053 122.818 122.820 0.086 0.000 1.940 38 A HA -0.231 4.089 4.320 0.000 0.000 0.219 38 A C 1.894 179.516 177.584 0.063 0.000 1.176 38 A CA 1.522 53.617 52.037 0.096 0.000 0.631 38 A CB -0.748 18.277 19.000 0.041 0.000 0.814 38 A HN 0.585 nan 8.150 nan 0.000 0.446 39 K N -1.035 119.360 120.400 -0.008 0.000 2.097 39 K HA -0.187 4.133 4.320 0.000 0.000 0.205 39 K C 2.303 178.809 176.600 -0.158 0.000 1.050 39 K CA 1.474 57.724 56.287 -0.061 0.000 0.938 39 K CB -0.100 32.356 32.500 -0.074 0.000 0.718 39 K HN 0.504 nan 8.250 nan 0.000 0.442 40 Q N 0.364 120.012 119.800 -0.253 0.000 2.124 40 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 40 Q C 1.446 177.024 176.000 -0.704 0.000 0.977 40 Q CA 1.670 57.087 55.803 -0.643 0.000 0.850 40 Q CB -0.244 27.991 28.738 -0.839 0.000 0.901 40 Q HN 0.366 nan 8.270 nan 0.000 0.429 41 Y N 0.211 120.393 120.300 -0.196 0.000 2.439 41 Y HA -0.074 4.476 4.550 0.000 0.000 0.292 41 Y C 2.146 178.075 175.900 0.048 0.000 1.130 41 Y CA 1.158 59.291 58.100 0.055 0.000 1.254 41 Y CB 0.110 38.640 38.460 0.116 0.000 1.000 41 Y HN 0.254 nan 8.280 nan 0.000 0.554 42 Q N -0.848 118.993 119.800 0.067 0.000 2.083 42 Q HA -0.132 4.208 4.340 0.000 0.000 0.198 42 Q C 2.328 178.337 176.000 0.015 0.000 0.969 42 Q CA 1.613 57.445 55.803 0.049 0.000 0.838 42 Q CB -0.232 28.516 28.738 0.017 0.000 0.900 42 Q HN 0.300 nan 8.270 nan 0.000 0.436 43 V N -0.256 119.611 119.914 -0.078 0.000 2.261 43 V HA -0.241 3.879 4.120 0.000 0.000 0.246 43 V C 1.878 178.002 176.094 0.050 0.000 1.047 43 V CA 1.566 63.817 62.300 -0.082 0.000 1.015 43 V CB -0.605 31.079 31.823 -0.231 0.000 0.642 43 V HN 0.513 nan 8.190 nan 0.000 0.446 44 W N 0.145 121.389 121.300 -0.093 0.000 2.363 44 W HA -0.142 4.518 4.660 0.000 0.000 0.296 44 W C 2.626 179.124 176.519 -0.034 0.000 1.212 44 W CA 1.500 58.787 57.345 -0.098 0.000 1.260 44 W CB -1.099 28.236 29.460 -0.207 0.000 1.131 44 W HN 0.318 nan 8.180 nan 0.000 0.530 45 Q N 1.042 120.983 119.800 0.236 0.000 2.084 45 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 45 Q C 2.145 178.207 176.000 0.103 0.000 0.978 45 Q CA 1.454 57.353 55.803 0.160 0.000 0.844 45 Q CB -0.212 28.616 28.738 0.151 0.000 0.898 45 Q HN 0.083 nan 8.270 nan 0.000 0.426 46 R N 0.812 121.366 120.500 0.089 0.000 2.081 46 R HA -0.082 4.258 4.340 0.000 0.000 0.235 46 R C 2.164 178.496 176.300 0.054 0.000 1.131 46 R CA 1.815 57.949 56.100 0.058 0.000 0.960 46 R CB -0.297 30.028 30.300 0.041 0.000 0.856 46 R HN 0.421 nan 8.270 nan 0.000 0.436 47 E N -0.802 119.443 120.200 0.075 0.000 2.072 47 E HA -0.170 4.180 4.350 0.000 0.000 0.191 47 E C 1.807 178.430 176.600 0.038 0.000 0.985 47 E CA 1.344 57.781 56.400 0.061 0.000 0.801 47 E CB -0.101 29.655 29.700 0.093 0.000 0.750 47 E HN 0.245 nan 8.360 nan 0.000 0.452 48 S N 0.257 115.985 115.700 0.047 0.000 2.359 48 S HA -0.211 4.259 4.470 0.000 0.000 0.224 48 S C 1.942 176.549 174.600 0.011 0.000 1.035 48 S CA 1.804 60.015 58.200 0.018 0.000 1.018 48 S CB -0.168 63.048 63.200 0.027 0.000 0.876 48 S HN 0.061 nan 8.310 nan 0.000 0.448 49 K N 1.386 121.801 120.400 0.024 0.000 2.097 49 K HA 0.165 4.485 4.320 0.000 0.000 0.206 49 K C 2.002 178.603 176.600 0.003 0.000 1.049 49 K CA 1.406 57.702 56.287 0.016 0.000 0.933 49 K CB -0.886 31.630 32.500 0.026 0.000 0.717 49 K HN 0.360 nan 8.250 nan 0.000 0.442 50 A N 0.367 123.191 122.820 0.006 0.000 1.902 50 A HA -0.093 4.227 4.320 0.000 0.000 0.217 50 A C 2.187 179.758 177.584 -0.022 0.000 1.181 50 A CA 1.460 53.495 52.037 -0.004 0.000 0.623 50 A CB -0.614 18.388 19.000 0.003 0.000 0.818 50 A HN 0.294 nan 8.150 nan 0.000 0.443 51 L N -0.834 120.375 121.223 -0.024 0.000 2.056 51 L HA -0.190 4.150 4.340 0.000 0.000 0.207 51 L C 2.606 179.435 176.870 -0.068 0.000 1.078 51 L CA 1.619 56.433 54.840 -0.043 0.000 0.749 51 L CB -0.568 41.468 42.059 -0.038 0.000 0.901 51 L HN 0.454 nan 8.230 nan 0.000 0.433 52 E N -0.404 119.761 120.200 -0.058 0.000 2.085 52 E HA -0.190 4.161 4.350 0.000 0.000 0.194 52 E C 2.314 178.853 176.600 -0.102 0.000 0.994 52 E CA 1.495 57.850 56.400 -0.076 0.000 0.801 52 E CB -0.042 29.634 29.700 -0.040 0.000 0.743 52 E HN 0.337 nan 8.360 nan 0.000 0.453 53 S N 0.531 116.191 115.700 -0.066 0.000 2.368 53 S HA -0.158 4.312 4.470 0.000 0.000 0.225 53 S C 2.091 176.629 174.600 -0.104 0.000 1.030 53 S CA 0.960 59.123 58.200 -0.062 0.000 0.999 53 S CB -0.170 63.017 63.200 -0.021 0.000 0.844 53 S HN 0.394 nan 8.310 nan 0.000 0.459 54 A N 1.386 124.147 122.820 -0.098 0.000 1.898 54 A HA -0.018 4.302 4.320 0.000 0.000 0.216 54 A C 2.062 179.534 177.584 -0.186 0.000 1.181 54 A CA 1.135 53.108 52.037 -0.108 0.000 0.620 54 A CB -0.699 18.256 19.000 -0.075 0.000 0.819 54 A HN 0.473 nan 8.150 nan 0.000 0.442 55 I N -0.156 120.272 120.570 -0.236 0.000 2.226 55 I HA -0.298 3.872 4.170 0.000 0.000 0.245 55 I C 2.970 178.696 176.117 -0.651 0.000 1.100 55 I CA 1.037 62.096 61.300 -0.402 0.000 1.374 55 I CB -0.320 37.456 38.000 -0.374 0.000 1.057 55 I HN 0.365 nan 8.210 nan 0.000 0.413 56 A N 1.091 123.584 122.820 -0.545 0.000 1.865 56 A HA -0.200 4.120 4.320 0.000 0.000 0.217 56 A C 2.308 179.345 177.584 -0.913 0.000 1.191 56 A CA 1.661 53.231 52.037 -0.779 0.000 0.623 56 A CB -0.912 17.792 19.000 -0.492 0.000 0.826 56 A HN 0.369 nan 8.150 nan 0.000 0.444 57 I N -0.045 120.274 120.570 -0.419 0.000 2.208 57 I HA -0.255 3.915 4.170 0.000 0.000 0.245 57 I C 2.198 178.235 176.117 -0.133 0.000 1.097 57 I CA 0.975 62.172 61.300 -0.171 0.000 1.363 57 I CB -0.264 37.708 38.000 -0.047 0.000 1.051 57 I HN 0.270 nan 8.210 nan 0.000 0.413 58 I N 0.257 120.733 120.570 -0.157 0.000 2.226 58 I HA -0.300 3.870 4.170 0.000 0.000 0.245 58 I C 2.475 178.609 176.117 0.029 0.000 1.100 58 I CA 1.886 63.155 61.300 -0.053 0.000 1.374 58 I CB -1.555 36.414 38.000 -0.051 0.000 1.057 58 I HN 0.378 nan 8.210 nan 0.000 0.413 59 H N -0.661 118.294 119.070 -0.191 0.000 2.321 59 H HA -0.213 4.343 4.556 0.000 0.000 0.300 59 H C 2.266 177.588 175.328 -0.009 0.000 1.087 59 H CA 1.553 57.520 56.048 -0.135 0.000 1.319 59 H CB -0.044 29.589 29.762 -0.215 0.000 1.379 59 H HN 0.229 nan 8.280 nan 0.000 0.501 60 Y N -0.049 120.337 120.300 0.143 0.000 2.224 60 Y HA -0.148 4.402 4.550 0.000 0.000 0.289 60 Y C 2.485 178.415 175.900 0.049 0.000 1.146 60 Y CA 0.447 58.592 58.100 0.074 0.000 1.182 60 Y CB -0.603 37.887 38.460 0.050 0.000 0.983 60 Y HN 0.033 nan 8.280 nan 0.000 0.524 61 V N -1.390 118.632 119.914 0.181 0.000 2.672 61 V HA 0.087 4.207 4.120 0.000 0.000 0.242 61 V C 2.154 178.294 176.094 0.076 0.000 1.059 61 V CA 1.305 63.673 62.300 0.113 0.000 1.081 61 V CB -0.632 31.241 31.823 0.084 0.000 0.752 61 V HN 0.307 nan 8.190 nan 0.000 0.472 62 A N -0.980 121.880 122.820 0.066 0.000 2.197 62 A HA 0.583 4.903 4.320 0.000 0.000 0.210 62 A C 1.362 178.972 177.584 0.044 0.000 1.180 62 A CA 0.856 52.922 52.037 0.047 0.000 0.846 62 A CB -0.151 18.871 19.000 0.037 0.000 0.884 62 A HN 1.046 nan 8.150 nan 0.000 0.487 63 G N 0.000 108.836 108.800 0.061 0.000 5.446 63 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 63 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 63 G CA 0.000 45.117 45.100 0.029 0.000 0.502 63 G HN 0.000 nan 8.290 nan 0.000 0.925