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 1lpz_1_A DATA FIRST_RESID 1 DATA SEQUENCE cSLDNGDcDQ FcHEEQNSVV cScARGYTLA DNGKAcIPTG PYPCGKQTLE 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.099 174.090 0.014 0.000 1.270 1 c CA 0.000 56.337 56.329 0.013 0.000 1.963 1 c CB 0.000 42.527 42.510 0.028 0.000 2.134 2 S N 0.637 116.342 115.700 0.008 0.000 2.470 2 S HA 0.118 4.587 4.470 -0.000 0.000 0.225 2 S C 0.361 174.965 174.600 0.006 0.000 1.006 2 S CA 0.556 58.761 58.200 0.008 0.000 0.934 2 S CB -0.080 63.123 63.200 0.005 0.000 0.778 2 S HN 0.462 nan 8.310 nan 0.000 0.517 3 L N 2.810 124.035 121.223 0.004 0.000 2.288 3 L HA 0.368 4.708 4.340 -0.000 0.000 0.283 3 L C -0.384 176.489 176.870 0.004 0.000 1.072 3 L CA 0.118 54.960 54.840 0.003 0.000 0.862 3 L CB -0.215 41.844 42.059 0.000 0.000 1.245 3 L HN -0.028 nan 8.230 nan 0.000 0.432 4 D N 3.436 123.839 120.400 0.005 0.000 2.708 4 D HA -0.293 4.347 4.640 -0.000 0.000 0.236 4 D C 0.821 177.125 176.300 0.007 0.000 1.146 4 D CA 1.363 55.367 54.000 0.005 0.000 0.662 4 D CB -1.017 39.784 40.800 0.002 0.000 1.059 4 D HN 0.952 nan 8.370 nan 0.000 0.428 5 N N -1.021 117.686 118.700 0.012 0.000 2.713 5 N HA -0.246 4.494 4.740 -0.000 0.000 0.251 5 N C 0.998 176.519 175.510 0.018 0.000 1.117 5 N CA 2.558 55.620 53.050 0.019 0.000 0.770 5 N CB -1.189 37.309 38.487 0.020 0.000 1.137 5 N HN 1.190 nan 8.380 nan 0.000 0.566 6 G N -0.566 108.240 108.800 0.011 0.000 2.155 6 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.257 6 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.257 6 G C 0.457 175.360 174.900 0.005 0.000 0.983 6 G CA 0.913 46.018 45.100 0.007 0.000 0.676 6 G HN 1.010 nan 8.290 nan 0.000 0.528 7 D N -2.674 117.728 120.400 0.004 0.000 3.006 7 D HA -0.194 4.446 4.640 -0.000 0.000 0.205 7 D C 0.924 177.222 176.300 -0.003 0.000 1.075 7 D CA 1.292 55.292 54.000 -0.000 0.000 1.000 7 D CB -1.760 39.039 40.800 -0.001 0.000 1.097 7 D HN 0.908 nan 8.370 nan 0.000 0.426 8 c N 0.102 118.702 118.600 -0.000 0.000 2.595 8 c HA 0.281 4.851 4.570 -0.000 0.000 0.384 8 c C 1.937 176.010 174.090 -0.029 0.000 1.289 8 c CA -0.630 55.694 56.329 -0.009 0.000 2.372 8 c CB 0.796 43.310 42.510 0.007 0.000 2.593 8 c HN 0.230 nan 8.230 nan 0.000 0.639 9 D N -0.717 119.647 120.400 -0.059 0.000 2.162 9 D HA 0.006 4.646 4.640 -0.000 0.000 0.205 9 D C 1.544 177.768 176.300 -0.128 0.000 0.964 9 D CA 1.297 55.246 54.000 -0.086 0.000 0.847 9 D CB 0.257 40.993 40.800 -0.107 0.000 0.988 9 D HN 0.689 nan 8.370 nan 0.000 0.480 10 Q N -0.978 118.715 119.800 -0.178 0.000 3.074 10 Q HA 0.237 4.577 4.340 -0.000 0.000 0.208 10 Q C -0.295 175.687 176.000 -0.031 0.000 1.167 10 Q CA -0.768 54.889 55.803 -0.245 0.000 0.323 10 Q CB 0.056 28.405 28.738 -0.648 0.000 5.787 10 Q HN -0.043 nan 8.270 nan 0.000 0.307 11 F N 1.269 121.190 119.950 -0.048 0.000 2.607 11 F HA 0.091 4.618 4.527 -0.000 0.000 0.374 11 F C 0.343 176.147 175.800 0.007 0.000 1.104 11 F CA -1.026 56.964 58.000 -0.017 0.000 1.296 11 F CB 0.026 39.018 39.000 -0.015 0.000 1.085 11 F HN 0.247 nan 8.300 nan 0.000 0.584 12 c N 4.352 123.089 118.600 0.228 0.000 2.441 12 c HA 0.709 5.278 4.570 -0.000 0.000 0.318 12 c C -1.066 173.134 174.090 0.183 0.000 1.222 12 c CA -0.337 56.083 56.329 0.152 0.000 1.474 12 c CB 0.505 43.070 42.510 0.092 0.000 2.125 12 c HN 0.897 nan 8.230 nan 0.000 0.479 13 H N 2.376 121.473 119.070 0.045 0.000 2.856 13 H HA 0.420 4.976 4.556 -0.000 0.000 0.355 13 H C -0.907 174.431 175.328 0.018 0.000 1.079 13 H CA -0.226 55.836 56.048 0.023 0.000 1.240 13 H CB 1.244 31.017 29.762 0.019 0.000 1.701 13 H HN 0.724 nan 8.280 nan 0.000 0.527 14 E N 3.632 123.509 120.200 -0.538 0.000 1.932 14 E HA 0.080 4.430 4.350 -0.000 0.000 0.275 14 E C -0.557 175.617 176.600 -0.710 0.000 1.159 14 E CA -0.153 55.982 56.400 -0.441 0.000 0.905 14 E CB 0.587 30.158 29.700 -0.215 0.000 1.059 14 E HN 0.452 nan 8.360 nan 0.000 0.400 15 E N 3.495 123.414 120.200 -0.469 0.000 1.936 15 E HA -0.006 4.343 4.350 -0.000 0.000 0.267 15 E C -0.581 175.947 176.600 -0.120 0.000 1.076 15 E CA -0.196 56.043 56.400 -0.268 0.000 0.870 15 E CB 0.155 29.808 29.700 -0.078 0.000 1.093 15 E HN 0.311 nan 8.360 nan 0.000 0.411 16 Q N 2.993 122.737 119.800 -0.094 0.000 2.459 16 Q HA -0.316 4.024 4.340 -0.000 0.000 0.322 16 Q C -0.495 175.474 176.000 -0.053 0.000 1.427 16 Q CA 0.603 56.378 55.803 -0.047 0.000 0.861 16 Q CB -1.471 27.255 28.738 -0.020 0.000 1.137 16 Q HN 0.927 nan 8.270 nan 0.000 0.394 17 N N -0.597 118.062 118.700 -0.069 0.000 5.488 17 N HA -0.220 4.520 4.740 -0.000 0.000 0.373 17 N C -0.594 174.878 175.510 -0.063 0.000 1.258 17 N CA 1.371 54.387 53.050 -0.057 0.000 2.561 17 N CB -0.312 38.155 38.487 -0.034 0.000 0.565 17 N HN 0.763 nan 8.380 nan 0.000 0.714 18 S N -1.270 114.399 115.700 -0.052 0.000 3.522 18 S HA -0.153 4.317 4.470 -0.000 0.000 0.829 18 S C -0.433 174.129 174.600 -0.064 0.000 1.219 18 S CA 0.229 58.403 58.200 -0.045 0.000 1.016 18 S CB -0.316 62.864 63.200 -0.033 0.000 0.587 18 S HN 0.746 nan 8.310 nan 0.000 0.357 19 V N 3.944 123.832 119.914 -0.043 0.000 2.617 19 V HA 0.743 4.862 4.120 -0.000 0.000 0.298 19 V C 0.179 176.260 176.094 -0.021 0.000 1.048 19 V CA -0.310 61.967 62.300 -0.039 0.000 0.964 19 V CB 1.824 33.637 31.823 -0.016 0.000 1.004 19 V HN 0.794 nan 8.190 nan 0.000 0.466 20 V N 2.867 122.779 119.914 -0.004 0.000 2.532 20 V HA 0.301 4.420 4.120 -0.000 0.000 0.294 20 V C -0.250 175.887 176.094 0.072 0.000 1.036 20 V CA -0.539 61.781 62.300 0.033 0.000 0.876 20 V CB 1.485 33.336 31.823 0.046 0.000 1.012 20 V HN 1.020 nan 8.190 nan 0.000 0.432 21 c N 3.450 122.084 118.600 0.057 0.000 2.422 21 c HA 0.923 5.493 4.570 -0.000 0.000 0.364 21 c C 0.834 174.970 174.090 0.076 0.000 1.251 21 c CA -0.266 56.103 56.329 0.066 0.000 2.441 21 c CB 1.021 43.547 42.510 0.026 0.000 2.393 21 c HN 1.033 nan 8.230 nan 0.000 0.606 22 S N -0.449 115.301 115.700 0.083 0.000 2.643 22 S HA 0.783 5.253 4.470 -0.000 0.000 0.270 22 S C -1.206 173.337 174.600 -0.095 0.000 1.166 22 S CA -0.692 57.555 58.200 0.078 0.000 0.815 22 S CB 0.562 63.879 63.200 0.195 0.000 1.139 22 S HN 0.865 nan 8.310 nan 0.000 0.472 23 c N 0.825 119.335 118.600 -0.150 0.000 2.971 23 c HA 0.984 5.554 4.570 -0.000 0.000 0.310 23 c C 1.019 174.880 174.090 -0.382 0.000 1.285 23 c CA -0.452 55.601 56.329 -0.461 0.000 1.593 23 c CB 0.965 43.338 42.510 -0.228 0.000 2.076 23 c HN 1.265 nan 8.230 nan 0.000 0.472 24 A N 0.849 123.326 122.820 -0.571 0.000 2.327 24 A HA 0.502 4.822 4.320 -0.000 0.000 0.255 24 A C 0.233 177.894 177.584 0.128 0.000 1.099 24 A CA -0.134 51.855 52.037 -0.080 0.000 0.801 24 A CB 0.107 19.054 19.000 -0.089 0.000 1.062 24 A HN 0.882 nan 8.150 nan 0.000 0.496 25 R N -0.434 120.170 120.500 0.173 0.000 2.522 25 R HA 0.356 4.696 4.340 -0.000 0.000 0.284 25 R C 1.187 177.593 176.300 0.176 0.000 1.032 25 R CA 1.418 57.608 56.100 0.150 0.000 1.049 25 R CB 0.111 30.480 30.300 0.115 0.000 0.956 25 R HN 1.470 nan 8.270 nan 0.000 0.422 26 G N 1.355 110.224 108.800 0.115 0.000 2.179 26 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.220 26 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.220 26 G C -0.681 174.153 174.900 -0.109 0.000 0.990 26 G CA -0.508 44.599 45.100 0.013 0.000 0.646 26 G HN 0.517 nan 8.290 nan 0.000 0.517 27 Y N 0.611 120.894 120.300 -0.029 0.000 2.562 27 Y HA 0.690 5.239 4.550 -0.001 0.000 0.343 27 Y C 0.552 176.429 175.900 -0.038 0.000 1.025 27 Y CA -0.059 58.012 58.100 -0.048 0.000 1.082 27 Y CB 2.365 40.772 38.460 -0.088 0.000 1.264 27 Y HN 0.329 nan 8.280 nan 0.000 0.478 28 T N 0.135 114.763 114.554 0.123 0.000 2.881 28 T HA 0.449 4.798 4.350 -0.000 0.000 0.290 28 T C -1.156 173.579 174.700 0.057 0.000 1.000 28 T CA -0.834 61.304 62.100 0.064 0.000 0.978 28 T CB 1.313 70.198 68.868 0.027 0.000 0.997 28 T HN 0.450 nan 8.240 nan 0.000 0.443 29 L N 3.444 124.690 121.223 0.037 0.000 2.499 29 L HA 0.532 4.872 4.340 -0.000 0.000 0.273 29 L C 0.897 177.779 176.870 0.020 0.000 1.195 29 L CA 0.415 55.268 54.840 0.022 0.000 0.882 29 L CB -0.504 41.566 42.059 0.018 0.000 1.133 29 L HN 1.046 nan 8.230 nan 0.000 0.483 30 A N 3.762 126.591 122.820 0.016 0.000 2.325 30 A HA 0.063 4.382 4.320 -0.000 0.000 0.260 30 A C 1.121 178.711 177.584 0.009 0.000 1.133 30 A CA 0.370 52.414 52.037 0.012 0.000 0.801 30 A CB -0.110 18.896 19.000 0.009 0.000 1.092 30 A HN 0.882 nan 8.150 nan 0.000 0.504 31 D N -0.270 120.134 120.400 0.006 0.000 2.149 31 D HA -0.183 4.456 4.640 -0.000 0.000 0.198 31 D C 1.473 177.776 176.300 0.005 0.000 0.990 31 D CA 1.960 55.963 54.000 0.005 0.000 0.839 31 D CB -0.153 40.649 40.800 0.003 0.000 0.948 31 D HN 0.672 nan 8.370 nan 0.000 0.460 32 N N -0.248 118.455 118.700 0.004 0.000 2.573 32 N HA -0.030 4.710 4.740 -0.000 0.000 0.187 32 N C 1.468 176.981 175.510 0.004 0.000 1.107 32 N CA 1.230 54.282 53.050 0.003 0.000 0.918 32 N CB -0.677 37.811 38.487 0.001 0.000 0.966 32 N HN 0.204 nan 8.380 nan 0.000 0.448 33 G N -0.542 108.261 108.800 0.006 0.000 2.153 33 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.252 33 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.252 33 G C 0.664 175.568 174.900 0.006 0.000 0.994 33 G CA 0.958 46.063 45.100 0.009 0.000 0.698 33 G HN 0.561 nan 8.290 nan 0.000 0.521 34 K N -0.754 119.646 120.400 0.001 0.000 2.606 34 K HA 0.574 4.894 4.320 -0.000 0.000 0.199 34 K C 1.505 178.095 176.600 -0.017 0.000 1.403 34 K CA 0.307 56.591 56.287 -0.006 0.000 1.011 34 K CB 0.308 32.805 32.500 -0.004 0.000 1.623 34 K HN 0.569 nan 8.250 nan 0.000 0.512 35 A N 1.198 124.011 122.820 -0.011 0.000 2.406 35 A HA 0.309 4.629 4.320 -0.000 0.000 0.243 35 A C -0.252 177.328 177.584 -0.008 0.000 1.082 35 A CA -0.059 51.971 52.037 -0.012 0.000 0.786 35 A CB 0.174 19.174 19.000 0.000 0.000 1.029 35 A HN 0.444 nan 8.150 nan 0.000 0.495 36 c N 2.313 120.913 118.600 0.000 0.000 2.319 36 c HA 0.528 5.097 4.570 -0.000 0.000 0.323 36 c C -0.255 173.951 174.090 0.193 0.000 1.277 36 c CA -0.640 55.724 56.329 0.058 0.000 1.517 36 c CB -0.167 42.286 42.510 -0.094 0.000 2.206 36 c HN 0.576 nan 8.230 nan 0.000 0.486 37 I N 4.769 125.436 120.570 0.161 0.000 2.336 37 I HA 0.339 4.509 4.170 -0.000 0.000 0.292 37 I C -2.303 173.799 176.117 -0.026 0.000 0.991 37 I CA -2.826 58.520 61.300 0.078 0.000 1.227 37 I CB 1.017 39.029 38.000 0.019 0.000 1.366 37 I HN 0.249 nan 8.210 nan 0.000 0.466 38 P HA 0.140 nan 4.420 nan 0.000 0.268 38 P C 0.714 177.844 177.300 -0.284 0.000 1.204 38 P CA 0.142 62.929 63.100 -0.522 0.000 0.768 38 P CB 0.749 32.197 31.700 -0.421 0.000 0.842 39 T N 0.955 115.344 114.554 -0.277 0.000 3.067 39 T HA 0.196 4.546 4.350 -0.000 0.000 0.257 39 T C 0.856 175.483 174.700 -0.123 0.000 1.105 39 T CA 0.967 62.979 62.100 -0.145 0.000 1.104 39 T CB -0.087 68.723 68.868 -0.096 0.000 0.925 39 T HN 0.606 nan 8.240 nan 0.000 0.498 40 G N 0.519 109.226 108.800 -0.155 0.000 2.921 40 G HA2 0.501 4.460 3.960 -0.000 0.000 0.291 40 G HA3 0.501 4.460 3.960 -0.000 0.000 0.291 40 G C -2.150 172.661 174.900 -0.149 0.000 1.370 40 G CA -0.889 44.145 45.100 -0.111 0.000 0.847 40 G HN -0.151 nan 8.290 nan 0.000 0.532 41 P HA 0.061 nan 4.420 nan 0.000 0.217 41 P C -0.362 176.603 177.300 -0.560 0.000 1.151 41 P CA 1.020 63.939 63.100 -0.301 0.000 0.828 41 P CB 0.092 31.677 31.700 -0.191 0.000 0.788 42 Y N 0.176 120.443 120.300 -0.055 0.000 2.638 42 Y HA 0.289 4.839 4.550 -0.000 0.000 0.367 42 Y C -1.864 174.003 175.900 -0.055 0.000 1.001 42 Y CA -2.660 55.414 58.100 -0.042 0.000 1.133 42 Y CB -0.227 38.219 38.460 -0.023 0.000 1.199 42 Y HN 0.028 nan 8.280 nan 0.000 0.642 43 P HA 0.074 nan 4.420 nan 0.000 0.272 43 P C 0.223 177.566 177.300 0.071 0.000 1.223 43 P CA -0.265 62.767 63.100 -0.114 0.000 0.784 43 P CB 0.999 32.464 31.700 -0.391 0.000 0.923 44 C N -0.236 119.159 119.300 0.158 0.000 2.703 44 C HA 0.543 5.003 4.460 -0.000 0.000 0.411 44 C C 1.654 176.775 174.990 0.218 0.000 1.290 44 C CA 0.508 59.640 59.018 0.190 0.000 2.054 44 C CB -0.900 26.950 27.740 0.183 0.000 2.732 44 C HN 1.029 nan 8.230 nan 0.000 0.650 45 G N 1.804 110.685 108.800 0.135 0.000 2.189 45 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.267 45 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.267 45 G C -0.090 174.869 174.900 0.099 0.000 0.975 45 G CA 0.563 45.724 45.100 0.100 0.000 0.644 45 G HN 0.859 nan 8.290 nan 0.000 0.537 46 K N 0.988 121.458 120.400 0.117 0.000 2.213 46 K HA 0.411 4.731 4.320 -0.000 0.000 0.270 46 K C 0.669 177.318 176.600 0.082 0.000 1.002 46 K CA -0.412 55.930 56.287 0.093 0.000 0.868 46 K CB 1.258 33.809 32.500 0.084 0.000 1.093 46 K HN 0.521 nan 8.250 nan 0.000 0.454 47 Q N 0.904 120.741 119.800 0.062 0.000 2.352 47 Q HA 0.066 4.406 4.340 -0.000 0.000 0.260 47 Q C 0.068 176.110 176.000 0.069 0.000 0.976 47 Q CA 0.167 56.006 55.803 0.060 0.000 0.881 47 Q CB 0.527 29.290 28.738 0.042 0.000 1.235 47 Q HN 0.545 nan 8.270 nan 0.000 0.419 48 T N -0.025 114.584 114.554 0.091 0.000 2.761 48 T HA 0.323 4.673 4.350 -0.000 0.000 0.296 48 T C 0.503 175.250 174.700 0.078 0.000 0.934 48 T CA -0.649 61.524 62.100 0.122 0.000 1.091 48 T CB 0.305 69.294 68.868 0.202 0.000 0.896 48 T HN 0.434 nan 8.240 nan 0.000 0.515 49 L N 1.409 122.664 121.223 0.053 0.000 2.607 49 L HA 0.440 4.779 4.340 -0.000 0.000 0.228 49 L C 0.756 177.648 176.870 0.036 0.000 1.123 49 L CA -0.137 54.722 54.840 0.032 0.000 0.890 49 L CB -1.028 41.037 42.059 0.010 0.000 1.103 49 L HN 0.935 nan 8.230 nan 0.000 0.468 50 E N 0.000 120.238 120.200 0.064 0.000 0.000 50 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 50 E CA 0.000 56.446 56.400 0.076 0.000 0.000 50 E CB 0.000 29.719 29.700 0.032 0.000 0.000 50 E HN 0.000 nan 8.360 nan 0.000 0.000