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 3ddt_1_B DATA FIRST_RESID -2 DATA SEQUENCE GAMGSHPMCK EHEDEKINIY CLTCEVPTCS MCKVFGIHKA CEVAPLQ 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -2 G C 0.000 174.903 174.900 0.004 0.000 0.946 -2 G CA 0.000 45.102 45.100 0.004 0.000 0.502 -1 A N 1.173 123.996 122.820 0.005 0.000 2.566 -1 A HA 0.882 5.202 4.320 -0.000 0.000 0.292 -1 A C 0.324 177.911 177.584 0.005 0.000 1.112 -1 A CA -0.166 51.875 52.037 0.006 0.000 0.707 -1 A CB 1.265 20.270 19.000 0.008 0.000 1.302 -1 A HN 1.945 nan 8.150 nan 0.000 0.409 0 M N 0.640 120.243 119.600 0.005 0.000 2.081 0 M HA 0.476 4.956 4.480 -0.000 0.000 0.259 0 M C 0.714 177.017 176.300 0.005 0.000 1.274 0 M CA 0.572 55.874 55.300 0.004 0.000 1.103 0 M CB -0.284 32.320 32.600 0.006 0.000 1.349 0 M HN 0.819 nan 8.290 nan 0.000 0.435 1 G N 0.676 109.478 108.800 0.003 0.000 2.491 1 G HA2 0.421 4.380 3.960 -0.000 0.000 0.238 1 G HA3 0.421 4.380 3.960 -0.000 0.000 0.238 1 G C -0.426 174.483 174.900 0.014 0.000 1.277 1 G CA -0.094 45.007 45.100 0.001 0.000 0.851 1 G HN 1.001 nan 8.290 nan 0.000 0.573 2 S N 0.191 115.902 115.700 0.018 0.000 2.697 2 S HA 0.504 4.974 4.470 -0.000 0.000 0.289 2 S C -0.949 173.688 174.600 0.062 0.000 1.149 2 S CA -1.003 57.226 58.200 0.049 0.000 0.850 2 S CB 1.954 65.184 63.200 0.050 0.000 1.151 2 S HN 0.745 nan 8.310 nan 0.000 0.491 3 H N 1.624 120.702 119.070 0.014 0.000 2.552 3 H HA 0.494 5.050 4.556 -0.000 0.000 0.311 3 H C -2.653 172.687 175.328 0.021 0.000 1.071 3 H CA -1.457 54.601 56.048 0.016 0.000 1.307 3 H CB 0.905 30.677 29.762 0.017 0.000 1.416 3 H HN 0.426 nan 8.280 nan 0.000 0.464 4 P HA -0.007 nan 4.420 nan 0.000 0.264 4 P C -0.204 177.227 177.300 0.218 0.000 1.183 4 P CA 0.199 63.388 63.100 0.147 0.000 0.763 4 P CB 0.516 32.261 31.700 0.075 0.000 0.807 5 M N 1.380 121.058 119.600 0.130 0.000 2.578 5 M HA 0.232 4.712 4.480 -0.000 0.000 0.321 5 M C 0.034 176.392 176.300 0.096 0.000 1.182 5 M CA -1.071 54.292 55.300 0.105 0.000 0.965 5 M CB 1.500 34.144 32.600 0.075 0.000 1.694 5 M HN 0.333 nan 8.290 nan 0.000 0.461 6 C N 3.239 122.602 119.300 0.106 0.000 2.653 6 C HA 0.122 4.581 4.460 -0.000 0.000 0.421 6 C C 1.859 176.891 174.990 0.071 0.000 1.334 6 C CA -0.068 59.019 59.018 0.115 0.000 1.885 6 C CB 0.052 27.910 27.740 0.197 0.000 2.645 6 C HN 0.778 nan 8.230 nan 0.000 0.601 7 K N 2.873 123.300 120.400 0.045 0.000 2.057 7 K HA -0.068 4.252 4.320 -0.000 0.000 0.207 7 K C 1.932 178.508 176.600 -0.041 0.000 1.049 7 K CA 1.728 58.020 56.287 0.009 0.000 0.931 7 K CB -0.154 32.350 32.500 0.007 0.000 0.714 7 K HN 0.754 nan 8.250 nan 0.000 0.440 8 E N 0.195 120.335 120.200 -0.099 0.000 2.072 8 E HA -0.096 4.254 4.350 -0.000 0.000 0.190 8 E C 0.237 176.591 176.600 -0.410 0.000 0.982 8 E CA 1.008 57.231 56.400 -0.296 0.000 0.803 8 E CB -0.270 29.160 29.700 -0.450 0.000 0.755 8 E HN 0.495 nan 8.360 nan 0.000 0.453 9 H N 0.504 119.597 119.070 0.039 0.000 2.683 9 H HA 0.240 4.795 4.556 -0.000 0.000 0.270 9 H C 0.535 175.880 175.328 0.029 0.000 1.201 9 H CA -0.202 55.867 56.048 0.035 0.000 1.277 9 H CB 0.824 30.616 29.762 0.052 0.000 1.400 9 H HN 0.034 nan 8.280 nan 0.000 0.504 10 E N 1.265 121.519 120.200 0.089 0.000 2.204 10 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 10 E C 0.807 177.444 176.600 0.060 0.000 0.989 10 E CA 0.807 57.243 56.400 0.060 0.000 0.824 10 E CB 0.285 30.004 29.700 0.032 0.000 0.756 10 E HN 0.523 nan 8.360 nan 0.000 0.477 11 D N 0.525 120.966 120.400 0.068 0.000 2.328 11 D HA -0.010 4.630 4.640 -0.000 0.000 0.221 11 D C -0.302 176.020 176.300 0.036 0.000 1.072 11 D CA 0.255 54.280 54.000 0.043 0.000 0.850 11 D CB 0.288 41.107 40.800 0.033 0.000 0.922 11 D HN -0.048 nan 8.370 nan 0.000 0.516 12 E N 0.562 120.798 120.200 0.061 0.000 2.166 12 E HA 0.242 4.592 4.350 -0.000 0.000 0.275 12 E C -0.129 176.483 176.600 0.020 0.000 0.941 12 E CA -0.549 55.871 56.400 0.034 0.000 0.784 12 E CB 1.823 31.557 29.700 0.056 0.000 1.115 12 E HN 0.077 nan 8.360 nan 0.000 0.399 13 K N 1.825 122.191 120.400 -0.058 0.000 2.326 13 K HA 0.206 4.526 4.320 -0.000 0.000 0.275 13 K C 0.323 176.936 176.600 0.021 0.000 1.018 13 K CA -0.498 55.718 56.287 -0.119 0.000 0.962 13 K CB 0.689 32.880 32.500 -0.516 0.000 0.953 13 K HN 0.316 nan 8.250 nan 0.000 0.475 14 I N 4.839 125.505 120.570 0.161 0.000 2.576 14 I HA -0.094 4.075 4.170 -0.000 0.000 0.288 14 I C 0.608 176.871 176.117 0.243 0.000 1.126 14 I CA 0.604 62.014 61.300 0.184 0.000 1.362 14 I CB -0.858 37.249 38.000 0.177 0.000 1.419 14 I HN 0.704 nan 8.210 nan 0.000 0.533 15 N N 6.768 125.547 118.700 0.132 0.000 2.118 15 N HA 0.155 4.895 4.740 -0.000 0.000 0.226 15 N C -0.217 175.343 175.510 0.083 0.000 1.305 15 N CA -0.240 52.881 53.050 0.119 0.000 0.890 15 N CB 0.401 38.912 38.487 0.040 0.000 1.118 15 N HN 0.567 nan 8.380 nan 0.000 0.511 16 I N -4.507 116.108 120.570 0.075 0.000 3.174 16 I HA 0.654 4.823 4.170 -0.000 0.000 0.313 16 I C -1.697 174.483 176.117 0.105 0.000 1.155 16 I CA -1.506 59.833 61.300 0.066 0.000 0.977 16 I CB 2.171 40.179 38.000 0.014 0.000 1.248 16 I HN -0.177 nan 8.210 nan 0.000 0.453 17 Y N 3.203 123.474 120.300 -0.047 0.000 2.331 17 Y HA 0.490 5.040 4.550 0.000 0.000 0.334 17 Y C -0.470 175.374 175.900 -0.094 0.000 0.960 17 Y CA -1.241 56.820 58.100 -0.064 0.000 1.130 17 Y CB 1.511 39.947 38.460 -0.040 0.000 1.164 17 Y HN 0.951 nan 8.280 nan 0.000 0.458 18 C N 8.558 127.468 119.300 -0.649 0.000 2.520 18 C HA 0.204 4.664 4.460 -0.000 0.000 0.369 18 C C 1.563 176.177 174.990 -0.626 0.000 1.244 18 C CA -0.264 58.423 59.018 -0.552 0.000 1.677 18 C CB -1.842 25.514 27.740 -0.640 0.000 2.324 18 C HN 1.112 nan 8.230 nan 0.000 0.557 19 L N 4.329 125.390 121.223 -0.270 0.000 2.275 19 L HA -0.063 4.277 4.340 -0.000 0.000 0.215 19 L C 2.512 179.330 176.870 -0.086 0.000 1.119 19 L CA 1.372 56.160 54.840 -0.087 0.000 0.790 19 L CB -0.318 41.769 42.059 0.047 0.000 0.919 19 L HN 0.773 nan 8.230 nan 0.000 0.443 20 T N -1.662 112.828 114.554 -0.106 0.000 2.770 20 T HA -0.121 4.229 4.350 -0.000 0.000 0.258 20 T C 1.734 176.402 174.700 -0.054 0.000 1.039 20 T CA 1.155 63.224 62.100 -0.051 0.000 1.143 20 T CB -0.183 68.673 68.868 -0.019 0.000 0.866 20 T HN 0.371 nan 8.240 nan 0.000 0.428 21 C N 1.543 120.791 119.300 -0.088 0.000 2.562 21 C HA 0.177 4.636 4.460 -0.000 0.000 0.266 21 C C 0.646 175.567 174.990 -0.114 0.000 1.382 21 C CA -0.512 58.476 59.018 -0.051 0.000 1.742 21 C CB -0.967 26.803 27.740 0.050 0.000 1.812 21 C HN 0.532 nan 8.230 nan 0.000 0.559 22 E N 0.311 120.372 120.200 -0.232 0.000 2.252 22 E HA -0.177 4.173 4.350 -0.000 0.000 0.218 22 E C -0.420 176.038 176.600 -0.237 0.000 1.253 22 E CA 1.060 57.324 56.400 -0.227 0.000 0.705 22 E CB -1.692 28.024 29.700 0.026 0.000 1.172 22 E HN 0.731 nan 8.360 nan 0.000 0.369 23 V N -3.522 116.073 119.914 -0.531 0.000 3.012 23 V HA 0.741 4.861 4.120 -0.000 0.000 0.307 23 V C -2.610 173.315 176.094 -0.282 0.000 1.166 23 V CA -2.254 59.916 62.300 -0.216 0.000 0.974 23 V CB 2.711 34.478 31.823 -0.093 0.000 1.040 23 V HN -0.109 nan 8.190 nan 0.000 0.428 24 P HA 0.459 nan 4.420 nan 0.000 0.275 24 P C -0.396 176.902 177.300 -0.003 0.000 1.228 24 P CA 0.480 63.648 63.100 0.113 0.000 0.786 24 P CB 1.670 33.470 31.700 0.166 0.000 0.927 25 T N 0.467 115.012 114.554 -0.015 0.000 2.648 25 T HA 0.473 4.823 4.350 -0.000 0.000 0.304 25 T C -1.183 173.547 174.700 0.049 0.000 1.312 25 T CA -0.438 61.663 62.100 0.002 0.000 1.023 25 T CB 0.383 69.171 68.868 -0.134 0.000 1.612 25 T HN 0.708 nan 8.240 nan 0.000 0.487 26 C N 1.176 120.529 119.300 0.088 0.000 2.470 26 C HA 0.826 5.286 4.460 -0.000 0.000 0.341 26 C C 2.270 177.274 174.990 0.022 0.000 1.190 26 C CA 0.344 59.403 59.018 0.067 0.000 1.904 26 C CB 0.626 28.426 27.740 0.100 0.000 2.354 26 C HN 1.016 nan 8.230 nan 0.000 0.509 27 S N 2.236 117.927 115.700 -0.015 0.000 2.419 27 S HA -0.153 4.316 4.470 -0.000 0.000 0.233 27 S C 1.533 176.079 174.600 -0.091 0.000 1.016 27 S CA 1.352 59.524 58.200 -0.046 0.000 0.974 27 S CB -0.405 62.767 63.200 -0.047 0.000 0.786 27 S HN 0.797 nan 8.310 nan 0.000 0.492 28 M N 0.960 120.469 119.600 -0.151 0.000 2.319 28 M HA 0.061 4.541 4.480 -0.000 0.000 0.265 28 M C 2.253 178.423 176.300 -0.216 0.000 1.068 28 M CA 0.529 55.665 55.300 -0.274 0.000 1.118 28 M CB -1.777 30.450 32.600 -0.622 0.000 1.395 28 M HN 0.466 nan 8.290 nan 0.000 0.435 29 C N 0.320 119.600 119.300 -0.032 0.000 2.435 29 C HA -0.121 4.338 4.460 -0.000 0.000 0.279 29 C C 2.799 177.879 174.990 0.149 0.000 1.321 29 C CA 0.899 60.057 59.018 0.233 0.000 1.752 29 C CB -0.748 27.218 27.740 0.376 0.000 1.959 29 C HN 0.490 nan 8.230 nan 0.000 0.500 30 K N 1.216 121.650 120.400 0.056 0.000 2.044 30 K HA -0.007 4.313 4.320 -0.000 0.000 0.204 30 K C 1.746 178.288 176.600 -0.097 0.000 1.049 30 K CA 1.569 57.861 56.287 0.009 0.000 0.945 30 K CB -0.599 31.886 32.500 -0.024 0.000 0.724 30 K HN 0.247 nan 8.250 nan 0.000 0.440 31 V N 0.083 119.865 119.914 -0.220 0.000 2.307 31 V HA -0.123 3.997 4.120 -0.000 0.000 0.245 31 V C 1.457 177.181 176.094 -0.617 0.000 1.045 31 V CA 1.893 63.875 62.300 -0.530 0.000 1.024 31 V CB -0.469 30.837 31.823 -0.861 0.000 0.651 31 V HN 0.236 nan 8.190 nan 0.000 0.449 32 F N -1.042 118.904 119.950 -0.007 0.000 2.817 32 F HA 0.540 5.067 4.527 -0.000 0.000 0.333 32 F C 1.236 177.067 175.800 0.052 0.000 1.085 32 F CA 0.206 58.218 58.000 0.019 0.000 1.170 32 F CB -0.051 38.961 39.000 0.021 0.000 1.066 32 F HN 0.132 nan 8.300 nan 0.000 0.564 33 G N 0.731 109.660 108.800 0.216 0.000 3.008 33 G HA2 0.354 4.314 3.960 -0.000 0.000 0.181 33 G HA3 0.354 4.314 3.960 -0.000 0.000 0.181 33 G C 0.994 175.931 174.900 0.063 0.000 1.309 33 G CA -0.211 45.004 45.100 0.191 0.000 1.009 33 G HN 0.172 nan 8.290 nan 0.000 0.584 34 I N -2.175 118.376 120.570 -0.030 0.000 3.176 34 I HA 0.111 4.281 4.170 -0.000 0.000 0.275 34 I C 0.864 176.792 176.117 -0.316 0.000 1.298 34 I CA 0.872 62.056 61.300 -0.192 0.000 1.445 34 I CB -0.206 37.614 38.000 -0.299 0.000 1.075 34 I HN 0.223 nan 8.210 nan 0.000 0.482 35 H N 2.383 121.467 119.070 0.023 0.000 2.505 35 H HA 0.168 4.724 4.556 0.000 0.000 0.286 35 H C 1.355 176.673 175.328 -0.016 0.000 1.072 35 H CA 0.185 56.230 56.048 -0.006 0.000 1.141 35 H CB 0.187 29.938 29.762 -0.018 0.000 1.550 35 H HN 0.579 nan 8.280 nan 0.000 0.547 36 K N 0.563 120.995 120.400 0.053 0.000 2.113 36 K HA -0.077 4.243 4.320 -0.000 0.000 0.208 36 K C 2.077 178.684 176.600 0.011 0.000 1.047 36 K CA 1.447 57.743 56.287 0.016 0.000 0.928 36 K CB -0.070 32.433 32.500 0.005 0.000 0.716 36 K HN 0.059 nan 8.250 nan 0.000 0.446 37 A N 1.158 123.988 122.820 0.018 0.000 2.119 37 A HA 0.052 4.372 4.320 -0.000 0.000 0.217 37 A C 0.996 178.591 177.584 0.018 0.000 1.153 37 A CA 0.393 52.438 52.037 0.012 0.000 0.692 37 A CB -0.530 18.475 19.000 0.008 0.000 0.799 37 A HN 0.484 nan 8.150 nan 0.000 0.458 38 C N -0.047 119.277 119.300 0.040 0.000 2.500 38 C HA 0.459 4.918 4.460 -0.000 0.000 0.367 38 C C 0.659 175.650 174.990 0.001 0.000 1.283 38 C CA -0.887 58.149 59.018 0.030 0.000 2.456 38 C CB 0.365 28.143 27.740 0.063 0.000 2.457 38 C HN 0.650 nan 8.230 nan 0.000 0.632 39 E N 0.559 120.752 120.200 -0.011 0.000 2.283 39 E HA 0.556 4.906 4.350 -0.000 0.000 0.278 39 E C -0.696 175.883 176.600 -0.035 0.000 1.027 39 E CA -0.265 56.126 56.400 -0.016 0.000 0.843 39 E CB 0.907 30.603 29.700 -0.006 0.000 1.062 39 E HN 0.652 nan 8.360 nan 0.000 0.401 40 V N -0.037 119.862 119.914 -0.026 0.000 3.159 40 V HA 0.978 5.098 4.120 -0.000 0.000 0.308 40 V C -1.068 175.033 176.094 0.011 0.000 1.190 40 V CA -0.536 61.745 62.300 -0.031 0.000 1.037 40 V CB 1.349 33.141 31.823 -0.053 0.000 1.060 40 V HN 0.829 nan 8.190 nan 0.000 0.437 41 A N 1.891 124.738 122.820 0.045 0.000 2.556 41 A HA 1.048 5.368 4.320 -0.000 0.000 0.294 41 A C -3.252 174.367 177.584 0.059 0.000 1.091 41 A CA -1.825 50.244 52.037 0.053 0.000 0.704 41 A CB 1.864 20.908 19.000 0.074 0.000 1.300 41 A HN 0.756 nan 8.150 nan 0.000 0.406 42 P HA 0.340 nan 4.420 nan 0.000 0.275 42 P C 0.629 177.956 177.300 0.046 0.000 1.227 42 P CA -0.318 62.806 63.100 0.039 0.000 0.781 42 P CB 0.546 32.260 31.700 0.023 0.000 0.906 43 L N 1.113 122.370 121.223 0.056 0.000 2.093 43 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 43 L C 1.213 178.096 176.870 0.021 0.000 1.085 43 L CA 0.911 55.773 54.840 0.037 0.000 0.755 43 L CB -0.826 41.267 42.059 0.056 0.000 0.904 43 L HN 0.619 nan 8.230 nan 0.000 0.435 44 Q N 0.000 119.821 119.800 0.035 0.000 0.000 44 Q HA 0.000 4.340 4.340 -0.000 0.000 0.000 44 Q CA 0.000 55.819 55.803 0.026 0.000 0.000 44 Q CB 0.000 28.746 28.738 0.013 0.000 0.000 44 Q HN 0.000 nan 8.270 nan 0.000 0.000