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 1spw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDIYVCTVCG YEYDPAFEDL PDDWACPVCG ASKDAFEKQ 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 M HA 0.000 4.452 4.480 -0.047 0.000 0.227 1 M C 0.000 176.257 176.300 -0.072 0.000 1.140 1 M CA 0.000 55.264 55.300 -0.061 0.000 0.988 1 M CB 0.000 32.570 32.600 -0.050 0.000 1.302 2 D N -0.454 119.885 120.400 -0.101 0.000 3.899 2 D HA 0.059 4.624 4.640 -0.124 0.000 0.168 2 D C -2.050 174.199 176.300 -0.086 0.000 1.210 2 D CA 0.106 54.049 54.000 -0.095 0.000 1.557 2 D CB -0.210 40.560 40.800 -0.050 0.000 1.004 2 D HN -0.088 8.213 8.370 -0.115 0.000 0.866 3 I N -2.474 117.988 120.570 -0.180 0.000 2.752 3 I HA 0.167 4.473 4.170 0.057 -0.102 0.295 3 I C -2.428 173.578 176.117 -0.186 0.000 1.219 3 I CA -0.895 60.360 61.300 -0.075 0.000 1.030 3 I CB 3.656 41.635 38.000 -0.035 0.000 1.259 3 I HN -0.441 7.588 8.210 -0.300 0.000 0.423 4 Y N 4.533 124.991 120.300 0.263 0.000 2.748 4 Y HA 0.161 4.853 4.550 0.236 0.000 0.359 4 Y C -1.194 174.835 175.900 0.215 0.000 1.030 4 Y CA -1.300 56.989 58.100 0.315 0.000 1.169 4 Y CB 0.052 38.805 38.460 0.488 0.000 1.127 4 Y HN 0.379 8.909 8.280 0.418 0.000 0.644 5 V N 3.117 123.113 119.914 0.136 0.000 2.385 5 V HA 0.078 4.349 4.120 0.001 -0.150 0.269 5 V C 0.186 176.132 176.094 -0.246 0.000 1.043 5 V CA -1.587 60.698 62.300 -0.025 0.000 0.906 5 V CB -0.203 31.608 31.823 -0.019 0.000 0.995 5 V HN -0.119 8.122 8.190 0.085 0.000 0.467 6 C N 8.550 127.507 119.300 -0.570 0.000 2.641 6 C HA -0.176 3.383 4.460 -1.502 0.000 0.412 6 C C 0.775 175.575 174.990 -0.317 0.000 1.312 6 C CA 1.341 59.824 59.018 -0.891 0.000 1.838 6 C CB 0.544 27.811 27.740 -0.788 0.000 2.682 6 C HN 0.215 8.193 8.230 -0.420 0.000 0.627 7 T N 6.232 120.657 114.554 -0.216 0.000 3.214 7 T HA 0.104 4.412 4.350 -0.070 0.000 0.264 7 T C -0.481 174.193 174.700 -0.044 0.000 1.012 7 T CA 0.946 62.999 62.100 -0.079 0.000 0.901 7 T CB -0.151 68.701 68.868 -0.028 0.000 1.070 7 T HN 0.302 8.405 8.240 -0.229 0.000 0.561 8 V N 2.129 122.009 119.914 -0.056 0.000 2.948 8 V HA 0.059 4.173 4.120 -0.010 0.000 0.234 8 V C 0.046 176.129 176.094 -0.019 0.000 1.205 8 V CA 1.578 63.866 62.300 -0.020 0.000 1.234 8 V CB 1.294 33.118 31.823 0.001 0.000 1.020 8 V HN -0.338 7.715 8.190 -0.106 0.074 0.491 9 C N -2.001 117.285 119.300 -0.023 0.000 2.935 9 C HA 0.336 4.794 4.460 -0.002 0.000 0.308 9 C C 0.322 175.323 174.990 0.019 0.000 1.263 9 C CA -0.839 58.178 59.018 -0.001 0.000 1.738 9 C CB 1.051 28.788 27.740 -0.004 0.000 2.237 9 C HN -0.011 8.193 8.230 -0.042 0.000 0.600 10 G N 0.262 109.062 108.800 -0.001 0.000 2.132 10 G HA2 -0.399 3.754 3.960 -0.035 0.000 0.228 10 G HA3 -0.399 3.569 3.960 0.013 0.000 0.228 10 G C -0.566 174.373 174.900 0.065 0.000 1.000 10 G CA -0.316 44.787 45.100 0.005 0.000 0.693 10 G HN -0.363 7.900 8.290 -0.045 0.000 0.515 11 Y N 0.814 121.067 120.300 -0.078 0.000 2.641 11 Y HA -0.320 4.247 4.550 0.027 0.000 0.351 11 Y C -1.253 174.670 175.900 0.040 0.000 1.269 11 Y CA 0.431 58.529 58.100 -0.003 0.000 1.485 11 Y CB 0.971 39.448 38.460 0.027 0.000 1.364 11 Y HN -0.531 7.795 8.280 0.123 0.028 0.651 12 E N 4.244 124.136 120.200 -0.514 0.000 2.199 12 E HA 0.173 4.470 4.350 -0.089 0.000 0.265 12 E C -2.200 174.231 176.600 -0.282 0.000 0.882 12 E CA -1.282 54.950 56.400 -0.281 0.000 0.759 12 E CB 2.218 31.810 29.700 -0.180 0.000 1.148 12 E HN 0.157 7.790 8.360 -1.210 0.000 0.412 13 Y N 5.330 125.596 120.300 -0.057 0.000 2.562 13 Y HA 0.107 4.677 4.550 0.032 0.000 0.345 13 Y C -2.702 173.305 175.900 0.178 0.000 1.045 13 Y CA -0.977 57.192 58.100 0.115 0.000 1.028 13 Y CB 3.049 41.741 38.460 0.387 0.000 1.297 13 Y HN 0.229 8.634 8.280 0.208 0.000 0.463 14 D N 3.680 123.836 120.400 -0.407 0.000 2.362 14 D HA 0.432 5.133 4.640 0.101 0.000 0.247 14 D C -1.749 174.539 176.300 -0.019 0.000 1.050 14 D CA -3.011 50.918 54.000 -0.118 0.000 0.839 14 D CB 3.192 43.894 40.800 -0.164 0.000 1.283 14 D HN 0.074 7.780 8.370 -1.107 0.000 0.477 15 P HA 0.101 4.995 4.420 0.790 0.000 0.237 15 P C -1.949 175.280 177.300 -0.118 0.000 1.788 15 P CA -0.300 62.997 63.100 0.329 0.000 1.061 15 P CB -1.215 30.692 31.700 0.344 0.000 1.967 16 A N 1.990 124.737 122.820 -0.123 0.000 2.663 16 A HA 0.117 4.285 4.320 -0.253 0.000 0.273 16 A C -0.966 176.549 177.584 -0.116 0.000 0.932 16 A CA -0.374 51.555 52.037 -0.180 0.000 1.055 16 A CB 0.204 19.141 19.000 -0.104 0.000 1.206 16 A HN -0.107 8.050 8.150 0.072 0.036 0.485 17 F N -3.374 116.567 119.950 -0.015 0.000 2.450 17 F HA 0.377 4.883 4.527 -0.035 0.000 0.361 17 F C -0.128 175.658 175.800 -0.022 0.000 1.092 17 F CA -0.726 57.261 58.000 -0.023 0.000 1.105 17 F CB 1.275 40.269 39.000 -0.010 0.000 1.458 17 F HN -0.400 7.248 8.300 -1.086 0.000 0.496 18 E N -0.770 119.592 120.200 0.271 0.000 2.879 18 E HA -0.101 4.283 4.350 0.057 0.000 0.206 18 E C -0.908 175.801 176.600 0.183 0.000 0.969 18 E CA 0.418 56.902 56.400 0.139 0.000 1.496 18 E CB 1.179 30.915 29.700 0.060 0.000 1.454 18 E HN 0.306 8.862 8.360 0.326 0.000 0.750 19 D N 1.599 122.089 120.400 0.150 0.000 2.473 19 D HA 0.181 4.858 4.640 0.062 0.000 0.226 19 D C -1.571 174.706 176.300 -0.038 0.000 1.089 19 D CA -0.220 53.816 54.000 0.059 0.000 0.883 19 D CB -0.142 40.671 40.800 0.023 0.000 1.029 19 D HN -0.127 8.328 8.370 0.142 0.000 0.517 20 L N 6.338 127.526 121.223 -0.058 0.000 2.387 20 L HA 0.520 4.552 4.340 -0.514 0.000 0.259 20 L C -2.003 174.746 176.870 -0.201 0.000 1.050 20 L CA -3.367 51.273 54.840 -0.333 0.000 0.922 20 L CB 0.857 42.566 42.059 -0.583 0.000 1.280 20 L HN 0.096 8.356 8.230 0.050 0.000 0.449 21 P HA -0.022 4.366 4.420 -0.053 0.000 0.272 21 P C -0.954 176.294 177.300 -0.087 0.000 1.239 21 P CA -0.341 62.711 63.100 -0.081 0.000 0.807 21 P CB 0.690 32.365 31.700 -0.042 0.000 0.951 22 D N -0.599 119.771 120.400 -0.050 0.000 3.139 22 D HA -0.039 4.560 4.640 -0.068 0.000 0.268 22 D C -1.122 175.155 176.300 -0.037 0.000 1.322 22 D CA 0.001 53.973 54.000 -0.048 0.000 0.940 22 D CB -1.554 39.227 40.800 -0.032 0.000 1.050 22 D HN 0.187 8.536 8.370 -0.035 0.000 0.503 23 D N -0.234 120.148 120.400 -0.029 0.000 3.222 23 D HA -0.082 4.533 4.640 -0.041 0.000 0.198 23 D C -1.960 174.354 176.300 0.022 0.000 1.360 23 D CA 0.879 54.866 54.000 -0.022 0.000 1.388 23 D CB -0.090 40.696 40.800 -0.024 0.000 1.213 23 D HN -0.619 7.678 8.370 -0.028 0.056 0.717 24 W N 2.319 123.469 121.300 -0.250 0.000 2.478 24 W HA 0.201 4.718 4.660 -0.238 0.000 0.318 24 W C -2.600 173.725 176.519 -0.324 0.000 1.062 24 W CA -0.886 56.276 57.345 -0.305 0.000 1.210 24 W CB 1.973 31.176 29.460 -0.429 0.000 1.325 24 W HN -0.491 7.699 8.180 0.016 0.000 0.496 25 A N 5.541 127.983 122.820 -0.630 0.000 2.355 25 A HA 0.199 4.336 4.320 -0.460 -0.093 0.317 25 A C -1.651 175.453 177.584 -0.801 0.000 1.094 25 A CA -1.621 50.080 52.037 -0.560 0.000 0.764 25 A CB 1.849 20.653 19.000 -0.326 0.000 1.230 25 A HN -0.071 7.632 8.150 -0.744 0.000 0.448 26 C N 3.470 122.446 119.300 -0.540 0.000 2.563 26 C HA -0.025 4.097 4.460 -0.562 0.000 0.411 26 C C -0.003 174.708 174.990 -0.465 0.000 1.386 26 C CA -0.946 57.822 59.018 -0.416 0.000 1.703 26 C CB 0.188 27.916 27.740 -0.019 0.000 2.596 26 C HN 0.286 8.312 8.230 -0.339 0.000 0.605 27 P HA 0.117 4.338 4.420 -0.333 0.000 0.255 27 P C -1.881 175.201 177.300 -0.363 0.000 1.357 27 P CA 1.034 63.890 63.100 -0.407 0.000 0.839 27 P CB -0.398 31.101 31.700 -0.336 0.000 1.356 28 V N -2.784 116.912 119.914 -0.364 0.000 3.914 28 V HA 0.076 4.068 4.120 -0.213 0.000 0.187 28 V C 0.849 176.844 176.094 -0.165 0.000 1.258 28 V CA 0.721 62.863 62.300 -0.263 0.000 1.298 28 V CB 0.428 32.056 31.823 -0.324 0.000 1.453 28 V HN -0.193 7.671 8.190 -0.360 0.110 0.553 29 C N 0.035 119.250 119.300 -0.141 0.000 2.450 29 C HA 0.111 4.528 4.460 -0.072 0.000 0.279 29 C C 1.309 176.245 174.990 -0.089 0.000 1.335 29 C CA 0.541 59.509 59.018 -0.083 0.000 1.749 29 C CB -0.078 27.636 27.740 -0.044 0.000 1.963 29 C HN 0.484 8.619 8.230 -0.158 0.000 0.501 30 G N 0.302 109.026 108.800 -0.126 0.000 2.217 30 G HA2 -0.336 3.707 3.960 -0.189 0.000 0.246 30 G HA3 -0.336 3.555 3.960 -0.115 0.000 0.246 30 G C -0.626 174.206 174.900 -0.114 0.000 0.990 30 G CA -0.224 44.793 45.100 -0.138 0.000 0.627 30 G HN -0.126 8.059 8.290 -0.159 0.010 0.522 31 A N 0.951 123.735 122.820 -0.061 0.000 2.475 31 A HA -0.060 4.240 4.320 -0.034 0.000 0.239 31 A C -0.834 176.719 177.584 -0.051 0.000 1.087 31 A CA 0.032 52.055 52.037 -0.023 0.000 0.779 31 A CB 0.568 19.589 19.000 0.035 0.000 1.036 31 A HN -0.613 7.422 8.150 -0.044 0.088 0.506 32 S N -0.615 115.059 115.700 -0.044 0.000 2.596 32 S HA -0.125 4.253 4.470 -0.153 0.000 0.260 32 S C 0.726 175.256 174.600 -0.117 0.000 1.336 32 S CA 0.321 58.465 58.200 -0.094 0.000 0.993 32 S CB 0.413 63.578 63.200 -0.058 0.000 0.923 32 S HN 0.091 8.389 8.310 -0.020 0.000 0.567 33 K N 0.061 120.301 120.400 -0.267 0.000 3.226 33 K HA 0.109 3.870 4.320 -0.932 0.000 0.268 33 K C -1.199 175.322 176.600 -0.131 0.000 1.217 33 K CA 0.245 56.226 56.287 -0.509 0.000 1.242 33 K CB -1.928 30.211 32.500 -0.600 0.000 1.389 33 K HN 0.146 8.258 8.250 -0.230 0.000 0.406 34 D N -0.634 119.796 120.400 0.051 0.000 2.431 34 D HA -0.009 4.671 4.640 0.067 0.000 0.227 34 D C 0.552 176.967 176.300 0.192 0.000 1.030 34 D CA 0.556 54.614 54.000 0.096 0.000 0.897 34 D CB 0.048 40.881 40.800 0.054 0.000 1.058 34 D HN -0.219 8.099 8.370 0.077 0.098 0.500 35 A N -0.483 122.498 122.820 0.269 0.000 2.235 35 A HA -0.100 4.313 4.320 0.156 0.000 0.208 35 A C -0.955 176.800 177.584 0.285 0.000 1.172 35 A CA 0.817 52.992 52.037 0.231 0.000 0.786 35 A CB 0.145 19.245 19.000 0.167 0.000 0.804 35 A HN -0.672 7.653 8.150 0.293 0.000 0.479 36 F N -2.817 117.199 119.950 0.110 0.000 2.456 36 F HA -0.092 4.547 4.527 0.187 0.000 0.358 36 F C -0.246 175.704 175.800 0.250 0.000 1.095 36 F CA 0.423 58.538 58.000 0.191 0.000 1.216 36 F CB 0.395 39.508 39.000 0.189 0.000 1.125 36 F HN -0.730 7.913 8.300 0.693 0.073 0.549 37 E N 2.713 123.117 120.200 0.341 0.000 2.388 37 E HA 0.125 4.685 4.350 0.350 0.000 0.281 37 E C -1.757 174.894 176.600 0.084 0.000 1.046 37 E CA -0.906 55.637 56.400 0.239 0.000 0.825 37 E CB 3.880 33.671 29.700 0.151 0.000 1.243 37 E HN -0.111 8.380 8.360 0.218 0.000 0.438 38 K N 3.066 123.445 120.400 -0.035 0.000 2.569 38 K HA -0.312 4.173 4.320 -0.180 -0.273 0.280 38 K C -0.612 175.965 176.600 -0.038 0.000 0.984 38 K CA 1.652 57.877 56.287 -0.105 0.000 1.064 38 K CB 0.206 32.636 32.500 -0.117 0.000 0.866 38 K HN 0.184 8.411 8.250 -0.038 0.000 0.492 39 Q N 0.000 119.775 119.800 -0.041 0.000 2.315 39 Q HA 0.000 4.328 4.340 -0.020 0.000 0.214 39 Q CA 0.000 55.789 55.803 -0.024 0.000 1.022 39 Q CB 0.000 28.728 28.738 -0.017 0.000 1.108 39 Q HN 0.000 8.235 8.270 -0.058 0.000 0.481