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 1pft_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVNKQKVCPA CESAELIYDP ERGEIVCAKC GYVIEENIID MGPEWRAFDA 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 4.492 4.480 0.021 0.000 0.227 1 M C 0.000 176.309 176.300 0.016 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 V N 5.415 125.340 119.914 0.018 0.000 2.775 2 V HA 0.208 4.336 4.120 0.013 0.000 0.295 2 V C -1.704 174.400 176.094 0.016 0.000 1.226 2 V CA 0.297 62.607 62.300 0.015 0.000 0.934 2 V CB 1.786 33.618 31.823 0.015 0.000 1.056 2 V HN 0.533 8.735 8.190 0.021 0.000 0.436 3 N N 6.912 125.621 118.700 0.014 0.000 4.095 3 N HA -0.240 4.507 4.740 0.012 0.000 0.258 3 N C -0.567 174.953 175.510 0.016 0.000 0.898 3 N CA 0.851 53.909 53.050 0.014 0.000 0.984 3 N CB -0.452 38.044 38.487 0.014 0.000 0.928 3 N HN 0.016 8.403 8.380 0.012 0.000 0.560 4 K N 0.280 120.690 120.400 0.016 0.000 2.057 4 K HA -0.334 3.995 4.320 0.016 0.000 0.207 4 K C -0.047 176.566 176.600 0.021 0.000 1.049 4 K CA 1.148 57.445 56.287 0.017 0.000 0.931 4 K CB 0.163 32.673 32.500 0.017 0.000 0.714 4 K HN 0.242 8.501 8.250 0.015 0.000 0.440 5 Q N -2.277 117.538 119.800 0.025 0.000 2.382 5 Q HA -0.241 4.119 4.340 0.034 0.000 0.345 5 Q C -1.780 174.239 176.000 0.032 0.000 1.350 5 Q CA 0.726 56.546 55.803 0.030 0.000 0.892 5 Q CB -1.504 27.250 28.738 0.027 0.000 1.058 5 Q HN 0.207 8.492 8.270 0.024 0.000 0.318 6 K N -1.718 118.703 120.400 0.036 0.000 2.670 6 K HA 0.250 4.594 4.320 0.040 0.000 0.289 6 K C -1.928 174.698 176.600 0.043 0.000 1.045 6 K CA -1.121 55.189 56.287 0.038 0.000 0.834 6 K CB 1.543 34.063 32.500 0.032 0.000 1.531 6 K HN -0.309 7.963 8.250 0.037 0.000 0.376 7 V N -7.061 112.879 119.914 0.043 0.000 1.778 7 V HA -0.422 3.725 4.120 0.044 0.000 0.250 7 V C -0.443 175.689 176.094 0.063 0.000 0.761 7 V CA 0.345 62.672 62.300 0.046 0.000 2.944 7 V CB -0.838 31.007 31.823 0.037 0.000 1.077 7 V HN -0.096 8.118 8.190 0.041 0.000 0.229 8 C N 2.553 121.893 119.300 0.067 0.000 2.239 8 C HA 0.385 4.928 4.460 0.139 0.000 0.325 8 C C -0.625 174.404 174.990 0.066 0.000 1.231 8 C CA -2.994 56.081 59.018 0.095 0.000 1.652 8 C CB -0.476 27.321 27.740 0.094 0.000 2.284 8 C HN 0.271 8.533 8.230 0.053 0.000 0.499 9 P HA -0.047 4.388 4.420 0.024 0.000 0.230 9 P C -0.580 176.707 177.300 -0.021 0.000 1.158 9 P CA 1.482 64.603 63.100 0.035 0.000 0.769 9 P CB 0.004 31.735 31.700 0.053 0.000 0.807 10 A N -0.530 122.263 122.820 -0.045 0.000 1.849 10 A HA -0.119 4.087 4.320 -0.191 0.000 0.214 10 A C 1.004 178.542 177.584 -0.076 0.000 1.269 10 A CA 1.517 53.465 52.037 -0.148 0.000 0.605 10 A CB 0.351 19.169 19.000 -0.303 0.000 0.937 10 A HN -0.078 7.990 8.150 0.025 0.097 0.461 11 C N -4.042 115.238 119.300 -0.034 0.000 2.799 11 C HA 0.272 4.711 4.460 -0.035 0.000 0.267 11 C C 0.274 175.260 174.990 -0.006 0.000 1.257 11 C CA -1.261 57.745 59.018 -0.020 0.000 1.702 11 C CB 0.448 28.184 27.740 -0.007 0.000 1.934 11 C HN -0.442 7.781 8.230 -0.012 0.000 0.594 12 E N 0.031 120.232 120.200 0.002 0.000 2.313 12 E HA -0.338 4.107 4.350 0.014 -0.087 0.190 12 E C -1.714 174.895 176.600 0.016 0.000 1.406 12 E CA 0.954 57.360 56.400 0.009 0.000 0.668 12 E CB -1.786 27.916 29.700 0.003 0.000 1.135 12 E HN -0.287 8.027 8.360 0.004 0.049 0.375 13 S N 1.323 117.038 115.700 0.026 0.000 2.789 13 S HA 0.193 4.676 4.470 0.022 0.000 0.286 13 S C -0.462 174.158 174.600 0.034 0.000 1.153 13 S CA -0.411 57.806 58.200 0.028 0.000 1.084 13 S CB 1.781 64.999 63.200 0.030 0.000 1.036 13 S HN -0.364 7.965 8.310 0.032 0.000 0.484 14 A N 3.404 126.241 122.820 0.029 0.000 2.119 14 A HA -0.115 4.226 4.320 0.034 0.000 0.217 14 A C -0.305 177.299 177.584 0.033 0.000 1.153 14 A CA 1.659 53.714 52.037 0.030 0.000 0.692 14 A CB 0.110 19.124 19.000 0.024 0.000 0.799 14 A HN 0.236 8.400 8.150 0.024 0.000 0.458 15 E N -0.780 119.439 120.200 0.031 0.000 2.029 15 E HA -0.004 4.365 4.350 0.031 0.000 0.276 15 E C -1.492 175.131 176.600 0.038 0.000 1.163 15 E CA -0.333 56.087 56.400 0.032 0.000 0.909 15 E CB -0.982 28.735 29.700 0.027 0.000 1.046 15 E HN -0.206 8.082 8.360 0.030 0.089 0.406 16 L N 3.311 124.559 121.223 0.042 0.000 2.421 16 L HA 0.747 5.186 4.340 0.039 -0.076 0.267 16 L C -0.176 176.724 176.870 0.050 0.000 1.036 16 L CA -1.608 53.258 54.840 0.043 0.000 0.829 16 L CB 2.286 44.371 42.059 0.045 0.000 1.437 16 L HN -0.178 8.077 8.230 0.042 0.000 0.488 17 I N -8.404 112.198 120.570 0.053 0.000 2.908 17 I HA 0.370 4.599 4.170 0.098 0.000 0.300 17 I C -2.533 173.640 176.117 0.093 0.000 1.385 17 I CA -1.109 60.237 61.300 0.076 0.000 1.004 17 I CB 3.619 41.649 38.000 0.051 0.000 1.309 17 I HN 0.601 8.830 8.210 0.032 0.000 0.449 18 Y N 2.100 122.397 120.300 -0.006 0.000 2.453 18 Y HA 0.472 5.141 4.550 -0.011 -0.126 0.326 18 Y C -1.001 174.894 175.900 -0.008 0.000 1.186 18 Y CA -0.454 57.642 58.100 -0.008 0.000 1.200 18 Y CB 2.699 41.155 38.460 -0.005 0.000 1.247 18 Y HN 0.235 8.647 8.280 0.221 0.000 0.482 19 D N 2.235 122.545 120.400 -0.151 0.000 2.429 19 D HA 0.529 5.186 4.640 0.029 0.000 0.255 19 D C -2.020 174.266 176.300 -0.023 0.000 1.257 19 D CA -2.537 51.420 54.000 -0.072 0.000 0.890 19 D CB 1.028 41.751 40.800 -0.128 0.000 1.267 19 D HN 0.297 8.188 8.370 -0.797 0.000 0.521 20 P HA -0.067 4.523 4.420 0.282 0.000 0.225 20 P C -0.423 176.918 177.300 0.069 0.000 1.148 20 P CA 1.594 64.804 63.100 0.184 0.000 0.779 20 P CB -0.075 31.723 31.700 0.163 0.000 0.780 21 E N -2.605 117.612 120.200 0.028 0.000 2.112 21 E HA -0.136 4.215 4.350 0.001 0.000 0.190 21 E C 1.281 177.875 176.600 -0.011 0.000 0.979 21 E CA 1.619 58.020 56.400 0.003 0.000 0.814 21 E CB -0.280 29.420 29.700 -0.001 0.000 0.762 21 E HN 0.525 8.817 8.360 0.025 0.082 0.460 22 R N -3.863 116.623 120.500 -0.023 0.000 2.254 22 R HA 0.190 4.527 4.340 -0.005 0.000 0.193 22 R C 0.477 176.763 176.300 -0.024 0.000 0.929 22 R CA -0.259 55.827 56.100 -0.024 0.000 1.038 22 R CB 1.610 31.886 30.300 -0.040 0.000 1.009 22 R HN -0.638 7.612 8.270 -0.034 0.000 0.512 23 G N -0.329 108.438 108.800 -0.055 0.000 2.203 23 G HA2 -0.404 3.554 3.960 -0.003 0.000 0.231 23 G HA3 -0.404 3.559 3.960 0.004 0.000 0.231 23 G C -2.246 172.490 174.900 -0.273 0.000 1.058 23 G CA 0.079 45.133 45.100 -0.076 0.000 0.781 23 G HN 0.309 8.388 8.290 -0.059 0.176 0.496 24 E N -0.895 119.063 120.200 -0.404 0.000 2.243 24 E HA 0.824 5.158 4.350 -0.304 -0.166 0.260 24 E C -2.189 174.029 176.600 -0.636 0.000 0.985 24 E CA -2.656 53.509 56.400 -0.392 0.000 0.858 24 E CB 3.772 33.335 29.700 -0.228 0.000 1.210 24 E HN -0.182 7.885 8.360 -0.325 0.098 0.411 25 I N 0.599 120.930 120.570 -0.398 0.000 2.534 25 I HA 0.538 4.723 4.170 -0.285 -0.185 0.286 25 I C -1.548 174.466 176.117 -0.170 0.000 1.094 25 I CA -0.740 60.393 61.300 -0.278 0.000 1.055 25 I CB 1.774 39.674 38.000 -0.167 0.000 1.225 25 I HN 0.044 8.077 8.210 -0.295 0.000 0.435 26 V N 4.701 124.546 119.914 -0.115 0.000 3.193 26 V HA 0.465 4.596 4.120 -0.156 -0.104 0.320 26 V C -1.168 174.910 176.094 -0.027 0.000 1.112 26 V CA -2.411 59.832 62.300 -0.095 0.000 1.026 26 V CB 2.853 34.631 31.823 -0.075 0.000 1.128 26 V HN 0.843 8.977 8.190 -0.093 0.000 0.452 27 C N 0.431 119.737 119.300 0.010 0.000 2.657 27 C HA -0.039 4.453 4.460 0.053 0.000 0.404 27 C C 0.371 175.383 174.990 0.038 0.000 1.291 27 C CA 0.639 59.689 59.018 0.054 0.000 2.218 27 C CB 0.673 28.479 27.740 0.110 0.000 2.687 27 C HN 0.345 8.447 8.230 0.003 0.130 0.634 28 A N 3.536 126.379 122.820 0.039 0.000 2.379 28 A HA 0.024 4.361 4.320 0.027 0.000 0.236 28 A C -0.802 176.800 177.584 0.031 0.000 1.272 28 A CA 1.634 53.690 52.037 0.031 0.000 0.886 28 A CB -0.107 18.911 19.000 0.029 0.000 0.962 28 A HN 0.644 8.820 8.150 0.043 0.000 0.504 29 K N -2.057 118.367 120.400 0.039 0.000 2.537 29 K HA 0.071 4.407 4.320 0.027 0.000 0.216 29 K C 0.643 177.266 176.600 0.038 0.000 1.349 29 K CA 0.211 56.519 56.287 0.034 0.000 0.841 29 K CB 0.901 33.420 32.500 0.033 0.000 1.659 29 K HN -0.315 7.865 8.250 0.048 0.098 0.435 30 C N -1.837 117.495 119.300 0.053 0.000 2.563 30 C HA 0.374 4.856 4.460 0.036 0.000 0.268 30 C C 0.868 175.901 174.990 0.073 0.000 1.365 30 C CA -0.916 58.135 59.018 0.054 0.000 1.754 30 C CB 1.075 28.843 27.740 0.046 0.000 1.932 30 C HN -0.256 8.010 8.230 0.060 0.000 0.536 31 G N 0.121 108.970 108.800 0.081 0.000 2.213 31 G HA2 -0.268 3.719 3.960 0.045 0.000 0.226 31 G HA3 -0.268 3.730 3.960 0.063 0.000 0.226 31 G C -0.884 174.076 174.900 0.100 0.000 0.992 31 G CA -0.404 44.738 45.100 0.071 0.000 0.632 31 G HN -0.194 8.066 8.290 0.068 0.071 0.511 32 Y N 3.648 123.945 120.300 -0.004 0.000 2.544 32 Y HA -0.235 4.311 4.550 -0.007 0.000 0.330 32 Y C -0.607 175.286 175.900 -0.011 0.000 1.136 32 Y CA -0.154 57.942 58.100 -0.006 0.000 1.417 32 Y CB 0.449 38.907 38.460 -0.004 0.000 1.229 32 Y HN -0.794 7.578 8.280 0.222 0.041 0.532 33 V N 8.640 128.263 119.914 -0.485 0.000 3.432 33 V HA -0.348 3.671 4.120 -0.315 -0.087 0.304 33 V C -0.230 175.348 176.094 -0.859 0.000 1.107 33 V CA 1.874 63.853 62.300 -0.534 0.000 1.153 33 V CB 0.398 32.000 31.823 -0.369 0.000 1.072 33 V HN 0.312 8.288 8.190 -0.357 0.000 0.485 34 I N 1.895 122.196 120.570 -0.449 0.000 4.083 34 I HA 0.187 4.138 4.170 -0.364 0.000 0.240 34 I C -0.434 175.559 176.117 -0.207 0.000 1.088 34 I CA 0.239 61.357 61.300 -0.303 0.000 1.651 34 I CB 1.082 39.003 38.000 -0.131 0.000 1.573 34 I HN 0.630 8.567 8.210 -0.316 0.084 0.451 35 E N -1.543 118.564 120.200 -0.154 0.000 2.336 35 E HA 0.221 4.507 4.350 -0.107 0.000 0.267 35 E C -2.086 174.431 176.600 -0.138 0.000 0.906 35 E CA -1.157 55.173 56.400 -0.115 0.000 0.781 35 E CB 3.115 32.778 29.700 -0.062 0.000 1.261 35 E HN -0.238 8.026 8.360 -0.159 0.000 0.436 36 E N 0.137 120.278 120.200 -0.097 0.000 4.172 36 E HA 0.197 4.647 4.350 -0.125 -0.176 0.197 36 E C -2.080 174.505 176.600 -0.025 0.000 1.088 36 E CA -0.361 55.986 56.400 -0.087 0.000 1.461 36 E CB 0.567 30.213 29.700 -0.089 0.000 1.180 36 E HN 0.283 8.602 8.360 -0.069 0.000 0.419 37 N N -2.947 115.748 118.700 -0.009 0.000 2.635 37 N HA 0.154 4.945 4.740 0.086 0.000 0.252 37 N C -0.264 175.278 175.510 0.053 0.000 1.589 37 N CA -0.342 52.732 53.050 0.041 0.000 0.828 37 N CB 0.247 38.745 38.487 0.019 0.000 1.403 37 N HN -0.235 8.129 8.380 -0.027 0.000 0.518 38 I N -1.077 119.529 120.570 0.059 0.000 2.397 38 I HA 0.085 4.293 4.170 0.064 0.000 0.291 38 I C -1.069 175.109 176.117 0.102 0.000 1.125 38 I CA 0.818 62.167 61.300 0.080 0.000 1.961 38 I CB -2.064 36.008 38.000 0.119 0.000 1.508 38 I HN -0.534 7.699 8.210 0.039 0.000 0.886 39 I N 2.905 123.531 120.570 0.094 0.000 2.793 39 I HA 0.096 4.317 4.170 0.086 0.000 0.295 39 I C -2.504 173.657 176.117 0.074 0.000 1.610 39 I CA 0.155 61.516 61.300 0.102 0.000 0.986 39 I CB 2.771 40.868 38.000 0.162 0.000 1.402 39 I HN -0.035 8.174 8.210 0.072 0.044 0.500 40 D N 6.077 126.513 120.400 0.061 0.000 3.036 40 D HA 0.285 4.941 4.640 0.028 0.000 0.244 40 D C -1.763 174.557 176.300 0.034 0.000 1.337 40 D CA -0.129 53.891 54.000 0.034 0.000 0.829 40 D CB 0.190 40.998 40.800 0.014 0.000 1.478 40 D HN 0.095 8.505 8.370 0.066 0.000 0.570 41 M N -0.831 118.800 119.600 0.051 0.000 2.394 41 M HA 0.260 4.754 4.480 0.024 0.000 0.203 41 M C 0.211 176.536 176.300 0.041 0.000 1.713 41 M CA 1.570 56.894 55.300 0.041 0.000 1.063 41 M CB 1.909 34.536 32.600 0.045 0.000 1.431 41 M HN 0.236 8.572 8.290 0.077 0.000 0.572 42 G N 0.982 109.832 108.800 0.083 0.000 2.643 42 G HA2 -0.153 3.919 3.960 0.187 0.000 0.280 42 G HA3 -0.153 3.830 3.960 0.039 0.000 0.280 42 G C -1.482 173.457 174.900 0.065 0.000 1.120 42 G CA -0.729 44.428 45.100 0.094 0.000 1.165 42 G HN -0.151 8.211 8.290 0.119 0.000 0.540 43 P HA -0.117 4.312 4.420 0.014 0.000 0.211 43 P C -0.314 176.987 177.300 0.002 0.000 1.179 43 P CA 0.943 64.064 63.100 0.034 0.000 0.910 43 P CB 0.601 32.322 31.700 0.033 0.000 0.785 44 E N -2.567 117.654 120.200 0.035 0.000 2.934 44 E HA 0.130 4.379 4.350 -0.168 0.000 0.343 44 E C -1.616 175.044 176.600 0.100 0.000 1.148 44 E CA 0.347 56.715 56.400 -0.053 0.000 0.803 44 E CB -0.383 29.267 29.700 -0.083 0.000 1.541 44 E HN -0.051 8.362 8.360 0.088 0.000 0.380 45 W N 3.312 124.554 121.300 -0.096 0.000 4.317 45 W HA 0.130 4.871 4.660 0.135 0.000 0.165 45 W C -1.145 175.428 176.519 0.090 0.000 1.029 45 W CA 0.577 57.949 57.345 0.045 0.000 1.599 45 W CB 0.935 30.414 29.460 0.031 0.000 0.562 45 W HN -0.047 8.198 8.180 0.108 0.000 0.988 46 R N -0.211 120.333 120.500 0.073 0.000 2.604 46 R HA 0.143 4.497 4.340 0.023 0.000 0.287 46 R C -1.003 175.293 176.300 -0.007 0.000 0.970 46 R CA -0.519 55.568 56.100 -0.022 0.000 0.946 46 R CB 0.835 31.050 30.300 -0.141 0.000 1.127 46 R HN -0.364 7.951 8.270 0.075 0.000 0.473 47 A N 2.635 125.497 122.820 0.070 0.000 2.433 47 A HA -0.247 4.143 4.320 0.117 0.000 0.685 47 A C -1.712 175.891 177.584 0.033 0.000 0.139 47 A CA 0.428 52.505 52.037 0.067 0.000 0.035 47 A CB 0.163 19.156 19.000 -0.010 0.000 3.969 47 A HN 0.209 8.429 8.150 0.116 0.000 0.547 48 F N 0.234 120.196 119.950 0.020 0.000 2.576 48 F HA 0.199 4.744 4.527 0.031 0.000 0.313 48 F C -1.541 174.269 175.800 0.017 0.000 1.078 48 F CA -0.093 57.922 58.000 0.025 0.000 0.921 48 F CB 2.100 41.117 39.000 0.030 0.000 1.232 48 F HN -0.169 8.278 8.300 0.245 0.000 0.459 49 D N 2.715 123.219 120.400 0.174 0.000 2.795 49 D HA 0.022 4.738 4.640 0.127 0.000 0.206 49 D C -0.124 176.231 176.300 0.092 0.000 1.278 49 D CA -0.240 53.826 54.000 0.110 0.000 0.839 49 D CB 0.323 41.156 40.800 0.055 0.000 1.700 49 D HN -0.149 8.327 8.370 0.177 0.000 0.549 50 A N 0.000 122.873 122.820 0.088 0.000 0.000 50 A HA 0.000 4.354 4.320 0.057 0.000 0.000 50 A CA 0.000 52.076 52.037 0.065 0.000 0.000 50 A CB 0.000 19.024 19.000 0.040 0.000 0.000 50 A HN 0.000 8.202 8.150 0.087 0.000 0.000