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 1c09_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKYTCTVCG YIYNPEDGDP DNGVNPGTDF KDIPDDWVCP LCGAGKDQFE DATA SEQUENCE EVE 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 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.361 176.300 0.102 0.000 1.140 1 M CA 0.000 55.360 55.300 0.099 0.000 0.988 1 M CB 0.000 32.661 32.600 0.101 0.000 1.302 2 K N 2.124 122.619 120.400 0.158 0.000 2.098 2 K HA 0.595 4.918 4.320 0.004 0.000 0.258 2 K C -0.567 176.146 176.600 0.189 0.000 0.973 2 K CA -0.635 55.719 56.287 0.112 0.000 0.898 2 K CB 1.724 34.253 32.500 0.049 0.000 1.057 2 K HN 0.584 nan 8.250 nan 0.000 0.447 3 K N 1.354 121.786 120.400 0.053 0.000 2.237 3 K HA 0.205 4.527 4.320 0.004 0.000 0.270 3 K C -0.650 175.937 176.600 -0.021 0.000 1.015 3 K CA -0.118 56.214 56.287 0.074 0.000 0.949 3 K CB 0.387 32.871 32.500 -0.027 0.000 0.976 3 K HN 0.324 nan 8.250 nan 0.000 0.472 4 Y N -0.244 120.074 120.300 0.030 0.000 2.499 4 Y HA 0.274 4.825 4.550 0.003 0.000 0.347 4 Y C 0.254 176.223 175.900 0.115 0.000 0.987 4 Y CA -0.644 57.432 58.100 -0.040 0.000 1.044 4 Y CB 2.520 40.687 38.460 -0.488 0.000 1.245 4 Y HN 0.474 nan 8.280 nan 0.000 0.461 5 T N 1.784 116.417 114.554 0.131 0.000 2.863 5 T HA 0.277 4.630 4.350 0.004 0.000 0.285 5 T C -1.033 173.479 174.700 -0.314 0.000 1.009 5 T CA -0.503 61.596 62.100 -0.001 0.000 0.989 5 T CB 0.436 69.260 68.868 -0.073 0.000 1.004 5 T HN 0.844 nan 8.240 nan 0.000 0.455 6 C N 5.349 124.271 119.300 -0.630 0.000 2.624 6 C HA 0.376 4.839 4.460 0.004 0.000 0.397 6 C C 2.231 176.985 174.990 -0.393 0.000 1.331 6 C CA 0.322 58.719 59.018 -1.034 0.000 1.716 6 C CB -1.220 26.098 27.740 -0.703 0.000 2.452 6 C HN 1.047 nan 8.230 nan 0.000 0.586 7 T N 2.436 116.819 114.554 -0.285 0.000 3.118 7 T HA -0.054 4.298 4.350 0.004 0.000 0.260 7 T C 1.319 175.964 174.700 -0.092 0.000 1.139 7 T CA 1.125 63.147 62.100 -0.130 0.000 1.085 7 T CB -0.123 68.705 68.868 -0.067 0.000 0.934 7 T HN 0.571 nan 8.240 nan 0.000 0.518 8 V N 1.026 120.875 119.914 -0.107 0.000 2.599 8 V HA 0.019 4.142 4.120 0.004 0.000 0.245 8 V C 2.798 178.861 176.094 -0.050 0.000 1.046 8 V CA 1.237 63.500 62.300 -0.061 0.000 1.065 8 V CB 0.072 31.866 31.823 -0.049 0.000 0.703 8 V HN 0.930 nan 8.190 nan 0.000 0.464 9 C N -1.970 117.296 119.300 -0.057 0.000 3.757 9 C HA 0.692 5.154 4.460 0.004 0.000 0.358 9 C C 1.820 176.811 174.990 0.000 0.000 1.484 9 C CA 0.211 59.218 59.018 -0.019 0.000 1.862 9 C CB 0.482 28.222 27.740 -0.001 0.000 2.654 9 C HN 0.797 nan 8.230 nan 0.000 0.699 10 G N 0.242 109.030 108.800 -0.021 0.000 2.176 10 G HA2 -0.257 3.706 3.960 0.004 0.000 0.232 10 G HA3 -0.257 3.706 3.960 0.004 0.000 0.232 10 G C -0.098 174.822 174.900 0.034 0.000 0.986 10 G CA 0.231 45.325 45.100 -0.011 0.000 0.643 10 G HN 1.097 nan 8.290 nan 0.000 0.522 11 Y N 1.558 121.841 120.300 -0.028 0.000 2.811 11 Y HA 0.416 4.968 4.550 0.004 0.000 0.334 11 Y C 0.601 176.570 175.900 0.115 0.000 1.247 11 Y CA 0.304 58.441 58.100 0.062 0.000 1.526 11 Y CB 0.249 38.779 38.460 0.117 0.000 1.284 11 Y HN 0.227 nan 8.280 nan 0.000 0.586 12 I N 8.236 128.429 120.570 -0.629 0.000 2.355 12 I HA 0.096 4.269 4.170 0.004 0.000 0.288 12 I C -1.111 174.639 176.117 -0.611 0.000 0.999 12 I CA -0.889 60.165 61.300 -0.410 0.000 1.163 12 I CB 0.726 38.590 38.000 -0.228 0.000 1.316 12 I HN 0.596 nan 8.210 nan 0.000 0.454 13 Y N 7.574 127.810 120.300 -0.107 0.000 2.393 13 Y HA 0.253 4.806 4.550 0.004 0.000 0.338 13 Y C -0.072 175.884 175.900 0.093 0.000 1.029 13 Y CA -0.189 58.008 58.100 0.161 0.000 1.239 13 Y CB 0.437 39.197 38.460 0.500 0.000 1.170 13 Y HN 0.514 nan 8.280 nan 0.000 0.515 14 N N 8.414 126.705 118.700 -0.682 0.000 2.446 14 N HA 0.346 5.088 4.740 0.004 0.000 0.265 14 N C -2.376 172.708 175.510 -0.710 0.000 0.975 14 N CA -2.686 50.070 53.050 -0.490 0.000 0.928 14 N CB 2.000 40.328 38.487 -0.264 0.000 1.160 14 N HN 0.321 nan 8.380 nan 0.000 0.495 15 P HA -0.081 nan 4.420 nan 0.000 0.219 15 P C 0.601 177.829 177.300 -0.120 0.000 1.146 15 P CA 1.051 64.036 63.100 -0.193 0.000 0.808 15 P CB 0.500 32.237 31.700 0.061 0.000 0.779 16 E N -0.479 119.651 120.200 -0.117 0.000 2.208 16 E HA -0.109 4.244 4.350 0.004 0.000 0.193 16 E C 1.119 177.679 176.600 -0.066 0.000 0.988 16 E CA 0.994 57.354 56.400 -0.066 0.000 0.828 16 E CB -0.519 29.150 29.700 -0.053 0.000 0.763 16 E HN 0.400 nan 8.360 nan 0.000 0.478 17 D N -0.412 119.922 120.400 -0.111 0.000 2.338 17 D HA 0.112 4.754 4.640 0.004 0.000 0.208 17 D C 1.299 177.578 176.300 -0.035 0.000 0.997 17 D CA 0.950 54.911 54.000 -0.065 0.000 0.880 17 D CB 0.441 41.203 40.800 -0.063 0.000 0.980 17 D HN 0.151 nan 8.370 nan 0.000 0.509 18 G N 1.417 110.158 108.800 -0.098 0.000 2.601 18 G HA2 -0.275 3.687 3.960 0.004 0.000 0.261 18 G HA3 -0.275 3.687 3.960 0.004 0.000 0.261 18 G C -0.507 174.523 174.900 0.216 0.000 1.289 18 G CA 0.232 45.380 45.100 0.080 0.000 0.920 18 G HN 0.301 nan 8.290 nan 0.000 0.571 19 D N 0.015 120.584 120.400 0.282 0.000 2.621 19 D HA 0.548 5.190 4.640 0.004 0.000 0.274 19 D C -1.281 175.145 176.300 0.211 0.000 1.215 19 D CA -1.237 52.959 54.000 0.326 0.000 0.810 19 D CB 1.017 42.144 40.800 0.546 0.000 1.248 19 D HN 0.064 nan 8.370 nan 0.000 0.517 20 P HA -0.057 nan 4.420 nan 0.000 0.218 20 P C 0.820 178.177 177.300 0.094 0.000 1.149 20 P CA 0.729 63.887 63.100 0.096 0.000 0.817 20 P CB 0.386 32.129 31.700 0.073 0.000 0.785 21 D N -0.821 119.645 120.400 0.109 0.000 2.218 21 D HA -0.100 4.542 4.640 0.004 0.000 0.204 21 D C 0.664 177.022 176.300 0.097 0.000 0.976 21 D CA 1.123 55.177 54.000 0.091 0.000 0.853 21 D CB -0.784 40.069 40.800 0.087 0.000 0.939 21 D HN 0.334 nan 8.370 nan 0.000 0.481 22 N N -0.863 117.924 118.700 0.146 0.000 2.321 22 N HA 0.306 5.048 4.740 0.004 0.000 0.242 22 N C 0.717 176.315 175.510 0.147 0.000 1.141 22 N CA 0.198 53.346 53.050 0.163 0.000 0.864 22 N CB 1.303 39.946 38.487 0.261 0.000 1.100 22 N HN 0.039 nan 8.380 nan 0.000 0.510 23 G N 0.032 108.888 108.800 0.093 0.000 2.143 23 G HA2 -0.261 3.702 3.960 0.004 0.000 0.248 23 G HA3 -0.261 3.702 3.960 0.004 0.000 0.248 23 G C -0.146 174.764 174.900 0.016 0.000 0.991 23 G CA 0.000 45.129 45.100 0.049 0.000 0.689 23 G HN 0.212 nan 8.290 nan 0.000 0.522 24 V N 1.466 121.392 119.914 0.021 0.000 2.304 24 V HA 0.346 4.468 4.120 0.004 0.000 0.269 24 V C 0.359 176.468 176.094 0.026 0.000 1.036 24 V CA -1.244 61.029 62.300 -0.045 0.000 0.840 24 V CB 0.915 32.636 31.823 -0.171 0.000 1.036 24 V HN 0.329 nan 8.190 nan 0.000 0.466 25 N N 6.029 124.734 118.700 0.008 0.000 2.482 25 N HA 0.270 5.013 4.740 0.004 0.000 0.260 25 N C -2.558 172.973 175.510 0.035 0.000 1.236 25 N CA -1.498 51.566 53.050 0.023 0.000 0.938 25 N CB 0.195 38.686 38.487 0.007 0.000 1.128 25 N HN 0.321 nan 8.380 nan 0.000 0.448 26 P HA 0.007 nan 4.420 nan 0.000 0.263 26 P C 0.712 178.021 177.300 0.015 0.000 1.168 26 P CA 1.007 64.116 63.100 0.015 0.000 0.759 26 P CB 0.272 31.976 31.700 0.006 0.000 0.782 27 G N 1.323 110.133 108.800 0.017 0.000 2.175 27 G HA2 -0.199 3.763 3.960 0.004 0.000 0.244 27 G HA3 -0.199 3.763 3.960 0.004 0.000 0.244 27 G C 0.151 175.072 174.900 0.034 0.000 0.982 27 G CA -0.051 45.061 45.100 0.021 0.000 0.641 27 G HN 0.596 nan 8.290 nan 0.000 0.527 28 T N 1.648 116.237 114.554 0.059 0.000 2.749 28 T HA 0.457 4.810 4.350 0.004 0.000 0.295 28 T C -0.021 174.735 174.700 0.094 0.000 0.936 28 T CA -0.053 62.067 62.100 0.033 0.000 1.060 28 T CB 1.650 70.502 68.868 -0.026 0.000 0.904 28 T HN 0.285 nan 8.240 nan 0.000 0.500 29 D N 1.249 121.667 120.400 0.029 0.000 2.399 29 D HA 0.059 4.702 4.640 0.004 0.000 0.241 29 D C 0.802 177.061 176.300 -0.069 0.000 1.133 29 D CA -0.656 53.377 54.000 0.055 0.000 0.890 29 D CB 0.420 41.233 40.800 0.022 0.000 1.201 29 D HN 0.391 nan 8.370 nan 0.000 0.432 30 F N 3.261 123.069 119.950 -0.236 0.000 2.120 30 F HA -0.226 4.302 4.527 0.003 0.000 0.300 30 F C 2.216 177.699 175.800 -0.528 0.000 1.095 30 F CA 2.075 59.721 58.000 -0.591 0.000 1.249 30 F CB -0.037 38.380 39.000 -0.971 0.000 0.995 30 F HN 0.536 nan 8.300 nan 0.000 0.480 31 K N -0.876 119.344 120.400 -0.300 0.000 2.209 31 K HA -0.172 4.151 4.320 0.004 0.000 0.204 31 K C 1.105 177.520 176.600 -0.310 0.000 1.048 31 K CA 1.859 57.981 56.287 -0.276 0.000 0.940 31 K CB -0.523 31.914 32.500 -0.105 0.000 0.729 31 K HN 0.232 nan 8.250 nan 0.000 0.451 32 D N 1.019 121.244 120.400 -0.292 0.000 2.349 32 D HA 0.129 4.772 4.640 0.004 0.000 0.215 32 D C 0.581 176.679 176.300 -0.337 0.000 1.016 32 D CA 0.124 53.974 54.000 -0.251 0.000 0.870 32 D CB 0.085 40.788 40.800 -0.163 0.000 0.917 32 D HN 0.242 nan 8.370 nan 0.000 0.524 33 I N 2.559 122.802 120.570 -0.546 0.000 2.683 33 I HA -0.012 4.161 4.170 0.004 0.000 0.286 33 I C -1.997 173.852 176.117 -0.447 0.000 1.175 33 I CA -1.439 59.473 61.300 -0.645 0.000 1.429 33 I CB 0.167 37.472 38.000 -1.159 0.000 1.371 33 I HN -0.358 nan 8.210 nan 0.000 0.569 34 P HA -0.103 nan 4.420 nan 0.000 0.259 34 P C -0.104 177.113 177.300 -0.139 0.000 1.163 34 P CA 0.322 63.324 63.100 -0.163 0.000 0.760 34 P CB 0.304 31.950 31.700 -0.090 0.000 0.762 35 D N 1.918 122.244 120.400 -0.123 0.000 2.392 35 D HA -0.114 4.529 4.640 0.004 0.000 0.228 35 D C 0.997 177.277 176.300 -0.034 0.000 1.003 35 D CA 0.921 54.861 54.000 -0.099 0.000 0.917 35 D CB -0.150 40.597 40.800 -0.089 0.000 0.890 35 D HN 0.509 nan 8.370 nan 0.000 0.532 36 D N -1.366 119.030 120.400 -0.007 0.000 2.349 36 D HA -0.090 4.553 4.640 0.004 0.000 0.214 36 D C 0.659 176.986 176.300 0.044 0.000 1.063 36 D CA -0.539 53.466 54.000 0.009 0.000 0.847 36 D CB -0.791 40.008 40.800 -0.001 0.000 0.933 36 D HN 0.184 nan 8.370 nan 0.000 0.513 37 W N 2.513 123.723 121.300 -0.150 0.000 2.181 37 W HA 0.329 4.991 4.660 0.003 0.000 0.335 37 W C -0.120 176.320 176.519 -0.132 0.000 1.310 37 W CA -0.302 56.952 57.345 -0.151 0.000 1.226 37 W CB 0.778 30.104 29.460 -0.223 0.000 1.155 37 W HN -0.109 nan 8.180 nan 0.000 0.565 38 V N 4.339 123.805 119.914 -0.747 0.000 3.046 38 V HA 0.429 4.552 4.120 0.004 0.000 0.316 38 V C -0.125 175.194 176.094 -1.293 0.000 1.104 38 V CA -1.893 59.978 62.300 -0.715 0.000 1.006 38 V CB 0.583 32.199 31.823 -0.346 0.000 1.058 38 V HN 0.809 nan 8.190 nan 0.000 0.440 39 C N 4.170 123.089 119.300 -0.635 0.000 2.517 39 C HA 0.258 4.720 4.460 0.004 0.000 0.403 39 C C -0.446 174.219 174.990 -0.543 0.000 1.467 39 C CA -0.065 58.681 59.018 -0.453 0.000 1.542 39 C CB -0.025 27.704 27.740 -0.018 0.000 2.482 39 C HN 0.902 nan 8.230 nan 0.000 0.610 40 P HA -0.099 nan 4.420 nan 0.000 0.219 40 P C 1.202 178.339 177.300 -0.272 0.000 1.146 40 P CA 1.566 64.417 63.100 -0.416 0.000 0.808 40 P CB 0.046 31.535 31.700 -0.351 0.000 0.779 41 L N -1.523 119.532 121.223 -0.280 0.000 2.253 41 L HA 0.062 4.405 4.340 0.004 0.000 0.205 41 L C 2.113 178.928 176.870 -0.092 0.000 1.078 41 L CA 1.108 55.875 54.840 -0.120 0.000 0.805 41 L CB -0.523 41.518 42.059 -0.030 0.000 0.963 41 L HN 0.133 nan 8.230 nan 0.000 0.459 42 C N -2.666 116.571 119.300 -0.104 0.000 3.491 42 C HA 0.618 5.080 4.460 0.004 0.000 0.298 42 C C 1.587 176.529 174.990 -0.079 0.000 1.424 42 C CA -0.113 58.862 59.018 -0.071 0.000 1.772 42 C CB 0.018 27.730 27.740 -0.046 0.000 2.447 42 C HN 0.673 nan 8.230 nan 0.000 0.670 43 G N 1.344 110.071 108.800 -0.122 0.000 2.184 43 G HA2 0.062 4.025 3.960 0.004 0.000 0.264 43 G HA3 0.062 4.025 3.960 0.004 0.000 0.264 43 G C 0.354 175.208 174.900 -0.077 0.000 0.975 43 G CA 0.370 45.398 45.100 -0.121 0.000 0.642 43 G HN 1.693 nan 8.290 nan 0.000 0.536 44 A N 0.405 123.207 122.820 -0.030 0.000 2.462 44 A HA 0.659 4.981 4.320 0.004 0.000 0.243 44 A C 1.307 178.963 177.584 0.120 0.000 1.076 44 A CA 1.011 53.077 52.037 0.047 0.000 0.773 44 A CB 0.309 19.347 19.000 0.064 0.000 1.010 44 A HN 1.777 nan 8.150 nan 0.000 0.493 45 G N 0.401 109.278 108.800 0.128 0.000 2.634 45 G HA2 0.315 4.277 3.960 0.004 0.000 0.255 45 G HA3 0.315 4.277 3.960 0.004 0.000 0.255 45 G C 0.655 175.755 174.900 0.332 0.000 1.205 45 G CA -0.421 44.767 45.100 0.147 0.000 0.884 45 G HN 0.807 nan 8.290 nan 0.000 0.549 46 K N -0.063 120.475 120.400 0.229 0.000 2.281 46 K HA -0.122 4.201 4.320 0.004 0.000 0.203 46 K C 1.929 178.787 176.600 0.429 0.000 1.046 46 K CA 1.415 57.862 56.287 0.267 0.000 0.938 46 K CB 0.062 32.542 32.500 -0.034 0.000 0.737 46 K HN 0.679 nan 8.250 nan 0.000 0.458 47 D N 0.633 121.205 120.400 0.287 0.000 2.350 47 D HA -0.172 4.470 4.640 0.004 0.000 0.216 47 D C 1.188 177.651 176.300 0.270 0.000 0.968 47 D CA 0.904 55.049 54.000 0.242 0.000 0.894 47 D CB 0.015 40.904 40.800 0.147 0.000 0.909 47 D HN 0.097 nan 8.370 nan 0.000 0.520 48 Q N -0.608 119.404 119.800 0.352 0.000 2.319 48 Q HA 0.175 4.518 4.340 0.004 0.000 0.202 48 Q C -0.270 175.874 176.000 0.240 0.000 0.896 48 Q CA -0.129 55.818 55.803 0.240 0.000 0.942 48 Q CB -0.001 28.825 28.738 0.146 0.000 1.083 48 Q HN 0.281 nan 8.270 nan 0.000 0.510 49 F N 1.043 121.112 119.950 0.198 0.000 2.380 49 F HA 0.378 4.907 4.527 0.003 0.000 0.321 49 F C 0.680 176.556 175.800 0.126 0.000 1.103 49 F CA -0.970 57.129 58.000 0.165 0.000 1.067 49 F CB 1.030 40.121 39.000 0.152 0.000 1.265 49 F HN -0.157 nan 8.300 nan 0.000 0.517 50 E N 0.722 121.064 120.200 0.235 0.000 2.343 50 E HA 0.188 4.541 4.350 0.004 0.000 0.278 50 E C -1.501 174.958 176.600 -0.234 0.000 0.910 50 E CA -0.727 55.711 56.400 0.062 0.000 0.757 50 E CB 1.698 31.401 29.700 0.005 0.000 1.218 50 E HN 0.684 nan 8.360 nan 0.000 0.435 51 E N 2.240 122.121 120.200 -0.531 0.000 2.414 51 E HA 0.109 4.462 4.350 0.004 0.000 0.263 51 E C -0.619 175.714 176.600 -0.445 0.000 1.000 51 E CA -0.307 55.520 56.400 -0.954 0.000 0.914 51 E CB 0.963 30.244 29.700 -0.699 0.000 0.948 51 E HN 0.291 nan 8.360 nan 0.000 0.444 52 V N 5.383 125.063 119.914 -0.390 0.000 2.614 52 V HA 0.050 4.172 4.120 0.004 0.000 0.291 52 V C 0.178 176.177 176.094 -0.158 0.000 1.049 52 V CA 0.258 62.435 62.300 -0.205 0.000 1.038 52 V CB 0.380 32.111 31.823 -0.152 0.000 0.980 52 V HN 0.989 nan 8.190 nan 0.000 0.481 53 E N 0.000 120.133 120.200 -0.111 0.000 0.000 53 E HA 0.000 4.352 4.350 0.004 0.000 0.000 53 E CA 0.000 56.352 56.400 -0.080 0.000 0.000 53 E CB 0.000 29.660 29.700 -0.067 0.000 0.000 53 E HN 0.000 nan 8.360 nan 0.000 0.000