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 1yk5_1_B DATA FIRST_RESID 1 DATA SEQUENCE MAKWRCKICG YIYDEDEGDP DNGISPGTKF EDLPDDWVCP LCGAPKSEFE DATA SEQUENCE RIE 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 0.000 176.322 176.300 0.036 0.000 1.140 1 M CA 0.000 55.321 55.300 0.034 0.000 0.988 1 M CB 0.000 32.628 32.600 0.047 0.000 1.302 2 A N 0.908 123.783 122.820 0.093 0.000 2.286 2 A HA 0.770 5.091 4.320 0.001 0.000 0.286 2 A C -0.998 176.644 177.584 0.096 0.000 1.097 2 A CA -0.302 51.779 52.037 0.073 0.000 0.821 2 A CB 0.638 19.733 19.000 0.159 0.000 1.076 2 A HN 0.580 nan 8.150 nan 0.000 0.490 3 K N -0.022 120.354 120.400 -0.040 0.000 2.324 3 K HA 0.434 4.754 4.320 0.001 0.000 0.253 3 K C -2.033 174.498 176.600 -0.114 0.000 0.932 3 K CA -0.031 56.268 56.287 0.019 0.000 0.799 3 K CB 1.894 34.370 32.500 -0.040 0.000 1.154 3 K HN 0.689 nan 8.250 nan 0.000 0.425 4 W N 2.188 123.520 121.300 0.053 0.000 2.683 4 W HA 0.421 5.082 4.660 0.001 0.000 0.329 4 W C -0.195 176.484 176.519 0.267 0.000 1.037 4 W CA -0.637 56.729 57.345 0.035 0.000 1.232 4 W CB 1.540 30.839 29.460 -0.269 0.000 1.390 4 W HN 0.328 nan 8.180 nan 0.000 0.465 5 R N 2.816 123.522 120.500 0.343 0.000 2.562 5 R HA 0.606 4.947 4.340 0.001 0.000 0.298 5 R C -0.671 175.551 176.300 -0.130 0.000 0.961 5 R CA -0.631 55.565 56.100 0.159 0.000 0.881 5 R CB 1.351 31.667 30.300 0.027 0.000 1.159 5 R HN 0.694 nan 8.270 nan 0.000 0.450 6 C N 5.262 124.268 119.300 -0.491 0.000 2.627 6 C HA 0.171 4.632 4.460 0.001 0.000 0.404 6 C C 1.274 176.070 174.990 -0.322 0.000 1.340 6 C CA -0.215 58.264 59.018 -0.899 0.000 1.758 6 C CB -0.296 27.027 27.740 -0.695 0.000 2.501 6 C HN 0.942 nan 8.230 nan 0.000 0.588 7 K N 4.046 124.307 120.400 -0.232 0.000 2.288 7 K HA -0.066 4.254 4.320 0.001 0.000 0.201 7 K C 1.646 178.200 176.600 -0.076 0.000 1.048 7 K CA 1.122 57.350 56.287 -0.099 0.000 0.956 7 K CB 0.061 32.533 32.500 -0.046 0.000 0.746 7 K HN 0.692 nan 8.250 nan 0.000 0.461 8 I N 0.693 121.208 120.570 -0.093 0.000 2.233 8 I HA -0.207 3.963 4.170 0.001 0.000 0.243 8 I C 2.417 178.511 176.117 -0.038 0.000 1.093 8 I CA 1.281 62.549 61.300 -0.052 0.000 1.380 8 I CB -1.042 36.933 38.000 -0.042 0.000 1.067 8 I HN 0.310 nan 8.210 nan 0.000 0.413 9 C N -1.224 118.051 119.300 -0.041 0.000 3.642 9 C HA 0.672 5.132 4.460 0.001 0.000 0.305 9 C C 1.672 176.679 174.990 0.028 0.000 1.492 9 C CA 0.084 59.103 59.018 0.001 0.000 1.809 9 C CB 0.081 27.832 27.740 0.018 0.000 2.639 9 C HN 0.680 nan 8.230 nan 0.000 0.672 10 G N 0.631 109.434 108.800 0.004 0.000 2.184 10 G HA2 -0.334 3.627 3.960 0.001 0.000 0.264 10 G HA3 -0.334 3.627 3.960 0.001 0.000 0.264 10 G C -0.089 174.855 174.900 0.074 0.000 0.975 10 G CA 0.491 45.602 45.100 0.018 0.000 0.642 10 G HN 1.180 nan 8.290 nan 0.000 0.536 11 Y N 0.997 121.310 120.300 0.021 0.000 2.717 11 Y HA 0.448 4.998 4.550 0.001 0.000 0.330 11 Y C 0.648 176.675 175.900 0.211 0.000 1.217 11 Y CA -0.031 58.145 58.100 0.127 0.000 1.506 11 Y CB 0.271 38.839 38.460 0.180 0.000 1.268 11 Y HN 0.214 nan 8.280 nan 0.000 0.561 12 I N 8.229 128.508 120.570 -0.485 0.000 2.330 12 I HA 0.086 4.257 4.170 0.001 0.000 0.289 12 I C -1.101 174.803 176.117 -0.355 0.000 1.001 12 I CA -0.846 60.326 61.300 -0.213 0.000 1.193 12 I CB 0.672 38.592 38.000 -0.133 0.000 1.345 12 I HN 0.596 nan 8.210 nan 0.000 0.461 13 Y N 6.665 127.048 120.300 0.137 0.000 2.486 13 Y HA 0.196 4.746 4.550 0.001 0.000 0.348 13 Y C -0.136 175.884 175.900 0.200 0.000 1.000 13 Y CA -0.407 57.868 58.100 0.292 0.000 1.253 13 Y CB 0.418 39.156 38.460 0.464 0.000 1.140 13 Y HN 0.452 nan 8.280 nan 0.000 0.526 14 D N 5.527 125.645 120.400 -0.470 0.000 2.373 14 D HA 0.117 4.758 4.640 0.001 0.000 0.227 14 D C 0.520 176.486 176.300 -0.556 0.000 1.091 14 D CA -0.105 53.694 54.000 -0.335 0.000 0.840 14 D CB 1.035 41.716 40.800 -0.198 0.000 1.060 14 D HN 0.820 nan 8.370 nan 0.000 0.502 15 E N 1.984 122.001 120.200 -0.306 0.000 2.160 15 E HA -0.177 4.174 4.350 0.001 0.000 0.195 15 E C 0.735 177.261 176.600 -0.122 0.000 0.991 15 E CA 0.954 57.254 56.400 -0.166 0.000 0.810 15 E CB 0.333 30.096 29.700 0.104 0.000 0.742 15 E HN 0.541 nan 8.360 nan 0.000 0.466 16 D N 0.396 120.738 120.400 -0.096 0.000 2.219 16 D HA -0.118 4.523 4.640 0.001 0.000 0.205 16 D C 1.611 177.868 176.300 -0.071 0.000 0.970 16 D CA 0.825 54.789 54.000 -0.060 0.000 0.851 16 D CB 0.104 40.879 40.800 -0.042 0.000 0.943 16 D HN 0.173 nan 8.370 nan 0.000 0.488 17 E N 0.186 120.313 120.200 -0.121 0.000 2.276 17 E HA 0.143 4.494 4.350 0.001 0.000 0.193 17 E C 1.537 178.101 176.600 -0.060 0.000 0.983 17 E CA 0.452 56.804 56.400 -0.081 0.000 0.861 17 E CB 0.302 29.954 29.700 -0.079 0.000 0.817 17 E HN 0.199 nan 8.360 nan 0.000 0.485 18 G N 1.978 110.693 108.800 -0.140 0.000 2.575 18 G HA2 -0.308 3.653 3.960 0.001 0.000 0.267 18 G HA3 -0.308 3.653 3.960 0.001 0.000 0.267 18 G C -0.356 174.647 174.900 0.173 0.000 1.264 18 G CA 0.332 45.444 45.100 0.020 0.000 0.935 18 G HN 0.288 nan 8.290 nan 0.000 0.568 19 D N 0.215 120.780 120.400 0.276 0.000 2.846 19 D HA 0.448 5.089 4.640 0.001 0.000 0.279 19 D C -1.067 175.363 176.300 0.218 0.000 1.222 19 D CA -0.755 53.446 54.000 0.336 0.000 0.769 19 D CB 0.824 41.959 40.800 0.558 0.000 1.299 19 D HN 0.100 nan 8.370 nan 0.000 0.537 20 P HA -0.037 nan 4.420 nan 0.000 0.223 20 P C 0.772 178.129 177.300 0.095 0.000 1.151 20 P CA 0.602 63.763 63.100 0.102 0.000 0.787 20 P CB 0.542 32.286 31.700 0.074 0.000 0.788 21 D N -0.427 120.039 120.400 0.110 0.000 2.263 21 D HA -0.077 4.564 4.640 0.001 0.000 0.208 21 D C 1.044 177.394 176.300 0.083 0.000 0.971 21 D CA 0.920 54.973 54.000 0.088 0.000 0.867 21 D CB -0.435 40.419 40.800 0.090 0.000 0.929 21 D HN 0.185 nan 8.370 nan 0.000 0.492 22 N N -0.482 118.289 118.700 0.118 0.000 2.273 22 N HA 0.169 4.909 4.740 0.001 0.000 0.231 22 N C 0.909 176.485 175.510 0.111 0.000 1.134 22 N CA 0.365 53.481 53.050 0.110 0.000 0.856 22 N CB 1.393 39.967 38.487 0.146 0.000 1.068 22 N HN 0.126 nan 8.380 nan 0.000 0.510 23 G N 0.780 109.633 108.800 0.089 0.000 2.143 23 G HA2 -0.226 3.735 3.960 0.001 0.000 0.249 23 G HA3 -0.226 3.735 3.960 0.001 0.000 0.249 23 G C -0.048 174.890 174.900 0.063 0.000 0.981 23 G CA -0.276 44.863 45.100 0.065 0.000 0.665 23 G HN 0.261 nan 8.290 nan 0.000 0.528 24 I N 2.157 122.781 120.570 0.091 0.000 2.312 24 I HA 0.313 4.484 4.170 0.001 0.000 0.290 24 I C 0.837 176.993 176.117 0.065 0.000 1.008 24 I CA -0.505 60.833 61.300 0.064 0.000 1.226 24 I CB 0.987 39.032 38.000 0.074 0.000 1.371 24 I HN 0.061 nan 8.210 nan 0.000 0.468 25 S N 8.637 124.358 115.700 0.034 0.000 2.560 25 S HA 0.157 4.628 4.470 0.001 0.000 0.284 25 S C -2.207 172.414 174.600 0.035 0.000 1.327 25 S CA -0.701 57.517 58.200 0.030 0.000 1.055 25 S CB 0.018 63.226 63.200 0.013 0.000 0.868 25 S HN 0.410 nan 8.310 nan 0.000 0.506 26 P HA 0.170 nan 4.420 nan 0.000 0.262 26 P C 0.949 178.254 177.300 0.007 0.000 1.182 26 P CA 0.961 64.067 63.100 0.010 0.000 0.761 26 P CB 0.134 31.838 31.700 0.007 0.000 0.795 27 G N 1.569 110.370 108.800 0.003 0.000 2.195 27 G HA2 -0.194 3.766 3.960 0.001 0.000 0.224 27 G HA3 -0.194 3.766 3.960 0.001 0.000 0.224 27 G C 0.228 175.144 174.900 0.027 0.000 0.990 27 G CA -0.208 44.898 45.100 0.011 0.000 0.639 27 G HN 0.567 nan 8.290 nan 0.000 0.514 28 T N 2.767 117.346 114.554 0.042 0.000 2.799 28 T HA 0.403 4.754 4.350 0.001 0.000 0.296 28 T C 0.691 175.438 174.700 0.079 0.000 0.947 28 T CA 0.240 62.358 62.100 0.031 0.000 1.141 28 T CB 0.941 69.809 68.868 0.000 0.000 0.891 28 T HN 0.377 nan 8.240 nan 0.000 0.533 29 K N 2.269 122.683 120.400 0.024 0.000 2.355 29 K HA 0.107 4.427 4.320 0.001 0.000 0.270 29 K C 0.897 177.439 176.600 -0.095 0.000 1.003 29 K CA -0.404 55.913 56.287 0.050 0.000 0.957 29 K CB 0.380 32.901 32.500 0.035 0.000 0.939 29 K HN 0.481 nan 8.250 nan 0.000 0.482 30 F N 3.121 122.901 119.950 -0.283 0.000 2.091 30 F HA -0.263 4.265 4.527 0.001 0.000 0.299 30 F C 2.280 177.673 175.800 -0.679 0.000 1.103 30 F CA 2.124 59.649 58.000 -0.791 0.000 1.228 30 F CB -0.040 38.009 39.000 -1.586 0.000 0.984 30 F HN 0.738 nan 8.300 nan 0.000 0.477 31 E N -0.884 119.096 120.200 -0.365 0.000 2.265 31 E HA -0.216 4.134 4.350 0.001 0.000 0.196 31 E C 0.826 177.235 176.600 -0.318 0.000 0.996 31 E CA 1.548 57.765 56.400 -0.306 0.000 0.832 31 E CB -0.532 29.112 29.700 -0.094 0.000 0.756 31 E HN 0.436 nan 8.360 nan 0.000 0.491 32 D N 0.784 120.997 120.400 -0.311 0.000 2.349 32 D HA 0.161 4.802 4.640 0.001 0.000 0.214 32 D C 0.490 176.585 176.300 -0.342 0.000 1.063 32 D CA -0.027 53.818 54.000 -0.257 0.000 0.847 32 D CB 0.252 40.956 40.800 -0.159 0.000 0.933 32 D HN 0.196 nan 8.370 nan 0.000 0.513 33 L N 2.021 122.905 121.223 -0.564 0.000 2.483 33 L HA 0.114 4.455 4.340 0.001 0.000 0.276 33 L C -1.839 174.789 176.870 -0.404 0.000 1.213 33 L CA -1.368 53.084 54.840 -0.647 0.000 0.843 33 L CB -0.149 41.202 42.059 -1.179 0.000 1.107 33 L HN -0.249 nan 8.230 nan 0.000 0.487 34 P HA -0.019 nan 4.420 nan 0.000 0.266 34 P C -0.092 177.143 177.300 -0.109 0.000 1.193 34 P CA -0.108 62.915 63.100 -0.127 0.000 0.770 34 P CB 0.513 32.189 31.700 -0.040 0.000 0.836 35 D N 1.131 121.475 120.400 -0.092 0.000 2.170 35 D HA -0.210 4.431 4.640 0.001 0.000 0.193 35 D C 1.142 177.422 176.300 -0.033 0.000 1.004 35 D CA 1.712 55.671 54.000 -0.069 0.000 0.860 35 D CB -0.345 40.422 40.800 -0.054 0.000 0.931 35 D HN 0.558 nan 8.370 nan 0.000 0.448 36 D N -1.422 118.969 120.400 -0.015 0.000 2.328 36 D HA -0.092 4.549 4.640 0.001 0.000 0.226 36 D C 0.167 176.467 176.300 -0.000 0.000 1.066 36 D CA -0.395 53.597 54.000 -0.014 0.000 0.861 36 D CB -0.903 39.884 40.800 -0.022 0.000 0.912 36 D HN 0.287 nan 8.370 nan 0.000 0.521 37 W N 2.034 123.230 121.300 -0.173 0.000 2.266 37 W HA 0.357 5.017 4.660 0.001 0.000 0.317 37 W C -0.176 176.233 176.519 -0.183 0.000 1.310 37 W CA -0.381 56.843 57.345 -0.201 0.000 1.207 37 W CB 0.808 30.086 29.460 -0.304 0.000 1.199 37 W HN -0.093 nan 8.180 nan 0.000 0.544 38 V N 4.234 123.662 119.914 -0.811 0.000 3.102 38 V HA 0.445 4.566 4.120 0.001 0.000 0.312 38 V C -0.263 175.071 176.094 -1.267 0.000 1.135 38 V CA -1.891 59.997 62.300 -0.687 0.000 1.022 38 V CB 0.736 32.360 31.823 -0.332 0.000 1.056 38 V HN 0.721 nan 8.190 nan 0.000 0.436 39 C N 4.820 123.786 119.300 -0.557 0.000 2.517 39 C HA 0.246 4.707 4.460 0.001 0.000 0.403 39 C C -0.339 174.330 174.990 -0.534 0.000 1.467 39 C CA 0.114 58.909 59.018 -0.371 0.000 1.542 39 C CB -0.080 27.694 27.740 0.057 0.000 2.482 39 C HN 0.891 nan 8.230 nan 0.000 0.610 40 P HA -0.090 nan 4.420 nan 0.000 0.222 40 P C 1.429 178.554 177.300 -0.292 0.000 1.147 40 P CA 1.162 63.990 63.100 -0.453 0.000 0.790 40 P CB 0.031 31.499 31.700 -0.387 0.000 0.780 41 L N -0.324 120.729 121.223 -0.282 0.000 2.145 41 L HA -0.010 4.331 4.340 0.001 0.000 0.201 41 L C 2.175 178.993 176.870 -0.086 0.000 1.075 41 L CA 1.507 56.279 54.840 -0.114 0.000 0.773 41 L CB -0.239 41.814 42.059 -0.011 0.000 0.936 41 L HN 0.057 nan 8.230 nan 0.000 0.451 42 C N -2.300 116.947 119.300 -0.089 0.000 3.230 42 C HA 0.562 5.023 4.460 0.001 0.000 0.300 42 C C 1.661 176.608 174.990 -0.071 0.000 1.292 42 C CA 0.032 59.015 59.018 -0.059 0.000 1.707 42 C CB -0.219 27.500 27.740 -0.034 0.000 2.181 42 C HN 0.724 nan 8.230 nan 0.000 0.655 43 G N 1.172 109.906 108.800 -0.111 0.000 2.159 43 G HA2 0.095 4.055 3.960 0.001 0.000 0.256 43 G HA3 0.095 4.055 3.960 0.001 0.000 0.256 43 G C 0.270 175.131 174.900 -0.065 0.000 0.977 43 G CA 0.349 45.381 45.100 -0.114 0.000 0.652 43 G HN 1.589 nan 8.290 nan 0.000 0.531 44 A N 1.154 123.967 122.820 -0.013 0.000 2.462 44 A HA 0.669 4.989 4.320 0.001 0.000 0.243 44 A C -0.827 176.842 177.584 0.142 0.000 1.076 44 A CA -0.393 51.680 52.037 0.061 0.000 0.773 44 A CB 0.438 19.478 19.000 0.067 0.000 1.010 44 A HN 0.276 nan 8.150 nan 0.000 0.493 45 P HA 0.132 nan 4.420 nan 0.000 0.273 45 P C 0.219 177.733 177.300 0.356 0.000 1.250 45 P CA -0.238 62.964 63.100 0.170 0.000 0.793 45 P CB 0.598 32.362 31.700 0.107 0.000 1.011 46 K N 0.182 120.748 120.400 0.278 0.000 2.209 46 K HA -0.095 4.225 4.320 0.001 0.000 0.204 46 K C 2.021 178.919 176.600 0.497 0.000 1.048 46 K CA 1.875 58.378 56.287 0.360 0.000 0.940 46 K CB -0.467 32.024 32.500 -0.014 0.000 0.729 46 K HN 0.506 nan 8.250 nan 0.000 0.451 47 S N 1.116 117.008 115.700 0.319 0.000 2.469 47 S HA -0.087 4.384 4.470 0.001 0.000 0.238 47 S C 1.158 175.934 174.600 0.294 0.000 0.998 47 S CA 0.831 59.195 58.200 0.272 0.000 0.957 47 S CB -0.051 63.249 63.200 0.168 0.000 0.764 47 S HN 0.197 nan 8.310 nan 0.000 0.514 48 E N 0.564 120.973 120.200 0.349 0.000 2.437 48 E HA 0.318 4.669 4.350 0.001 0.000 0.189 48 E C -0.790 175.930 176.600 0.200 0.000 1.054 48 E CA -0.118 56.416 56.400 0.223 0.000 0.874 48 E CB -0.235 29.535 29.700 0.118 0.000 1.011 48 E HN 0.537 nan 8.360 nan 0.000 0.474 49 F N 1.601 121.695 119.950 0.239 0.000 2.425 49 F HA 0.263 4.791 4.527 0.001 0.000 0.331 49 F C 0.844 176.770 175.800 0.209 0.000 1.085 49 F CA -1.072 57.067 58.000 0.232 0.000 1.028 49 F CB 1.233 40.367 39.000 0.224 0.000 1.177 49 F HN -0.162 nan 8.300 nan 0.000 0.487 50 E N 1.622 121.995 120.200 0.289 0.000 2.317 50 E HA 0.455 4.805 4.350 0.001 0.000 0.270 50 E C -1.084 175.408 176.600 -0.180 0.000 0.885 50 E CA -1.270 55.193 56.400 0.105 0.000 0.760 50 E CB 2.041 31.752 29.700 0.017 0.000 1.227 50 E HN 0.569 nan 8.360 nan 0.000 0.434 51 R N 2.386 122.472 120.500 -0.689 0.000 2.442 51 R HA 0.185 4.525 4.340 0.001 0.000 0.291 51 R C 0.780 176.770 176.300 -0.516 0.000 1.069 51 R CA 0.094 55.519 56.100 -1.125 0.000 1.022 51 R CB 0.358 29.800 30.300 -1.431 0.000 0.976 51 R HN 0.823 nan 8.270 nan 0.000 0.443 52 I N -0.793 119.539 120.570 -0.396 0.000 4.181 52 I HA 0.408 4.579 4.170 0.001 0.000 0.331 52 I C 0.204 176.207 176.117 -0.190 0.000 1.312 52 I CA -0.121 61.046 61.300 -0.222 0.000 1.146 52 I CB 0.379 38.297 38.000 -0.137 0.000 1.074 52 I HN 0.554 nan 8.210 nan 0.000 0.402 53 E N 0.000 120.062 120.200 -0.230 0.000 0.000 53 E HA 0.000 4.351 4.350 0.001 0.000 0.000 53 E CA 0.000 56.306 56.400 -0.157 0.000 0.000 53 E CB 0.000 29.636 29.700 -0.107 0.000 0.000 53 E HN 0.000 nan 8.360 nan 0.000 0.000