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_D 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 0.000 176.323 176.300 0.038 0.000 1.140 1 M CA 0.000 55.321 55.300 0.035 0.000 0.988 1 M CB 0.000 32.627 32.600 0.045 0.000 1.302 2 A N 0.774 123.654 122.820 0.099 0.000 2.294 2 A HA 0.843 5.162 4.320 -0.000 0.000 0.330 2 A C -1.144 176.506 177.584 0.109 0.000 1.133 2 A CA -0.495 51.592 52.037 0.084 0.000 0.836 2 A CB 0.940 20.047 19.000 0.179 0.000 1.190 2 A HN 0.597 nan 8.150 nan 0.000 0.492 3 K N 0.201 120.580 120.400 -0.036 0.000 2.345 3 K HA 0.414 4.734 4.320 -0.000 0.000 0.255 3 K C -2.049 174.465 176.600 -0.143 0.000 0.934 3 K CA 0.013 56.301 56.287 0.003 0.000 0.801 3 K CB 1.829 34.294 32.500 -0.059 0.000 1.137 3 K HN 0.670 nan 8.250 nan 0.000 0.424 4 W N 2.263 123.594 121.300 0.052 0.000 2.656 4 W HA 0.418 5.078 4.660 -0.000 0.000 0.327 4 W C -0.119 176.558 176.519 0.264 0.000 1.041 4 W CA -0.627 56.749 57.345 0.052 0.000 1.229 4 W CB 1.513 30.867 29.460 -0.177 0.000 1.397 4 W HN 0.310 nan 8.180 nan 0.000 0.479 5 R N 2.901 123.583 120.500 0.303 0.000 2.445 5 R HA 0.541 4.881 4.340 -0.000 0.000 0.308 5 R C -0.559 175.656 176.300 -0.142 0.000 0.961 5 R CA -0.656 55.522 56.100 0.131 0.000 0.862 5 R CB 1.269 31.571 30.300 0.003 0.000 1.144 5 R HN 0.693 nan 8.270 nan 0.000 0.447 6 C N 5.462 124.466 119.300 -0.492 0.000 2.657 6 C HA 0.117 4.577 4.460 -0.000 0.000 0.404 6 C C 1.340 176.145 174.990 -0.309 0.000 1.369 6 C CA -0.064 58.449 59.018 -0.842 0.000 1.665 6 C CB -0.472 26.900 27.740 -0.613 0.000 2.453 6 C HN 0.936 nan 8.230 nan 0.000 0.599 7 K N 3.980 124.244 120.400 -0.227 0.000 2.283 7 K HA -0.068 4.251 4.320 -0.000 0.000 0.202 7 K C 1.701 178.259 176.600 -0.071 0.000 1.048 7 K CA 1.134 57.364 56.287 -0.095 0.000 0.948 7 K CB 0.070 32.544 32.500 -0.043 0.000 0.742 7 K HN 0.706 nan 8.250 nan 0.000 0.458 8 I N 0.587 121.106 120.570 -0.085 0.000 2.193 8 I HA -0.220 3.950 4.170 -0.000 0.000 0.240 8 I C 2.469 178.566 176.117 -0.034 0.000 1.084 8 I CA 1.320 62.591 61.300 -0.047 0.000 1.365 8 I CB -1.026 36.951 38.000 -0.039 0.000 1.064 8 I HN 0.311 nan 8.210 nan 0.000 0.410 9 C N -1.095 118.183 119.300 -0.036 0.000 3.491 9 C HA 0.656 5.115 4.460 -0.000 0.000 0.298 9 C C 1.684 176.690 174.990 0.027 0.000 1.424 9 C CA 0.131 59.150 59.018 0.002 0.000 1.772 9 C CB 0.079 27.829 27.740 0.016 0.000 2.447 9 C HN 0.692 nan 8.230 nan 0.000 0.670 10 G N 0.549 109.352 108.800 0.005 0.000 2.159 10 G HA2 -0.320 3.639 3.960 -0.000 0.000 0.256 10 G HA3 -0.320 3.639 3.960 -0.000 0.000 0.256 10 G C -0.110 174.830 174.900 0.068 0.000 0.977 10 G CA 0.439 45.548 45.100 0.015 0.000 0.652 10 G HN 1.182 nan 8.290 nan 0.000 0.531 11 Y N 0.988 121.299 120.300 0.018 0.000 2.620 11 Y HA 0.465 5.015 4.550 -0.000 0.000 0.330 11 Y C 0.609 176.626 175.900 0.195 0.000 1.186 11 Y CA -0.106 58.063 58.100 0.115 0.000 1.467 11 Y CB 0.277 38.832 38.460 0.159 0.000 1.262 11 Y HN 0.219 nan 8.280 nan 0.000 0.550 12 I N 8.096 128.346 120.570 -0.532 0.000 2.339 12 I HA 0.112 4.281 4.170 -0.000 0.000 0.290 12 I C -1.121 174.703 176.117 -0.489 0.000 0.994 12 I CA -0.887 60.225 61.300 -0.313 0.000 1.191 12 I CB 0.816 38.725 38.000 -0.153 0.000 1.343 12 I HN 0.599 nan 8.210 nan 0.000 0.458 13 Y N 6.436 126.740 120.300 0.007 0.000 2.404 13 Y HA 0.240 4.789 4.550 -0.000 0.000 0.344 13 Y C -0.254 175.747 175.900 0.170 0.000 0.995 13 Y CA -0.416 57.813 58.100 0.215 0.000 1.201 13 Y CB 0.555 39.294 38.460 0.464 0.000 1.151 13 Y HN 0.457 nan 8.280 nan 0.000 0.517 14 D N 5.538 125.603 120.400 -0.557 0.000 2.392 14 D HA 0.128 4.767 4.640 -0.000 0.000 0.228 14 D C 0.450 176.379 176.300 -0.619 0.000 1.074 14 D CA -0.138 53.632 54.000 -0.384 0.000 0.838 14 D CB 1.093 41.761 40.800 -0.220 0.000 1.067 14 D HN 0.832 nan 8.370 nan 0.000 0.511 15 E N 1.967 121.950 120.200 -0.362 0.000 2.160 15 E HA -0.183 4.166 4.350 -0.000 0.000 0.195 15 E C 0.767 177.291 176.600 -0.127 0.000 0.991 15 E CA 0.967 57.253 56.400 -0.189 0.000 0.810 15 E CB 0.346 30.095 29.700 0.082 0.000 0.742 15 E HN 0.530 nan 8.360 nan 0.000 0.466 16 D N 0.517 120.854 120.400 -0.104 0.000 2.178 16 D HA -0.132 4.508 4.640 -0.000 0.000 0.201 16 D C 1.752 178.012 176.300 -0.067 0.000 0.980 16 D CA 0.899 54.862 54.000 -0.061 0.000 0.842 16 D CB 0.048 40.822 40.800 -0.044 0.000 0.948 16 D HN 0.167 nan 8.370 nan 0.000 0.472 17 E N 0.273 120.406 120.200 -0.112 0.000 2.190 17 E HA 0.119 4.469 4.350 -0.000 0.000 0.191 17 E C 1.577 178.151 176.600 -0.043 0.000 0.978 17 E CA 0.606 56.964 56.400 -0.070 0.000 0.839 17 E CB 0.038 29.697 29.700 -0.068 0.000 0.787 17 E HN 0.230 nan 8.360 nan 0.000 0.473 18 G N 1.759 110.496 108.800 -0.105 0.000 2.569 18 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.259 18 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.259 18 G C -0.403 174.625 174.900 0.213 0.000 1.263 18 G CA 0.280 45.422 45.100 0.071 0.000 0.928 18 G HN 0.289 nan 8.290 nan 0.000 0.572 19 D N 0.026 120.589 120.400 0.273 0.000 2.846 19 D HA 0.487 5.127 4.640 -0.000 0.000 0.279 19 D C -1.268 175.149 176.300 0.196 0.000 1.222 19 D CA -0.774 53.413 54.000 0.311 0.000 0.769 19 D CB 0.812 41.913 40.800 0.500 0.000 1.299 19 D HN 0.074 nan 8.370 nan 0.000 0.537 20 P HA -0.059 nan 4.420 nan 0.000 0.216 20 P C 1.084 178.434 177.300 0.084 0.000 1.153 20 P CA 0.750 63.906 63.100 0.092 0.000 0.848 20 P CB 0.371 32.113 31.700 0.069 0.000 0.787 21 D N -0.857 119.596 120.400 0.089 0.000 2.350 21 D HA -0.080 4.560 4.640 -0.000 0.000 0.216 21 D C 0.905 177.249 176.300 0.074 0.000 0.968 21 D CA 0.718 54.760 54.000 0.071 0.000 0.894 21 D CB -0.237 40.603 40.800 0.067 0.000 0.909 21 D HN 0.378 nan 8.370 nan 0.000 0.520 22 N N -1.407 117.354 118.700 0.102 0.000 2.338 22 N HA 0.142 4.882 4.740 -0.000 0.000 0.251 22 N C 0.783 176.355 175.510 0.104 0.000 1.199 22 N CA 0.313 53.420 53.050 0.095 0.000 0.879 22 N CB 1.039 39.573 38.487 0.078 0.000 1.159 22 N HN -0.015 nan 8.380 nan 0.000 0.514 23 G N 0.984 109.836 108.800 0.086 0.000 2.159 23 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.227 23 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.227 23 G C -0.353 174.580 174.900 0.056 0.000 0.986 23 G CA -0.165 44.972 45.100 0.062 0.000 0.651 23 G HN 0.346 nan 8.290 nan 0.000 0.523 24 I N 2.419 123.038 120.570 0.082 0.000 2.328 24 I HA 0.369 4.539 4.170 -0.000 0.000 0.287 24 I C 0.784 176.942 176.117 0.069 0.000 1.012 24 I CA -0.725 60.610 61.300 0.059 0.000 1.195 24 I CB 0.903 38.948 38.000 0.075 0.000 1.350 24 I HN 0.092 nan 8.210 nan 0.000 0.464 25 S N 8.332 124.054 115.700 0.037 0.000 2.572 25 S HA 0.229 4.699 4.470 -0.000 0.000 0.279 25 S C -2.258 172.367 174.600 0.042 0.000 1.341 25 S CA -0.822 57.399 58.200 0.034 0.000 1.043 25 S CB -0.029 63.180 63.200 0.016 0.000 0.887 25 S HN 0.412 nan 8.310 nan 0.000 0.516 26 P HA 0.129 nan 4.420 nan 0.000 0.263 26 P C 0.979 178.287 177.300 0.013 0.000 1.175 26 P CA 1.153 64.262 63.100 0.016 0.000 0.761 26 P CB 0.038 31.743 31.700 0.009 0.000 0.794 27 G N 1.326 110.131 108.800 0.008 0.000 2.176 27 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.253 27 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.253 27 G C 0.203 175.120 174.900 0.028 0.000 0.979 27 G CA 0.012 45.121 45.100 0.015 0.000 0.641 27 G HN 0.597 nan 8.290 nan 0.000 0.530 28 T N 2.198 116.780 114.554 0.047 0.000 2.737 28 T HA 0.431 4.781 4.350 -0.000 0.000 0.296 28 T C 0.710 175.455 174.700 0.076 0.000 0.922 28 T CA 0.099 62.216 62.100 0.029 0.000 1.079 28 T CB 0.949 69.818 68.868 0.001 0.000 0.892 28 T HN 0.402 nan 8.240 nan 0.000 0.514 29 K N 2.088 122.501 120.400 0.022 0.000 2.258 29 K HA 0.178 4.497 4.320 -0.000 0.000 0.264 29 K C 0.868 177.424 176.600 -0.074 0.000 1.007 29 K CA -0.512 55.807 56.287 0.053 0.000 0.941 29 K CB 0.470 32.991 32.500 0.034 0.000 0.966 29 K HN 0.461 nan 8.250 nan 0.000 0.480 30 F N 3.024 122.803 119.950 -0.286 0.000 2.126 30 F HA -0.232 4.294 4.527 -0.000 0.000 0.299 30 F C 2.238 177.664 175.800 -0.623 0.000 1.096 30 F CA 1.878 59.450 58.000 -0.714 0.000 1.255 30 F CB 0.064 38.187 39.000 -1.461 0.000 0.997 30 F HN 0.680 nan 8.300 nan 0.000 0.479 31 E N -0.717 119.280 120.200 -0.338 0.000 2.409 31 E HA -0.198 4.152 4.350 -0.000 0.000 0.198 31 E C 0.768 177.179 176.600 -0.314 0.000 1.024 31 E CA 1.379 57.592 56.400 -0.311 0.000 0.861 31 E CB -0.649 28.985 29.700 -0.109 0.000 0.788 31 E HN 0.445 nan 8.360 nan 0.000 0.521 32 D N 0.763 120.977 120.400 -0.309 0.000 2.349 32 D HA 0.181 4.821 4.640 -0.000 0.000 0.214 32 D C 0.588 176.679 176.300 -0.348 0.000 1.063 32 D CA -0.093 53.752 54.000 -0.258 0.000 0.847 32 D CB 0.309 41.009 40.800 -0.167 0.000 0.933 32 D HN 0.172 nan 8.370 nan 0.000 0.513 33 L N 1.823 122.706 121.223 -0.566 0.000 2.483 33 L HA 0.112 4.451 4.340 -0.000 0.000 0.276 33 L C -1.853 174.760 176.870 -0.428 0.000 1.213 33 L CA -1.360 53.080 54.840 -0.666 0.000 0.843 33 L CB -0.215 41.133 42.059 -1.185 0.000 1.107 33 L HN -0.269 nan 8.230 nan 0.000 0.487 34 P HA -0.083 nan 4.420 nan 0.000 0.264 34 P C 0.179 177.402 177.300 -0.127 0.000 1.179 34 P CA -0.063 62.952 63.100 -0.141 0.000 0.763 34 P CB 0.345 32.017 31.700 -0.045 0.000 0.806 35 D N 2.461 122.797 120.400 -0.107 0.000 2.190 35 D HA -0.242 4.398 4.640 -0.000 0.000 0.200 35 D C 0.691 176.967 176.300 -0.039 0.000 0.992 35 D CA 1.430 55.380 54.000 -0.084 0.000 0.854 35 D CB -0.455 40.306 40.800 -0.065 0.000 0.936 35 D HN 0.527 nan 8.370 nan 0.000 0.462 36 D N -0.896 119.494 120.400 -0.017 0.000 2.340 36 D HA -0.102 4.538 4.640 -0.000 0.000 0.220 36 D C 0.528 176.839 176.300 0.018 0.000 1.039 36 D CA -0.523 53.474 54.000 -0.005 0.000 0.866 36 D CB -0.704 40.089 40.800 -0.012 0.000 0.913 36 D HN 0.299 nan 8.370 nan 0.000 0.523 37 W N 2.661 123.858 121.300 -0.171 0.000 2.190 37 W HA 0.297 4.956 4.660 -0.001 0.000 0.330 37 W C -0.179 176.240 176.519 -0.166 0.000 1.299 37 W CA -0.252 56.978 57.345 -0.191 0.000 1.215 37 W CB 0.855 30.141 29.460 -0.291 0.000 1.147 37 W HN -0.116 nan 8.180 nan 0.000 0.563 38 V N 4.157 123.602 119.914 -0.782 0.000 3.102 38 V HA 0.438 4.558 4.120 -0.000 0.000 0.312 38 V C -0.351 175.030 176.094 -1.189 0.000 1.135 38 V CA -1.895 59.999 62.300 -0.676 0.000 1.022 38 V CB 0.690 32.318 31.823 -0.324 0.000 1.056 38 V HN 0.789 nan 8.190 nan 0.000 0.436 39 C N 4.636 123.609 119.300 -0.545 0.000 2.517 39 C HA 0.280 4.740 4.460 -0.000 0.000 0.403 39 C C -0.431 174.237 174.990 -0.536 0.000 1.467 39 C CA 0.089 58.873 59.018 -0.390 0.000 1.542 39 C CB 0.024 27.780 27.740 0.025 0.000 2.482 39 C HN 0.894 nan 8.230 nan 0.000 0.610 40 P HA -0.069 nan 4.420 nan 0.000 0.222 40 P C 1.325 178.437 177.300 -0.314 0.000 1.147 40 P CA 1.044 63.862 63.100 -0.469 0.000 0.790 40 P CB 0.060 31.504 31.700 -0.427 0.000 0.780 41 L N -0.433 120.602 121.223 -0.314 0.000 2.200 41 L HA 0.017 4.356 4.340 -0.000 0.000 0.200 41 L C 2.054 178.865 176.870 -0.098 0.000 1.072 41 L CA 1.413 56.170 54.840 -0.138 0.000 0.787 41 L CB -0.253 41.783 42.059 -0.039 0.000 0.957 41 L HN 0.056 nan 8.230 nan 0.000 0.459 42 C N -2.435 116.805 119.300 -0.100 0.000 3.392 42 C HA 0.627 5.086 4.460 -0.000 0.000 0.301 42 C C 1.652 176.598 174.990 -0.074 0.000 1.354 42 C CA -0.060 58.919 59.018 -0.065 0.000 1.732 42 C CB -0.215 27.502 27.740 -0.037 0.000 2.269 42 C HN 0.721 nan 8.230 nan 0.000 0.673 43 G N 1.240 109.972 108.800 -0.113 0.000 2.159 43 G HA2 0.088 4.048 3.960 -0.000 0.000 0.256 43 G HA3 0.088 4.048 3.960 -0.000 0.000 0.256 43 G C 0.315 175.175 174.900 -0.067 0.000 0.977 43 G CA 0.350 45.382 45.100 -0.113 0.000 0.652 43 G HN 1.612 nan 8.290 nan 0.000 0.531 44 A N 1.222 124.029 122.820 -0.021 0.000 2.445 44 A HA 0.656 4.975 4.320 -0.000 0.000 0.242 44 A C -0.747 176.908 177.584 0.119 0.000 1.075 44 A CA -0.252 51.814 52.037 0.048 0.000 0.777 44 A CB 0.432 19.464 19.000 0.053 0.000 1.013 44 A HN 0.312 nan 8.150 nan 0.000 0.493 45 P HA 0.140 nan 4.420 nan 0.000 0.274 45 P C 0.166 177.676 177.300 0.349 0.000 1.256 45 P CA -0.290 62.907 63.100 0.161 0.000 0.795 45 P CB 0.690 32.455 31.700 0.107 0.000 1.038 46 K N 0.144 120.706 120.400 0.271 0.000 2.211 46 K HA -0.093 4.227 4.320 -0.000 0.000 0.204 46 K C 1.999 178.895 176.600 0.493 0.000 1.047 46 K CA 1.941 58.425 56.287 0.329 0.000 0.935 46 K CB -0.399 32.090 32.500 -0.020 0.000 0.728 46 K HN 0.510 nan 8.250 nan 0.000 0.452 47 S N 0.776 116.670 115.700 0.323 0.000 2.507 47 S HA -0.044 4.426 4.470 -0.000 0.000 0.235 47 S C 1.208 175.988 174.600 0.300 0.000 0.988 47 S CA 0.669 59.037 58.200 0.280 0.000 0.944 47 S CB 0.054 63.355 63.200 0.169 0.000 0.762 47 S HN 0.177 nan 8.310 nan 0.000 0.526 48 E N 0.469 120.882 120.200 0.355 0.000 2.465 48 E HA 0.305 4.655 4.350 -0.000 0.000 0.191 48 E C -0.831 175.889 176.600 0.201 0.000 1.053 48 E CA -0.076 56.459 56.400 0.226 0.000 0.869 48 E CB -0.059 29.713 29.700 0.120 0.000 0.977 48 E HN 0.535 nan 8.360 nan 0.000 0.483 49 F N 1.506 121.619 119.950 0.272 0.000 2.425 49 F HA 0.243 4.770 4.527 -0.000 0.000 0.331 49 F C 0.836 176.786 175.800 0.249 0.000 1.085 49 F CA -0.929 57.245 58.000 0.289 0.000 1.028 49 F CB 1.191 40.423 39.000 0.387 0.000 1.177 49 F HN -0.169 nan 8.300 nan 0.000 0.487 50 E N 1.462 121.851 120.200 0.315 0.000 2.367 50 E HA 0.429 4.779 4.350 -0.000 0.000 0.273 50 E C -1.114 175.338 176.600 -0.246 0.000 0.903 50 E CA -1.275 55.186 56.400 0.101 0.000 0.764 50 E CB 1.918 31.626 29.700 0.014 0.000 1.252 50 E HN 0.553 nan 8.360 nan 0.000 0.446 51 R N 2.310 122.318 120.500 -0.820 0.000 2.401 51 R HA 0.164 4.504 4.340 -0.000 0.000 0.299 51 R C 0.761 176.721 176.300 -0.568 0.000 1.064 51 R CA 0.162 55.531 56.100 -1.219 0.000 1.000 51 R CB 0.279 29.736 30.300 -1.406 0.000 0.973 51 R HN 0.799 nan 8.270 nan 0.000 0.438 52 I N -0.831 119.476 120.570 -0.438 0.000 4.181 52 I HA 0.398 4.568 4.170 -0.000 0.000 0.331 52 I C 0.131 176.124 176.117 -0.206 0.000 1.312 52 I CA -0.114 61.039 61.300 -0.246 0.000 1.146 52 I CB 0.425 38.331 38.000 -0.157 0.000 1.074 52 I HN 0.500 nan 8.210 nan 0.000 0.402 53 E N 0.000 120.055 120.200 -0.242 0.000 0.000 53 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 53 E CA 0.000 56.302 56.400 -0.164 0.000 0.000 53 E CB 0.000 29.632 29.700 -0.113 0.000 0.000 53 E HN 0.000 nan 8.360 nan 0.000 0.000