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 1mvk_1_J DATA FIRST_RESID 1 DATA SEQUENCE MQYKVILNXX XXXXXXXXEA VDAATFEKVV KQFFNDNGVD GEWTYDDATK DATA SEQUENCE TFTVTE 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 0.000 176.237 176.300 -0.106 0.000 1.140 1 M CA 0.000 55.254 55.300 -0.076 0.000 0.988 1 M CB 0.000 32.485 32.600 -0.191 0.000 1.302 2 Q N 1.901 121.564 119.800 -0.228 0.000 2.282 2 Q HA 0.555 4.895 4.340 -0.000 0.000 0.260 2 Q C -2.282 173.518 176.000 -0.332 0.000 0.964 2 Q CA -0.488 55.233 55.803 -0.137 0.000 0.880 2 Q CB 1.460 30.167 28.738 -0.053 0.000 1.286 2 Q HN 0.673 nan 8.270 nan 0.000 0.445 3 Y N 1.712 122.054 120.300 0.070 0.000 2.446 3 Y HA 0.478 5.027 4.550 -0.001 0.000 0.345 3 Y C -0.488 175.472 175.900 0.100 0.000 0.984 3 Y CA -0.784 57.362 58.100 0.077 0.000 1.058 3 Y CB 2.067 40.578 38.460 0.084 0.000 1.220 3 Y HN 0.434 nan 8.280 nan 0.000 0.455 4 K N 1.910 122.439 120.400 0.215 0.000 2.375 4 K HA 0.840 5.159 4.320 -0.000 0.000 0.249 4 K C -1.646 175.036 176.600 0.136 0.000 0.942 4 K CA -1.025 55.359 56.287 0.162 0.000 0.806 4 K CB 2.819 35.374 32.500 0.091 0.000 1.227 4 K HN 0.337 nan 8.250 nan 0.000 0.430 5 V N 3.304 123.278 119.914 0.100 0.000 2.623 5 V HA 0.372 4.492 4.120 -0.000 0.000 0.304 5 V C -1.153 174.888 176.094 -0.089 0.000 1.054 5 V CA -0.841 61.451 62.300 -0.014 0.000 0.882 5 V CB 1.671 33.446 31.823 -0.079 0.000 1.002 5 V HN 0.585 nan 8.190 nan 0.000 0.424 6 I N 5.828 126.336 120.570 -0.104 0.000 2.330 6 I HA 0.464 4.634 4.170 -0.000 0.000 0.289 6 I C -0.372 175.651 176.117 -0.158 0.000 1.001 6 I CA 0.053 61.290 61.300 -0.105 0.000 1.193 6 I CB 1.360 39.326 38.000 -0.057 0.000 1.345 6 I HN 0.382 nan 8.210 nan 0.000 0.461 7 L N 7.276 128.386 121.223 -0.187 0.000 2.316 7 L HA 0.610 4.950 4.340 -0.000 0.000 0.280 7 L C -0.189 176.607 176.870 -0.123 0.000 1.006 7 L CA -0.288 54.435 54.840 -0.195 0.000 0.836 7 L CB 0.793 42.678 42.059 -0.290 0.000 1.221 7 L HN 0.638 nan 8.230 nan 0.000 0.418 20 A N 3.324 126.127 122.820 -0.028 0.000 2.125 20 A HA 0.047 4.367 4.320 -0.000 0.000 0.219 20 A C 0.690 178.261 177.584 -0.022 0.000 1.156 20 A CA 0.676 52.700 52.037 -0.021 0.000 0.671 20 A CB -0.031 18.960 19.000 -0.015 0.000 0.794 20 A HN 0.366 nan 8.150 nan 0.000 0.459 21 V N 1.995 121.889 119.914 -0.033 0.000 2.441 21 V HA -0.061 4.059 4.120 -0.000 0.000 0.279 21 V C 0.081 176.156 176.094 -0.033 0.000 0.990 21 V CA 0.213 62.492 62.300 -0.035 0.000 1.116 21 V CB -0.319 31.466 31.823 -0.064 0.000 0.977 21 V HN 0.479 nan 8.190 nan 0.000 0.470 22 D N 4.813 125.208 120.400 -0.010 0.000 2.349 22 D HA 0.314 4.954 4.640 -0.000 0.000 0.266 22 D C 1.139 177.443 176.300 0.007 0.000 1.293 22 D CA 0.600 54.597 54.000 -0.004 0.000 0.926 22 D CB 1.259 42.064 40.800 0.008 0.000 1.090 22 D HN 0.632 nan 8.370 nan 0.000 0.502 23 A N 4.108 126.917 122.820 -0.019 0.000 1.948 23 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 23 A C 2.201 179.788 177.584 0.004 0.000 1.177 23 A CA 1.918 53.942 52.037 -0.022 0.000 0.636 23 A CB -0.755 18.202 19.000 -0.072 0.000 0.815 23 A HN 0.671 nan 8.150 nan 0.000 0.449 24 A N -0.980 121.833 122.820 -0.012 0.000 1.933 24 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 24 A C 2.294 179.884 177.584 0.010 0.000 1.175 24 A CA 2.320 54.347 52.037 -0.016 0.000 0.628 24 A CB -1.199 17.799 19.000 -0.004 0.000 0.814 24 A HN 0.481 nan 8.150 nan 0.000 0.444 25 T N -0.749 113.829 114.554 0.040 0.000 2.737 25 T HA -0.111 4.239 4.350 -0.000 0.000 0.265 25 T C 1.632 176.382 174.700 0.084 0.000 1.038 25 T CA 1.403 63.537 62.100 0.057 0.000 1.144 25 T CB -0.435 68.469 68.868 0.060 0.000 0.866 25 T HN 0.499 nan 8.240 nan 0.000 0.434 26 F N 2.409 122.333 119.950 -0.043 0.000 2.095 26 F HA -0.136 4.391 4.527 -0.000 0.000 0.298 26 F C 2.219 178.016 175.800 -0.005 0.000 1.104 26 F CA 1.491 59.469 58.000 -0.038 0.000 1.232 26 F CB -0.460 38.483 39.000 -0.096 0.000 0.987 26 F HN 0.176 nan 8.300 nan 0.000 0.475 27 E N 0.312 120.372 120.200 -0.234 0.000 2.058 27 E HA -0.265 4.085 4.350 -0.000 0.000 0.194 27 E C 2.144 178.793 176.600 0.082 0.000 0.997 27 E CA 1.842 58.060 56.400 -0.303 0.000 0.801 27 E CB -0.245 29.176 29.700 -0.465 0.000 0.746 27 E HN 0.489 nan 8.360 nan 0.000 0.450 28 K N 0.467 120.889 120.400 0.037 0.000 2.057 28 K HA -0.115 4.204 4.320 -0.000 0.000 0.207 28 K C 2.228 178.870 176.600 0.070 0.000 1.049 28 K CA 1.117 57.450 56.287 0.076 0.000 0.931 28 K CB -0.140 32.392 32.500 0.053 0.000 0.714 28 K HN -0.036 nan 8.250 nan 0.000 0.440 29 V N 1.150 121.077 119.914 0.022 0.000 2.255 29 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 29 V C 2.281 178.414 176.094 0.066 0.000 1.051 29 V CA 1.742 64.060 62.300 0.031 0.000 1.018 29 V CB -0.462 31.366 31.823 0.008 0.000 0.641 29 V HN 0.095 nan 8.190 nan 0.000 0.445 30 V N -0.266 119.646 119.914 -0.003 0.000 2.343 30 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 30 V C 2.405 178.704 176.094 0.341 0.000 1.051 30 V CA 2.330 64.716 62.300 0.144 0.000 1.036 30 V CB -0.743 31.143 31.823 0.105 0.000 0.654 30 V HN 0.537 nan 8.190 nan 0.000 0.451 31 K N -0.530 120.008 120.400 0.230 0.000 2.063 31 K HA -0.235 4.085 4.320 -0.000 0.000 0.208 31 K C 2.373 179.084 176.600 0.185 0.000 1.048 31 K CA 1.494 57.874 56.287 0.155 0.000 0.928 31 K CB -0.077 32.499 32.500 0.126 0.000 0.713 31 K HN 0.395 nan 8.250 nan 0.000 0.442 32 Q N -0.004 119.892 119.800 0.160 0.000 1.993 32 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 32 Q C 1.978 178.050 176.000 0.121 0.000 0.984 32 Q CA 1.552 57.424 55.803 0.115 0.000 0.837 32 Q CB -0.612 28.181 28.738 0.092 0.000 0.902 32 Q HN 0.369 nan 8.270 nan 0.000 0.423 33 F N 0.775 120.735 119.950 0.018 0.000 2.085 33 F HA -0.300 4.227 4.527 -0.000 0.000 0.299 33 F C 1.942 177.666 175.800 -0.127 0.000 1.096 33 F CA 1.513 59.468 58.000 -0.075 0.000 1.227 33 F CB -0.450 38.470 39.000 -0.132 0.000 0.983 33 F HN -0.015 nan 8.300 nan 0.000 0.482 34 F N 0.801 120.733 119.950 -0.030 0.000 2.113 34 F HA -0.214 4.313 4.527 0.000 0.000 0.297 34 F C 2.387 178.085 175.800 -0.171 0.000 1.103 34 F CA 1.719 59.639 58.000 -0.132 0.000 1.248 34 F CB -0.898 38.074 39.000 -0.047 0.000 0.999 34 F HN -0.027 nan 8.300 nan 0.000 0.475 35 N N 0.383 119.128 118.700 0.075 0.000 2.149 35 N HA -0.176 4.564 4.740 -0.000 0.000 0.188 35 N C 1.309 176.779 175.510 -0.067 0.000 1.019 35 N CA 1.601 54.654 53.050 0.006 0.000 0.857 35 N CB -0.647 37.851 38.487 0.017 0.000 0.997 35 N HN 0.274 nan 8.380 nan 0.000 0.426 36 D N 0.691 121.017 120.400 -0.123 0.000 2.178 36 D HA -0.068 4.571 4.640 -0.000 0.000 0.201 36 D C 0.908 177.076 176.300 -0.221 0.000 0.980 36 D CA 0.757 54.658 54.000 -0.165 0.000 0.842 36 D CB -0.359 40.323 40.800 -0.196 0.000 0.948 36 D HN 0.323 nan 8.370 nan 0.000 0.472 37 N N -0.128 118.383 118.700 -0.316 0.000 2.314 37 N HA 0.093 4.832 4.740 -0.000 0.000 0.200 37 N C 0.830 176.245 175.510 -0.158 0.000 1.135 37 N CA 0.450 53.321 53.050 -0.300 0.000 0.835 37 N CB 1.026 39.222 38.487 -0.485 0.000 0.989 37 N HN 0.144 nan 8.380 nan 0.000 0.478 38 G N 0.698 109.435 108.800 -0.105 0.000 2.160 38 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.251 38 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.251 38 G C -0.161 174.726 174.900 -0.022 0.000 1.008 38 G CA 0.112 45.179 45.100 -0.055 0.000 0.724 38 G HN 0.176 nan 8.290 nan 0.000 0.514 39 V N -0.089 119.831 119.914 0.009 0.000 2.448 39 V HA 0.618 4.738 4.120 -0.000 0.000 0.295 39 V C -0.267 175.864 176.094 0.061 0.000 1.025 39 V CA -0.716 61.624 62.300 0.067 0.000 0.859 39 V CB 1.995 33.935 31.823 0.194 0.000 0.988 39 V HN 0.331 nan 8.190 nan 0.000 0.431 40 D N 2.654 123.054 120.400 0.002 0.000 2.217 40 D HA 0.765 5.405 4.640 -0.000 0.000 0.243 40 D C 0.119 176.358 176.300 -0.101 0.000 1.054 40 D CA 0.274 54.253 54.000 -0.036 0.000 0.838 40 D CB 1.865 42.648 40.800 -0.029 0.000 1.162 40 D HN 0.879 nan 8.370 nan 0.000 0.472 41 G N 1.896 110.602 108.800 -0.158 0.000 2.559 41 G HA2 0.495 4.455 3.960 -0.000 0.000 0.291 41 G HA3 0.495 4.455 3.960 -0.000 0.000 0.291 41 G C -1.506 173.248 174.900 -0.244 0.000 1.424 41 G CA -0.689 44.269 45.100 -0.236 0.000 0.786 41 G HN 0.347 nan 8.290 nan 0.000 0.485 42 E N -0.949 119.099 120.200 -0.253 0.000 2.369 42 E HA 0.375 4.725 4.350 -0.000 0.000 0.270 42 E C -1.342 175.108 176.600 -0.250 0.000 0.909 42 E CA -0.623 55.669 56.400 -0.180 0.000 0.775 42 E CB 2.212 31.882 29.700 -0.051 0.000 1.270 42 E HN 0.499 nan 8.360 nan 0.000 0.445 43 W N 1.556 122.795 121.300 -0.101 0.000 2.311 43 W HA 0.283 4.943 4.660 -0.000 0.000 0.310 43 W C 0.740 177.192 176.519 -0.111 0.000 1.274 43 W CA 0.093 57.368 57.345 -0.117 0.000 1.215 43 W CB 0.939 30.329 29.460 -0.117 0.000 1.227 43 W HN 0.311 nan 8.180 nan 0.000 0.523 44 T N -0.271 114.349 114.554 0.111 0.000 2.907 44 T HA 0.494 4.843 4.350 -0.000 0.000 0.290 44 T C -1.282 173.414 174.700 -0.007 0.000 1.066 44 T CA -0.932 61.205 62.100 0.062 0.000 1.012 44 T CB 1.148 70.049 68.868 0.054 0.000 1.184 44 T HN 0.175 nan 8.240 nan 0.000 0.522 45 Y N 1.301 121.656 120.300 0.091 0.000 2.350 45 Y HA 0.364 4.914 4.550 -0.000 0.000 0.340 45 Y C 0.455 176.391 175.900 0.060 0.000 1.006 45 Y CA -0.485 57.661 58.100 0.077 0.000 1.166 45 Y CB 0.694 39.187 38.460 0.055 0.000 1.168 45 Y HN 0.630 nan 8.280 nan 0.000 0.502 46 D N 2.231 122.743 120.400 0.185 0.000 2.357 46 D HA 0.004 4.644 4.640 -0.000 0.000 0.242 46 D C -0.267 176.109 176.300 0.126 0.000 1.153 46 D CA -0.145 53.930 54.000 0.125 0.000 0.918 46 D CB 0.666 41.525 40.800 0.098 0.000 1.181 46 D HN 0.469 nan 8.370 nan 0.000 0.435 47 D N -0.260 120.192 120.400 0.086 0.000 2.399 47 D HA 0.227 4.866 4.640 -0.000 0.000 0.241 47 D C 0.231 176.571 176.300 0.065 0.000 1.133 47 D CA -0.063 53.978 54.000 0.069 0.000 0.890 47 D CB 0.905 41.734 40.800 0.049 0.000 1.201 47 D HN 0.361 nan 8.370 nan 0.000 0.432 48 A N 2.048 124.900 122.820 0.054 0.000 2.536 48 A HA 0.229 4.549 4.320 -0.000 0.000 0.234 48 A C 0.296 177.906 177.584 0.044 0.000 1.076 48 A CA 0.453 52.518 52.037 0.047 0.000 0.769 48 A CB 0.343 19.362 19.000 0.032 0.000 1.020 48 A HN 0.487 nan 8.150 nan 0.000 0.508 49 T N 1.924 116.503 114.554 0.042 0.000 2.952 49 T HA 0.465 4.815 4.350 -0.000 0.000 0.305 49 T C -0.737 173.986 174.700 0.038 0.000 1.064 49 T CA -0.646 61.479 62.100 0.041 0.000 1.008 49 T CB 1.324 70.218 68.868 0.043 0.000 1.078 49 T HN 0.633 nan 8.240 nan 0.000 0.459 50 K N 1.748 122.173 120.400 0.042 0.000 2.207 50 K HA 0.724 5.044 4.320 -0.000 0.000 0.255 50 K C -0.670 175.965 176.600 0.060 0.000 0.941 50 K CA -0.796 55.518 56.287 0.045 0.000 0.825 50 K CB 1.951 34.482 32.500 0.052 0.000 1.119 50 K HN 0.454 nan 8.250 nan 0.000 0.430 51 T N 1.796 116.383 114.554 0.056 0.000 2.841 51 T HA 0.268 4.618 4.350 -0.000 0.000 0.283 51 T C -1.069 173.686 174.700 0.091 0.000 1.000 51 T CA -0.588 61.557 62.100 0.076 0.000 0.977 51 T CB 0.554 69.450 68.868 0.046 0.000 0.979 51 T HN 0.330 nan 8.240 nan 0.000 0.446 52 F N 3.678 123.632 119.950 0.005 0.000 2.462 52 F HA 0.290 4.816 4.527 -0.000 0.000 0.360 52 F C 0.565 176.367 175.800 0.004 0.000 1.134 52 F CA -0.220 57.782 58.000 0.004 0.000 1.148 52 F CB 0.056 39.058 39.000 0.004 0.000 1.147 52 F HN 0.377 nan 8.300 nan 0.000 0.550 53 T N 6.174 120.492 114.554 -0.395 0.000 2.743 53 T HA 0.304 4.653 4.350 -0.000 0.000 0.293 53 T C -0.043 174.441 174.700 -0.360 0.000 0.945 53 T CA -0.570 61.369 62.100 -0.269 0.000 1.030 53 T CB 0.892 69.649 68.868 -0.185 0.000 0.912 53 T HN 0.261 nan 8.240 nan 0.000 0.483 54 V N 4.225 124.043 119.914 -0.161 0.000 2.673 54 V HA 0.021 4.140 4.120 -0.000 0.000 0.303 54 V C 1.333 177.368 176.094 -0.099 0.000 1.046 54 V CA 0.351 62.597 62.300 -0.090 0.000 1.126 54 V CB 0.712 32.530 31.823 -0.007 0.000 0.934 54 V HN 0.997 nan 8.190 nan 0.000 0.487 55 T N 4.922 119.427 114.554 -0.081 0.000 3.332 55 T HA 0.224 4.574 4.350 -0.000 0.000 0.246 55 T C 0.242 174.923 174.700 -0.032 0.000 0.943 55 T CA 0.017 62.079 62.100 -0.063 0.000 0.922 55 T CB -0.508 68.327 68.868 -0.055 0.000 1.086 55 T HN 0.769 nan 8.240 nan 0.000 0.590 56 E N 0.000 120.186 120.200 -0.023 0.000 0.000 56 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 56 E CA 0.000 56.394 56.400 -0.010 0.000 0.000 56 E CB 0.000 29.701 29.700 0.001 0.000 0.000 56 E HN 0.000 nan 8.360 nan 0.000 0.000