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_K 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 0.000 176.224 176.300 -0.127 0.000 1.140 1 M CA 0.000 55.243 55.300 -0.096 0.000 0.988 1 M CB 0.000 32.501 32.600 -0.165 0.000 1.302 2 Q N 2.306 121.967 119.800 -0.232 0.000 2.274 2 Q HA 0.604 4.944 4.340 0.000 0.000 0.260 2 Q C -2.092 173.707 176.000 -0.335 0.000 0.974 2 Q CA -0.501 55.218 55.803 -0.140 0.000 0.876 2 Q CB 1.466 30.168 28.738 -0.061 0.000 1.297 2 Q HN 0.755 nan 8.270 nan 0.000 0.446 3 Y N 1.365 121.703 120.300 0.063 0.000 2.462 3 Y HA 0.470 5.021 4.550 0.000 0.000 0.346 3 Y C -0.478 175.482 175.900 0.100 0.000 0.976 3 Y CA -0.801 57.344 58.100 0.074 0.000 1.044 3 Y CB 2.208 40.717 38.460 0.082 0.000 1.230 3 Y HN 0.439 nan 8.280 nan 0.000 0.455 4 K N 1.888 122.420 120.400 0.219 0.000 2.318 4 K HA 0.855 5.176 4.320 0.000 0.000 0.249 4 K C -1.644 175.036 176.600 0.133 0.000 0.942 4 K CA -1.028 55.357 56.287 0.163 0.000 0.808 4 K CB 2.772 35.326 32.500 0.088 0.000 1.189 4 K HN 0.351 nan 8.250 nan 0.000 0.428 5 V N 3.215 123.179 119.914 0.085 0.000 2.733 5 V HA 0.404 4.525 4.120 0.000 0.000 0.306 5 V C -1.183 174.845 176.094 -0.109 0.000 1.084 5 V CA -0.857 61.412 62.300 -0.052 0.000 0.905 5 V CB 1.869 33.575 31.823 -0.195 0.000 1.010 5 V HN 0.587 nan 8.190 nan 0.000 0.424 6 I N 5.460 125.956 120.570 -0.124 0.000 2.378 6 I HA 0.573 4.743 4.170 0.000 0.000 0.291 6 I C -0.449 175.574 176.117 -0.157 0.000 0.992 6 I CA 0.047 61.281 61.300 -0.111 0.000 1.154 6 I CB 1.564 39.528 38.000 -0.060 0.000 1.315 6 I HN 0.375 nan 8.210 nan 0.000 0.448 7 L N 6.347 127.472 121.223 -0.163 0.000 2.370 7 L HA 0.630 4.970 4.340 0.000 0.000 0.266 7 L C -0.241 176.569 176.870 -0.100 0.000 1.002 7 L CA -0.909 53.833 54.840 -0.162 0.000 0.818 7 L CB 1.686 43.608 42.059 -0.227 0.000 1.325 7 L HN 0.683 nan 8.230 nan 0.000 0.418 20 A N 3.281 126.087 122.820 -0.023 0.000 2.798 20 A HA 0.507 4.827 4.320 0.000 0.000 0.316 20 A C 0.063 177.634 177.584 -0.022 0.000 1.506 20 A CA -0.129 51.893 52.037 -0.025 0.000 1.162 20 A CB -0.287 18.702 19.000 -0.018 0.000 1.138 20 A HN -0.022 nan 8.150 nan 0.000 0.532 21 V N 2.973 122.868 119.914 -0.032 0.000 2.385 21 V HA 0.055 4.175 4.120 0.000 0.000 0.269 21 V C 0.378 176.460 176.094 -0.019 0.000 1.043 21 V CA -0.489 61.798 62.300 -0.021 0.000 0.906 21 V CB 0.898 32.700 31.823 -0.034 0.000 0.995 21 V HN 0.902 nan 8.190 nan 0.000 0.467 22 D N 4.370 124.771 120.400 0.001 0.000 2.502 22 D HA 0.156 4.796 4.640 0.000 0.000 0.249 22 D C 1.231 177.541 176.300 0.017 0.000 1.188 22 D CA 0.722 54.725 54.000 0.004 0.000 0.890 22 D CB 1.278 42.086 40.800 0.012 0.000 1.140 22 D HN 0.671 nan 8.370 nan 0.000 0.505 23 A N 4.266 127.081 122.820 -0.009 0.000 1.917 23 A HA -0.168 4.152 4.320 0.000 0.000 0.219 23 A C 2.220 179.807 177.584 0.006 0.000 1.182 23 A CA 1.941 53.970 52.037 -0.012 0.000 0.633 23 A CB -0.943 18.020 19.000 -0.060 0.000 0.819 23 A HN 0.724 nan 8.150 nan 0.000 0.448 24 A N -1.012 121.800 122.820 -0.013 0.000 1.940 24 A HA -0.096 4.224 4.320 0.000 0.000 0.219 24 A C 2.294 179.881 177.584 0.004 0.000 1.176 24 A CA 2.341 54.365 52.037 -0.023 0.000 0.631 24 A CB -1.248 17.747 19.000 -0.008 0.000 0.814 24 A HN 0.475 nan 8.150 nan 0.000 0.446 25 T N -0.717 113.860 114.554 0.038 0.000 2.737 25 T HA -0.125 4.225 4.350 0.000 0.000 0.265 25 T C 1.629 176.379 174.700 0.083 0.000 1.038 25 T CA 1.480 63.613 62.100 0.056 0.000 1.144 25 T CB -0.424 68.481 68.868 0.061 0.000 0.866 25 T HN 0.517 nan 8.240 nan 0.000 0.434 26 F N 2.303 122.232 119.950 -0.035 0.000 2.095 26 F HA -0.102 4.425 4.527 0.000 0.000 0.298 26 F C 2.209 178.017 175.800 0.013 0.000 1.104 26 F CA 1.401 59.387 58.000 -0.023 0.000 1.232 26 F CB -0.439 38.517 39.000 -0.074 0.000 0.987 26 F HN 0.173 nan 8.300 nan 0.000 0.475 27 E N 0.349 120.406 120.200 -0.237 0.000 2.058 27 E HA -0.262 4.088 4.350 0.000 0.000 0.194 27 E C 2.116 178.753 176.600 0.062 0.000 0.997 27 E CA 1.845 58.060 56.400 -0.310 0.000 0.801 27 E CB -0.224 29.184 29.700 -0.486 0.000 0.746 27 E HN 0.477 nan 8.360 nan 0.000 0.450 28 K N 0.412 120.826 120.400 0.024 0.000 2.097 28 K HA -0.106 4.214 4.320 0.000 0.000 0.206 28 K C 2.181 178.819 176.600 0.063 0.000 1.049 28 K CA 0.991 57.320 56.287 0.070 0.000 0.933 28 K CB -0.086 32.443 32.500 0.048 0.000 0.717 28 K HN -0.038 nan 8.250 nan 0.000 0.442 29 V N 0.996 120.918 119.914 0.012 0.000 2.287 29 V HA -0.247 3.874 4.120 0.000 0.000 0.248 29 V C 2.231 178.358 176.094 0.056 0.000 1.053 29 V CA 1.630 63.944 62.300 0.024 0.000 1.027 29 V CB -0.367 31.460 31.823 0.006 0.000 0.646 29 V HN 0.093 nan 8.190 nan 0.000 0.447 30 V N -0.193 119.711 119.914 -0.018 0.000 2.295 30 V HA -0.285 3.835 4.120 0.000 0.000 0.246 30 V C 2.404 178.689 176.094 0.318 0.000 1.049 30 V CA 2.337 64.708 62.300 0.117 0.000 1.024 30 V CB -0.713 31.150 31.823 0.067 0.000 0.648 30 V HN 0.540 nan 8.190 nan 0.000 0.447 31 K N -0.531 120.004 120.400 0.224 0.000 2.063 31 K HA -0.226 4.094 4.320 0.000 0.000 0.208 31 K C 2.345 179.058 176.600 0.188 0.000 1.048 31 K CA 1.437 57.824 56.287 0.167 0.000 0.928 31 K CB -0.088 32.489 32.500 0.128 0.000 0.713 31 K HN 0.391 nan 8.250 nan 0.000 0.442 32 Q N -0.137 119.754 119.800 0.152 0.000 2.050 32 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 32 Q C 1.963 178.017 176.000 0.090 0.000 0.980 32 Q CA 1.421 57.283 55.803 0.099 0.000 0.840 32 Q CB -0.403 28.381 28.738 0.077 0.000 0.898 32 Q HN 0.367 nan 8.270 nan 0.000 0.424 33 F N 0.598 120.553 119.950 0.007 0.000 2.120 33 F HA -0.274 4.253 4.527 0.000 0.000 0.300 33 F C 1.849 177.553 175.800 -0.160 0.000 1.095 33 F CA 1.421 59.361 58.000 -0.100 0.000 1.249 33 F CB -0.376 38.520 39.000 -0.173 0.000 0.995 33 F HN -0.034 nan 8.300 nan 0.000 0.480 34 F N 0.711 120.649 119.950 -0.019 0.000 2.113 34 F HA -0.198 4.329 4.527 0.001 0.000 0.297 34 F C 2.349 178.054 175.800 -0.159 0.000 1.103 34 F CA 1.564 59.501 58.000 -0.105 0.000 1.248 34 F CB -0.969 38.015 39.000 -0.027 0.000 0.999 34 F HN -0.055 nan 8.300 nan 0.000 0.475 35 N N 0.488 119.234 118.700 0.078 0.000 2.061 35 N HA -0.190 4.551 4.740 0.000 0.000 0.193 35 N C 1.303 176.771 175.510 -0.071 0.000 1.030 35 N CA 1.728 54.782 53.050 0.007 0.000 0.856 35 N CB -0.750 37.747 38.487 0.016 0.000 1.023 35 N HN 0.237 nan 8.380 nan 0.000 0.424 36 D N 0.393 120.712 120.400 -0.134 0.000 2.263 36 D HA -0.057 4.583 4.640 0.000 0.000 0.208 36 D C 0.734 176.890 176.300 -0.239 0.000 0.971 36 D CA 0.682 54.574 54.000 -0.181 0.000 0.867 36 D CB -0.303 40.369 40.800 -0.213 0.000 0.929 36 D HN 0.336 nan 8.370 nan 0.000 0.492 37 N N -0.362 118.150 118.700 -0.313 0.000 2.268 37 N HA 0.110 4.851 4.740 0.000 0.000 0.204 37 N C 0.955 176.377 175.510 -0.147 0.000 1.124 37 N CA 0.434 53.308 53.050 -0.294 0.000 0.838 37 N CB 1.273 39.476 38.487 -0.473 0.000 0.994 37 N HN 0.142 nan 8.380 nan 0.000 0.489 38 G N 0.641 109.382 108.800 -0.098 0.000 2.155 38 G HA2 -0.262 3.698 3.960 0.000 0.000 0.257 38 G HA3 -0.262 3.698 3.960 0.000 0.000 0.257 38 G C 0.021 174.913 174.900 -0.012 0.000 0.983 38 G CA 0.214 45.285 45.100 -0.048 0.000 0.676 38 G HN 0.187 nan 8.290 nan 0.000 0.528 39 V N 0.327 120.254 119.914 0.021 0.000 2.435 39 V HA 0.597 4.717 4.120 0.000 0.000 0.290 39 V C -0.038 176.100 176.094 0.074 0.000 1.030 39 V CA -0.548 61.801 62.300 0.081 0.000 0.881 39 V CB 1.854 33.808 31.823 0.218 0.000 0.983 39 V HN 0.325 nan 8.190 nan 0.000 0.445 40 D N 2.493 122.900 120.400 0.013 0.000 2.192 40 D HA 0.758 5.398 4.640 0.000 0.000 0.246 40 D C 0.099 176.344 176.300 -0.091 0.000 1.042 40 D CA 0.288 54.273 54.000 -0.025 0.000 0.847 40 D CB 1.834 42.621 40.800 -0.022 0.000 1.186 40 D HN 0.869 nan 8.370 nan 0.000 0.461 41 G N 1.698 110.414 108.800 -0.141 0.000 2.559 41 G HA2 0.488 4.448 3.960 0.000 0.000 0.291 41 G HA3 0.488 4.448 3.960 0.000 0.000 0.291 41 G C -1.587 173.181 174.900 -0.220 0.000 1.424 41 G CA -0.696 44.269 45.100 -0.225 0.000 0.786 41 G HN 0.336 nan 8.290 nan 0.000 0.485 42 E N -0.822 119.240 120.200 -0.229 0.000 2.369 42 E HA 0.379 4.729 4.350 0.000 0.000 0.270 42 E C -1.327 175.154 176.600 -0.199 0.000 0.909 42 E CA -0.621 55.690 56.400 -0.149 0.000 0.775 42 E CB 2.166 31.846 29.700 -0.034 0.000 1.270 42 E HN 0.508 nan 8.360 nan 0.000 0.445 43 W N 1.550 122.797 121.300 -0.088 0.000 2.287 43 W HA 0.292 4.953 4.660 0.000 0.000 0.313 43 W C 0.713 177.180 176.519 -0.086 0.000 1.267 43 W CA 0.124 57.407 57.345 -0.103 0.000 1.201 43 W CB 0.964 30.359 29.460 -0.109 0.000 1.196 43 W HN 0.293 nan 8.180 nan 0.000 0.536 44 T N -0.074 114.567 114.554 0.147 0.000 2.906 44 T HA 0.480 4.830 4.350 0.000 0.000 0.295 44 T C -1.252 173.482 174.700 0.058 0.000 1.075 44 T CA -0.930 61.234 62.100 0.107 0.000 1.005 44 T CB 1.142 70.054 68.868 0.074 0.000 1.136 44 T HN 0.189 nan 8.240 nan 0.000 0.498 45 Y N 1.278 121.637 120.300 0.098 0.000 2.327 45 Y HA 0.348 4.898 4.550 0.000 0.000 0.336 45 Y C 0.749 176.687 175.900 0.065 0.000 1.035 45 Y CA -0.309 57.840 58.100 0.082 0.000 1.165 45 Y CB 0.762 39.256 38.460 0.057 0.000 1.181 45 Y HN 0.642 nan 8.280 nan 0.000 0.494 46 D N 2.620 123.136 120.400 0.193 0.000 2.357 46 D HA 0.019 4.659 4.640 0.000 0.000 0.242 46 D C -0.342 176.034 176.300 0.127 0.000 1.153 46 D CA -0.141 53.937 54.000 0.129 0.000 0.918 46 D CB 0.697 41.556 40.800 0.099 0.000 1.181 46 D HN 0.489 nan 8.370 nan 0.000 0.435 47 D N -0.176 120.275 120.400 0.086 0.000 2.362 47 D HA 0.208 4.848 4.640 0.000 0.000 0.238 47 D C 0.192 176.530 176.300 0.063 0.000 1.212 47 D CA -0.001 54.038 54.000 0.066 0.000 0.902 47 D CB 0.447 41.276 40.800 0.047 0.000 1.180 47 D HN 0.332 nan 8.370 nan 0.000 0.445 48 A N 1.002 123.851 122.820 0.049 0.000 2.483 48 A HA 0.388 4.709 4.320 0.000 0.000 0.238 48 A C 0.274 177.882 177.584 0.040 0.000 1.070 48 A CA 0.259 52.321 52.037 0.042 0.000 0.770 48 A CB 0.235 19.252 19.000 0.028 0.000 1.008 48 A HN 0.435 nan 8.150 nan 0.000 0.497 49 T N 1.983 116.561 114.554 0.040 0.000 2.906 49 T HA 0.547 4.897 4.350 0.000 0.000 0.295 49 T C -0.628 174.093 174.700 0.035 0.000 1.061 49 T CA -0.684 61.439 62.100 0.038 0.000 1.000 49 T CB 1.526 70.419 68.868 0.042 0.000 1.103 49 T HN 0.648 nan 8.240 nan 0.000 0.486 50 K N 1.163 121.586 120.400 0.038 0.000 2.318 50 K HA 0.753 5.073 4.320 0.000 0.000 0.249 50 K C -1.009 175.624 176.600 0.054 0.000 0.942 50 K CA -0.848 55.464 56.287 0.040 0.000 0.808 50 K CB 2.210 34.737 32.500 0.045 0.000 1.189 50 K HN 0.496 nan 8.250 nan 0.000 0.428 51 T N 1.543 116.129 114.554 0.053 0.000 2.921 51 T HA 0.264 4.615 4.350 0.000 0.000 0.297 51 T C -1.186 173.571 174.700 0.095 0.000 1.013 51 T CA -0.633 61.513 62.100 0.077 0.000 0.990 51 T CB 0.579 69.477 68.868 0.051 0.000 1.023 51 T HN 0.353 nan 8.240 nan 0.000 0.447 52 F N 3.543 123.496 119.950 0.005 0.000 2.502 52 F HA 0.320 4.847 4.527 0.000 0.000 0.371 52 F C 0.661 176.463 175.800 0.004 0.000 1.083 52 F CA 0.232 58.234 58.000 0.004 0.000 1.174 52 F CB 0.245 39.247 39.000 0.004 0.000 1.096 52 F HN 0.402 nan 8.300 nan 0.000 0.545 53 T N 6.194 120.539 114.554 -0.349 0.000 2.867 53 T HA 0.316 4.666 4.350 0.000 0.000 0.282 53 T C 0.168 174.713 174.700 -0.257 0.000 1.000 53 T CA -0.578 61.398 62.100 -0.206 0.000 1.042 53 T CB 1.842 70.618 68.868 -0.154 0.000 0.973 53 T HN 0.504 nan 8.240 nan 0.000 0.465 54 V N 2.702 122.571 119.914 -0.075 0.000 4.056 54 V HA -0.040 4.081 4.120 0.000 0.000 0.293 54 V C 0.941 176.993 176.094 -0.070 0.000 1.051 54 V CA 0.464 62.749 62.300 -0.024 0.000 1.099 54 V CB 0.236 32.065 31.823 0.009 0.000 1.176 54 V HN 1.071 nan 8.190 nan 0.000 0.469 55 T N 3.569 118.105 114.554 -0.030 0.000 2.741 55 T HA 0.135 4.485 4.350 0.000 0.000 0.237 55 T C 0.099 174.768 174.700 -0.051 0.000 1.065 55 T CA 1.319 63.397 62.100 -0.037 0.000 1.560 55 T CB -1.125 67.735 68.868 -0.013 0.000 1.071 55 T HN 0.856 nan 8.240 nan 0.000 0.542 56 E N 0.000 120.151 120.200 -0.082 0.000 0.000 56 E HA 0.000 4.350 4.350 0.000 0.000 0.000 56 E CA 0.000 56.352 56.400 -0.079 0.000 0.000 56 E CB 0.000 29.668 29.700 -0.053 0.000 0.000 56 E HN 0.000 nan 8.360 nan 0.000 0.000