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_E DATA FIRST_RESID 1 DATA SEQUENCE MQYKVILNGX XXXXXXXXXX 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 0.000 176.158 176.300 -0.236 0.000 1.140 1 M CA 0.000 55.186 55.300 -0.190 0.000 0.988 1 M CB 0.000 32.484 32.600 -0.194 0.000 1.302 2 Q N 1.684 121.269 119.800 -0.358 0.000 2.365 2 Q HA 0.731 5.074 4.340 0.005 0.000 0.269 2 Q C -1.762 173.985 176.000 -0.422 0.000 1.061 2 Q CA -0.657 55.016 55.803 -0.216 0.000 0.816 2 Q CB 3.121 31.806 28.738 -0.088 0.000 1.325 2 Q HN 0.567 nan 8.270 nan 0.000 0.446 3 Y N 0.390 120.736 120.300 0.077 0.000 2.409 3 Y HA 0.442 4.996 4.550 0.006 0.000 0.343 3 Y C -0.366 175.600 175.900 0.110 0.000 0.973 3 Y CA -0.832 57.318 58.100 0.084 0.000 1.064 3 Y CB 1.952 40.465 38.460 0.089 0.000 1.207 3 Y HN 0.276 nan 8.280 nan 0.000 0.452 4 K N 2.327 122.857 120.400 0.216 0.000 2.324 4 K HA 0.795 5.118 4.320 0.005 0.000 0.253 4 K C -1.573 175.097 176.600 0.117 0.000 0.932 4 K CA -0.953 55.426 56.287 0.154 0.000 0.799 4 K CB 2.636 35.186 32.500 0.083 0.000 1.154 4 K HN 0.335 nan 8.250 nan 0.000 0.425 5 V N 4.390 124.341 119.914 0.061 0.000 2.623 5 V HA 0.434 4.557 4.120 0.005 0.000 0.304 5 V C -0.783 175.212 176.094 -0.165 0.000 1.054 5 V CA -0.798 61.448 62.300 -0.090 0.000 0.882 5 V CB 1.709 33.382 31.823 -0.249 0.000 1.002 5 V HN 0.629 nan 8.190 nan 0.000 0.424 6 I N 5.352 125.831 120.570 -0.153 0.000 2.354 6 I HA 0.413 4.586 4.170 0.005 0.000 0.292 6 I C 0.517 176.526 176.117 -0.180 0.000 0.989 6 I CA -0.255 60.963 61.300 -0.136 0.000 1.188 6 I CB 1.763 39.719 38.000 -0.073 0.000 1.342 6 I HN 0.501 nan 8.210 nan 0.000 0.457 7 L N 4.155 125.265 121.223 -0.188 0.000 2.435 7 L HA 0.277 4.620 4.340 0.005 0.000 0.195 7 L C 0.620 177.425 176.870 -0.109 0.000 1.072 7 L CA 0.460 55.192 54.840 -0.181 0.000 0.833 7 L CB 0.098 42.017 42.059 -0.234 0.000 1.081 7 L HN 0.574 nan 8.230 nan 0.000 0.485 8 N N 0.887 119.536 118.700 -0.084 0.000 2.564 8 N HA 0.267 5.010 4.740 0.005 0.000 0.248 8 N C -0.233 175.253 175.510 -0.040 0.000 0.986 8 N CA -0.001 53.016 53.050 -0.055 0.000 0.921 8 N CB 1.982 40.443 38.487 -0.044 0.000 1.136 8 N HN 0.110 nan 8.380 nan 0.000 0.509 22 D N 1.736 122.137 120.400 0.002 0.000 2.371 22 D HA 0.515 5.158 4.640 0.005 0.000 0.256 22 D C 1.037 177.345 176.300 0.013 0.000 1.193 22 D CA 0.689 54.691 54.000 0.003 0.000 0.881 22 D CB 1.879 42.685 40.800 0.011 0.000 1.143 22 D HN 0.819 nan 8.370 nan 0.000 0.473 23 A N 4.175 126.987 122.820 -0.014 0.000 1.972 23 A HA -0.061 4.262 4.320 0.005 0.000 0.219 23 A C 2.130 179.712 177.584 -0.003 0.000 1.169 23 A CA 1.755 53.778 52.037 -0.023 0.000 0.635 23 A CB -0.718 18.237 19.000 -0.075 0.000 0.810 23 A HN 0.682 nan 8.150 nan 0.000 0.446 24 A N -0.947 121.866 122.820 -0.011 0.000 1.933 24 A HA -0.065 4.258 4.320 0.005 0.000 0.218 24 A C 2.284 179.873 177.584 0.008 0.000 1.175 24 A CA 2.218 54.246 52.037 -0.015 0.000 0.628 24 A CB -1.131 17.868 19.000 -0.002 0.000 0.814 24 A HN 0.436 nan 8.150 nan 0.000 0.444 25 T N -0.721 113.854 114.554 0.034 0.000 2.737 25 T HA -0.126 4.227 4.350 0.005 0.000 0.265 25 T C 1.629 176.370 174.700 0.068 0.000 1.038 25 T CA 1.524 63.653 62.100 0.048 0.000 1.144 25 T CB -0.429 68.471 68.868 0.054 0.000 0.866 25 T HN 0.513 nan 8.240 nan 0.000 0.434 26 F N 2.111 122.029 119.950 -0.053 0.000 2.126 26 F HA -0.116 4.412 4.527 0.003 0.000 0.299 26 F C 2.265 178.047 175.800 -0.031 0.000 1.096 26 F CA 1.447 59.416 58.000 -0.052 0.000 1.255 26 F CB -0.325 38.611 39.000 -0.107 0.000 0.997 26 F HN 0.178 nan 8.300 nan 0.000 0.479 27 E N 0.263 120.348 120.200 -0.190 0.000 2.058 27 E HA -0.251 4.102 4.350 0.005 0.000 0.194 27 E C 2.219 178.868 176.600 0.083 0.000 0.997 27 E CA 1.657 57.885 56.400 -0.287 0.000 0.801 27 E CB -0.185 29.256 29.700 -0.432 0.000 0.746 27 E HN 0.457 nan 8.360 nan 0.000 0.450 28 K N 0.355 120.779 120.400 0.039 0.000 2.026 28 K HA -0.127 4.196 4.320 0.005 0.000 0.208 28 K C 2.202 178.842 176.600 0.065 0.000 1.048 28 K CA 1.133 57.467 56.287 0.077 0.000 0.929 28 K CB -0.135 32.395 32.500 0.050 0.000 0.713 28 K HN -0.026 nan 8.250 nan 0.000 0.439 29 V N 1.050 120.968 119.914 0.006 0.000 2.324 29 V HA -0.250 3.873 4.120 0.005 0.000 0.250 29 V C 2.228 178.335 176.094 0.023 0.000 1.060 29 V CA 1.653 63.954 62.300 0.001 0.000 1.042 29 V CB -0.378 31.426 31.823 -0.032 0.000 0.650 29 V HN 0.110 nan 8.190 nan 0.000 0.450 30 V N -0.418 119.474 119.914 -0.036 0.000 2.379 30 V HA -0.215 3.908 4.120 0.005 0.000 0.245 30 V C 2.368 178.659 176.094 0.328 0.000 1.044 30 V CA 2.119 64.472 62.300 0.089 0.000 1.036 30 V CB -0.617 31.246 31.823 0.066 0.000 0.664 30 V HN 0.538 nan 8.190 nan 0.000 0.453 31 K N 0.001 120.562 120.400 0.268 0.000 2.057 31 K HA -0.276 4.047 4.320 0.005 0.000 0.207 31 K C 2.298 179.027 176.600 0.214 0.000 1.049 31 K CA 1.819 58.234 56.287 0.214 0.000 0.931 31 K CB -0.101 32.493 32.500 0.156 0.000 0.714 31 K HN 0.331 nan 8.250 nan 0.000 0.440 32 Q N 0.166 120.063 119.800 0.161 0.000 2.124 32 Q HA -0.164 4.179 4.340 0.005 0.000 0.202 32 Q C 1.717 177.779 176.000 0.104 0.000 0.977 32 Q CA 1.599 57.466 55.803 0.107 0.000 0.850 32 Q CB -0.414 28.370 28.738 0.078 0.000 0.901 32 Q HN 0.415 nan 8.270 nan 0.000 0.429 33 F N -0.534 119.410 119.950 -0.011 0.000 2.095 33 F HA -0.209 4.319 4.527 0.002 0.000 0.298 33 F C 1.425 177.125 175.800 -0.166 0.000 1.104 33 F CA 1.550 59.476 58.000 -0.123 0.000 1.232 33 F CB -0.399 38.469 39.000 -0.220 0.000 0.987 33 F HN 0.129 nan 8.300 nan 0.000 0.475 34 F N 0.814 120.775 119.950 0.019 0.000 2.146 34 F HA -0.202 4.327 4.527 0.004 0.000 0.298 34 F C 2.378 178.091 175.800 -0.146 0.000 1.096 34 F CA 1.534 59.478 58.000 -0.094 0.000 1.275 34 F CB -1.037 37.957 39.000 -0.010 0.000 1.008 34 F HN -0.021 nan 8.300 nan 0.000 0.480 35 N N 0.441 119.193 118.700 0.086 0.000 2.094 35 N HA -0.185 4.558 4.740 0.005 0.000 0.191 35 N C 1.317 176.791 175.510 -0.060 0.000 1.023 35 N CA 1.624 54.682 53.050 0.014 0.000 0.857 35 N CB -0.608 37.893 38.487 0.023 0.000 1.013 35 N HN 0.229 nan 8.380 nan 0.000 0.426 36 D N 0.283 120.608 120.400 -0.125 0.000 2.309 36 D HA -0.045 4.598 4.640 0.005 0.000 0.212 36 D C 0.694 176.864 176.300 -0.216 0.000 0.968 36 D CA 0.642 54.541 54.000 -0.168 0.000 0.882 36 D CB -0.220 40.460 40.800 -0.200 0.000 0.918 36 D HN 0.323 nan 8.370 nan 0.000 0.503 37 N N -0.403 118.139 118.700 -0.263 0.000 2.235 37 N HA 0.107 4.850 4.740 0.005 0.000 0.209 37 N C 0.967 176.411 175.510 -0.110 0.000 1.122 37 N CA 0.416 53.325 53.050 -0.236 0.000 0.845 37 N CB 1.446 39.717 38.487 -0.361 0.000 1.004 37 N HN 0.113 nan 8.380 nan 0.000 0.499 38 G N 0.816 109.572 108.800 -0.073 0.000 2.153 38 G HA2 -0.252 3.711 3.960 0.005 0.000 0.252 38 G HA3 -0.252 3.711 3.960 0.005 0.000 0.252 38 G C -0.113 174.784 174.900 -0.004 0.000 0.994 38 G CA 0.197 45.276 45.100 -0.034 0.000 0.698 38 G HN 0.176 nan 8.290 nan 0.000 0.521 39 V N 0.547 120.479 119.914 0.030 0.000 2.459 39 V HA 0.558 4.681 4.120 0.005 0.000 0.295 39 V C -0.215 175.910 176.094 0.052 0.000 1.029 39 V CA -1.046 61.295 62.300 0.070 0.000 0.874 39 V CB 1.881 33.819 31.823 0.193 0.000 0.985 39 V HN 0.206 nan 8.190 nan 0.000 0.438 40 D N 2.198 122.590 120.400 -0.014 0.000 2.277 40 D HA 0.808 5.451 4.640 0.005 0.000 0.250 40 D C 0.281 176.495 176.300 -0.143 0.000 1.032 40 D CA 0.389 54.357 54.000 -0.054 0.000 0.947 40 D CB 2.144 42.917 40.800 -0.045 0.000 1.159 40 D HN 0.893 nan 8.370 nan 0.000 0.460 41 G N 0.340 109.036 108.800 -0.173 0.000 2.451 41 G HA2 0.457 4.420 3.960 0.005 0.000 0.292 41 G HA3 0.457 4.420 3.960 0.005 0.000 0.292 41 G C -1.552 173.208 174.900 -0.232 0.000 1.427 41 G CA -0.586 44.351 45.100 -0.272 0.000 0.792 41 G HN 0.238 nan 8.290 nan 0.000 0.498 42 E N -0.968 119.076 120.200 -0.259 0.000 2.408 42 E HA 0.353 4.706 4.350 0.005 0.000 0.275 42 E C -1.501 174.967 176.600 -0.220 0.000 0.935 42 E CA -0.604 55.699 56.400 -0.162 0.000 0.775 42 E CB 2.240 31.907 29.700 -0.056 0.000 1.277 42 E HN 0.510 nan 8.360 nan 0.000 0.455 43 W N 1.970 123.221 121.300 -0.082 0.000 2.342 43 W HA 0.255 4.917 4.660 0.004 0.000 0.310 43 W C 0.541 176.987 176.519 -0.122 0.000 1.128 43 W CA -0.126 57.158 57.345 -0.102 0.000 1.322 43 W CB 0.886 30.286 29.460 -0.100 0.000 1.251 43 W HN 0.245 nan 8.180 nan 0.000 0.439 44 T N 0.121 114.734 114.554 0.099 0.000 2.918 44 T HA 0.447 4.800 4.350 0.005 0.000 0.286 44 T C -0.785 173.917 174.700 0.003 0.000 1.026 44 T CA -0.767 61.363 62.100 0.051 0.000 1.031 44 T CB 1.076 69.971 68.868 0.045 0.000 1.046 44 T HN 0.190 nan 8.240 nan 0.000 0.479 45 Y N 1.180 121.543 120.300 0.104 0.000 2.377 45 Y HA 0.295 4.848 4.550 0.005 0.000 0.330 45 Y C 0.826 176.768 175.900 0.070 0.000 1.108 45 Y CA -0.221 57.931 58.100 0.087 0.000 1.308 45 Y CB 0.590 39.086 38.460 0.061 0.000 1.216 45 Y HN 0.683 nan 8.280 nan 0.000 0.518 46 D N 1.739 122.276 120.400 0.229 0.000 2.357 46 D HA -0.012 4.631 4.640 0.005 0.000 0.242 46 D C -0.482 175.898 176.300 0.133 0.000 1.153 46 D CA -0.163 53.926 54.000 0.148 0.000 0.918 46 D CB 0.464 41.338 40.800 0.123 0.000 1.181 46 D HN 0.453 nan 8.370 nan 0.000 0.435 47 D N -0.166 120.288 120.400 0.089 0.000 2.455 47 D HA 0.211 4.854 4.640 0.005 0.000 0.241 47 D C -0.510 175.827 176.300 0.062 0.000 1.138 47 D CA -0.295 53.745 54.000 0.066 0.000 0.877 47 D CB 0.528 41.357 40.800 0.049 0.000 1.187 47 D HN 0.343 nan 8.370 nan 0.000 0.451 48 A N 3.396 126.246 122.820 0.049 0.000 2.565 48 A HA 0.330 4.653 4.320 0.005 0.000 0.237 48 A C 0.299 177.907 177.584 0.040 0.000 1.053 48 A CA 0.296 52.358 52.037 0.041 0.000 0.755 48 A CB 0.064 19.079 19.000 0.025 0.000 0.980 48 A HN 0.557 nan 8.150 nan 0.000 0.506 49 T N 2.793 117.371 114.554 0.041 0.000 2.887 49 T HA 0.570 4.923 4.350 0.005 0.000 0.288 49 T C -0.495 174.227 174.700 0.037 0.000 1.021 49 T CA -0.620 61.504 62.100 0.040 0.000 1.000 49 T CB 1.383 70.277 68.868 0.044 0.000 1.034 49 T HN 0.624 nan 8.240 nan 0.000 0.467 50 K N 1.664 122.089 120.400 0.042 0.000 2.397 50 K HA 0.603 4.926 4.320 0.005 0.000 0.253 50 K C -0.749 175.889 176.600 0.063 0.000 0.932 50 K CA -0.748 55.566 56.287 0.046 0.000 0.795 50 K CB 2.090 34.621 32.500 0.050 0.000 1.159 50 K HN 0.475 nan 8.250 nan 0.000 0.424 51 T N 1.672 116.260 114.554 0.058 0.000 2.925 51 T HA 0.301 4.654 4.350 0.005 0.000 0.285 51 T C -0.916 173.849 174.700 0.108 0.000 1.021 51 T CA -0.522 61.625 62.100 0.079 0.000 1.042 51 T CB 0.552 69.447 68.868 0.045 0.000 1.037 51 T HN 0.332 nan 8.240 nan 0.000 0.481 52 F N 3.297 123.250 119.950 0.004 0.000 2.405 52 F HA 0.312 4.842 4.527 0.005 0.000 0.358 52 F C 0.346 176.148 175.800 0.003 0.000 1.151 52 F CA -0.580 57.422 58.000 0.003 0.000 1.161 52 F CB -0.069 38.932 39.000 0.003 0.000 1.245 52 F HN 0.378 nan 8.300 nan 0.000 0.545 53 T N 6.073 120.367 114.554 -0.434 0.000 2.728 53 T HA 0.279 4.632 4.350 0.005 0.000 0.296 53 T C -0.033 174.398 174.700 -0.449 0.000 0.940 53 T CA -0.533 61.374 62.100 -0.322 0.000 1.013 53 T CB 0.799 69.550 68.868 -0.195 0.000 0.912 53 T HN 0.260 nan 8.240 nan 0.000 0.484 54 V N 4.872 124.629 119.914 -0.262 0.000 2.540 54 V HA 0.033 4.156 4.120 0.005 0.000 0.297 54 V C 1.104 177.114 176.094 -0.141 0.000 1.024 54 V CA 0.028 62.221 62.300 -0.177 0.000 1.105 54 V CB 0.147 31.945 31.823 -0.043 0.000 0.938 54 V HN 0.928 nan 8.190 nan 0.000 0.482 55 T N 6.691 121.167 114.554 -0.130 0.000 2.799 55 T HA 0.276 4.629 4.350 0.005 0.000 0.296 55 T C 0.231 174.902 174.700 -0.049 0.000 0.947 55 T CA -0.047 62.001 62.100 -0.087 0.000 1.141 55 T CB -0.089 68.736 68.868 -0.072 0.000 0.891 55 T HN 0.910 nan 8.240 nan 0.000 0.533 56 E N 0.000 120.174 120.200 -0.043 0.000 0.000 56 E HA 0.000 4.353 4.350 0.005 0.000 0.000 56 E CA 0.000 56.384 56.400 -0.027 0.000 0.000 56 E CB 0.000 29.688 29.700 -0.020 0.000 0.000 56 E HN 0.000 nan 8.360 nan 0.000 0.000