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 1vqk_1_2 DATA FIRST_RESID 1 DATA SEQUENCE GKKSKATKKR LAKLDNQNSR VPAWVMLKTD RXXXRNHKRR HWRRNDTDE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.896 174.900 -0.006 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 K N 1.028 121.426 120.400 -0.005 0.000 2.545 2 K HA 0.325 4.645 4.320 0.000 0.000 0.252 2 K C -0.455 176.142 176.600 -0.004 0.000 0.948 2 K CA -0.649 55.635 56.287 -0.005 0.000 0.827 2 K CB 1.989 34.486 32.500 -0.004 0.000 1.128 2 K HN 0.824 nan 8.250 nan 0.000 0.429 3 K N 0.283 120.680 120.400 -0.005 0.000 2.156 3 K HA 0.397 4.717 4.320 0.000 0.000 0.271 3 K C 0.343 176.941 176.600 -0.003 0.000 0.995 3 K CA -0.520 55.765 56.287 -0.004 0.000 0.890 3 K CB 1.191 33.688 32.500 -0.005 0.000 1.073 3 K HN 0.478 nan 8.250 nan 0.000 0.454 4 S N 1.672 117.371 115.700 -0.002 0.000 2.641 4 S HA 0.072 4.542 4.470 0.000 0.000 0.261 4 S C 1.039 175.638 174.600 -0.001 0.000 1.257 4 S CA -0.577 57.623 58.200 -0.001 0.000 0.983 4 S CB 1.279 64.479 63.200 -0.000 0.000 0.990 4 S HN 0.864 nan 8.310 nan 0.000 0.572 5 K N 0.126 120.526 120.400 -0.001 0.000 2.057 5 K HA -0.070 4.250 4.320 0.000 0.000 0.206 5 K C 2.256 178.856 176.600 0.000 0.000 1.050 5 K CA 1.193 57.480 56.287 -0.001 0.000 0.935 5 K CB -0.869 31.631 32.500 -0.000 0.000 0.715 5 K HN 0.722 nan 8.250 nan 0.000 0.439 6 A N 0.521 123.341 122.820 0.001 0.000 1.877 6 A HA -0.139 4.181 4.320 0.000 0.000 0.216 6 A C 2.214 179.800 177.584 0.003 0.000 1.186 6 A CA 2.171 54.210 52.037 0.002 0.000 0.620 6 A CB -1.143 17.858 19.000 0.003 0.000 0.822 6 A HN 0.399 nan 8.150 nan 0.000 0.443 7 T N -0.426 114.130 114.554 0.002 0.000 2.665 7 T HA -0.205 4.145 4.350 0.000 0.000 0.268 7 T C 1.999 176.700 174.700 0.002 0.000 1.035 7 T CA 1.969 64.071 62.100 0.003 0.000 1.151 7 T CB -0.219 68.650 68.868 0.002 0.000 0.862 7 T HN 0.586 nan 8.240 nan 0.000 0.438 8 K N 0.722 121.122 120.400 0.000 0.000 2.063 8 K HA -0.117 4.203 4.320 0.000 0.000 0.208 8 K C 2.274 178.874 176.600 0.001 0.000 1.048 8 K CA 1.347 57.633 56.287 -0.001 0.000 0.928 8 K CB -0.010 32.488 32.500 -0.003 0.000 0.713 8 K HN 0.254 nan 8.250 nan 0.000 0.442 9 K N 0.011 120.413 120.400 0.002 0.000 2.057 9 K HA -0.145 4.175 4.320 0.000 0.000 0.207 9 K C 2.271 178.874 176.600 0.005 0.000 1.049 9 K CA 1.467 57.756 56.287 0.004 0.000 0.931 9 K CB -0.104 32.398 32.500 0.004 0.000 0.714 9 K HN 0.133 nan 8.250 nan 0.000 0.440 10 R N 0.777 121.281 120.500 0.006 0.000 2.075 10 R HA -0.046 4.294 4.340 0.000 0.000 0.232 10 R C 2.406 178.711 176.300 0.009 0.000 1.126 10 R CA 1.057 57.161 56.100 0.008 0.000 0.963 10 R CB -0.367 29.937 30.300 0.008 0.000 0.858 10 R HN 0.161 nan 8.270 nan 0.000 0.435 11 L N 0.162 121.389 121.223 0.007 0.000 2.046 11 L HA -0.180 4.160 4.340 0.000 0.000 0.208 11 L C 2.679 179.554 176.870 0.008 0.000 1.077 11 L CA 1.205 56.050 54.840 0.008 0.000 0.747 11 L CB -0.595 41.467 42.059 0.004 0.000 0.896 11 L HN 0.269 nan 8.230 nan 0.000 0.432 12 A N 0.165 122.989 122.820 0.006 0.000 1.883 12 A HA -0.289 4.031 4.320 0.000 0.000 0.217 12 A C 2.381 179.971 177.584 0.010 0.000 1.186 12 A CA 2.167 54.207 52.037 0.006 0.000 0.624 12 A CB -0.511 18.492 19.000 0.004 0.000 0.822 12 A HN 0.338 nan 8.150 nan 0.000 0.444 13 K N -0.339 120.067 120.400 0.010 0.000 2.009 13 K HA -0.119 4.201 4.320 0.000 0.000 0.210 13 K C 1.941 178.550 176.600 0.014 0.000 1.049 13 K CA 1.620 57.915 56.287 0.012 0.000 0.929 13 K CB -0.380 32.127 32.500 0.011 0.000 0.714 13 K HN 0.466 nan 8.250 nan 0.000 0.440 14 L N 0.849 122.082 121.223 0.016 0.000 2.081 14 L HA -0.247 4.093 4.340 0.000 0.000 0.212 14 L C 2.289 179.173 176.870 0.024 0.000 1.080 14 L CA 1.747 56.599 54.840 0.020 0.000 0.754 14 L CB -0.552 41.520 42.059 0.022 0.000 0.893 14 L HN 0.410 nan 8.230 nan 0.000 0.433 15 D N -0.118 120.295 120.400 0.022 0.000 2.117 15 D HA -0.228 4.412 4.640 0.000 0.000 0.198 15 D C 1.935 178.248 176.300 0.023 0.000 0.982 15 D CA 1.498 55.513 54.000 0.024 0.000 0.828 15 D CB -0.038 40.772 40.800 0.017 0.000 0.967 15 D HN 0.244 nan 8.370 nan 0.000 0.464 16 N N -0.813 117.898 118.700 0.018 0.000 2.142 16 N HA -0.184 4.556 4.740 0.000 0.000 0.186 16 N C 1.801 177.320 175.510 0.015 0.000 1.023 16 N CA 0.712 53.771 53.050 0.016 0.000 0.852 16 N CB 0.022 38.518 38.487 0.015 0.000 0.998 16 N HN 0.273 nan 8.380 nan 0.000 0.424 17 Q N 0.337 120.145 119.800 0.014 0.000 2.170 17 Q HA -0.103 4.237 4.340 0.000 0.000 0.203 17 Q C 0.672 176.677 176.000 0.008 0.000 0.976 17 Q CA 0.729 56.538 55.803 0.009 0.000 0.858 17 Q CB -0.336 28.409 28.738 0.011 0.000 0.907 17 Q HN 0.415 nan 8.270 nan 0.000 0.433 18 N N 1.444 120.155 118.700 0.019 0.000 2.926 18 N HA -0.022 4.718 4.740 0.000 0.000 0.284 18 N C -0.903 174.620 175.510 0.021 0.000 1.303 18 N CA -0.427 52.639 53.050 0.026 0.000 1.062 18 N CB 0.224 38.737 38.487 0.044 0.000 1.389 18 N HN 0.151 nan 8.380 nan 0.000 0.538 19 S N -0.636 115.067 115.700 0.004 0.000 2.709 19 S HA 0.475 4.945 4.470 0.000 0.000 0.302 19 S C -0.224 174.361 174.600 -0.026 0.000 1.127 19 S CA -1.069 57.130 58.200 -0.002 0.000 0.905 19 S CB 2.149 65.349 63.200 0.001 0.000 1.151 19 S HN 0.249 nan 8.310 nan 0.000 0.510 20 R N 0.189 120.672 120.500 -0.030 0.000 2.694 20 R HA 0.446 4.786 4.340 0.000 0.000 0.268 20 R C -0.905 175.342 176.300 -0.087 0.000 1.061 20 R CA -0.226 55.842 56.100 -0.055 0.000 1.133 20 R CB 0.235 30.510 30.300 -0.042 0.000 1.020 20 R HN 0.579 nan 8.270 nan 0.000 0.475 21 V N 7.342 127.182 119.914 -0.124 0.000 2.439 21 V HA 0.190 4.310 4.120 0.000 0.000 0.271 21 V C -1.672 174.294 176.094 -0.213 0.000 1.040 21 V CA -1.333 60.859 62.300 -0.181 0.000 1.002 21 V CB 0.639 32.342 31.823 -0.200 0.000 1.000 21 V HN 0.897 nan 8.190 nan 0.000 0.477 22 P HA -0.043 nan 4.420 nan 0.000 0.264 22 P C 0.714 177.800 177.300 -0.356 0.000 1.179 22 P CA 0.313 63.224 63.100 -0.316 0.000 0.763 22 P CB 0.779 32.190 31.700 -0.482 0.000 0.806 23 A N 5.188 127.918 122.820 -0.150 0.000 1.940 23 A HA -0.172 4.148 4.320 0.000 0.000 0.219 23 A C 2.034 179.596 177.584 -0.037 0.000 1.176 23 A CA 1.614 53.610 52.037 -0.069 0.000 0.631 23 A CB -1.560 17.453 19.000 0.021 0.000 0.814 23 A HN 0.851 nan 8.150 nan 0.000 0.446 24 W N -0.062 121.236 121.300 -0.004 0.000 2.392 24 W HA -0.067 4.593 4.660 -0.000 0.000 0.279 24 W C 1.209 177.726 176.519 -0.003 0.000 1.225 24 W CA 1.265 58.608 57.345 -0.003 0.000 1.233 24 W CB -1.134 28.325 29.460 -0.002 0.000 1.122 24 W HN 0.123 nan 8.180 nan 0.000 0.561 25 V N 2.446 121.974 119.914 -0.644 0.000 2.515 25 V HA -0.328 3.792 4.120 0.000 0.000 0.250 25 V C 2.802 178.778 176.094 -0.197 0.000 1.058 25 V CA 2.001 63.960 62.300 -0.569 0.000 1.064 25 V CB -0.741 30.625 31.823 -0.761 0.000 0.675 25 V HN 0.081 nan 8.190 nan 0.000 0.461 26 M N -0.387 119.118 119.600 -0.157 0.000 2.065 26 M HA -0.156 4.324 4.480 0.000 0.000 0.259 26 M C 2.278 178.571 176.300 -0.010 0.000 1.069 26 M CA 2.037 57.293 55.300 -0.073 0.000 1.110 26 M CB -1.106 31.460 32.600 -0.058 0.000 1.328 26 M HN 0.291 nan 8.290 nan 0.000 0.405 27 L N -0.094 121.150 121.223 0.035 0.000 1.994 27 L HA -0.209 4.131 4.340 0.000 0.000 0.208 27 L C 2.686 179.601 176.870 0.075 0.000 1.071 27 L CA 1.402 56.280 54.840 0.063 0.000 0.745 27 L CB -0.889 41.228 42.059 0.097 0.000 0.892 27 L HN 0.316 nan 8.230 nan 0.000 0.431 28 K N 0.160 120.634 120.400 0.123 0.000 2.074 28 K HA -0.203 4.117 4.320 0.000 0.000 0.209 28 K C 1.756 178.399 176.600 0.073 0.000 1.048 28 K CA 1.996 58.362 56.287 0.131 0.000 0.926 28 K CB -0.080 32.565 32.500 0.241 0.000 0.713 28 K HN 0.459 nan 8.250 nan 0.000 0.444 29 T N -1.570 113.007 114.554 0.038 0.000 3.122 29 T HA 0.059 4.409 4.350 0.000 0.000 0.250 29 T C -0.315 174.392 174.700 0.012 0.000 1.067 29 T CA 0.008 62.118 62.100 0.017 0.000 0.966 29 T CB -0.093 68.770 68.868 -0.009 0.000 1.002 29 T HN 0.194 nan 8.240 nan 0.000 0.542 30 D N 2.638 123.050 120.400 0.019 0.000 2.740 30 D HA -0.184 4.456 4.640 0.000 0.000 0.231 30 D C 0.325 176.628 176.300 0.005 0.000 1.194 30 D CA 1.054 55.062 54.000 0.015 0.000 0.673 30 D CB -0.977 39.833 40.800 0.017 0.000 0.995 30 D HN 0.727 nan 8.370 nan 0.000 0.411 36 N N 2.463 120.973 118.700 -0.317 0.000 2.469 36 N HA 0.077 4.817 4.740 0.000 0.000 0.239 36 N C 0.210 175.583 175.510 -0.229 0.000 1.053 36 N CA 0.090 52.975 53.050 -0.274 0.000 0.937 36 N CB 0.503 38.909 38.487 -0.134 0.000 1.163 36 N HN 0.588 nan 8.380 nan 0.000 0.509 37 H N 1.678 120.736 119.070 -0.021 0.000 2.567 37 H HA 0.069 4.625 4.556 0.000 0.000 0.276 37 H C 0.487 175.808 175.328 -0.010 0.000 1.016 37 H CA 0.810 56.849 56.048 -0.016 0.000 1.186 37 H CB 0.652 30.404 29.762 -0.016 0.000 1.351 37 H HN 0.414 nan 8.280 nan 0.000 0.605 38 K N 0.833 121.266 120.400 0.054 0.000 2.455 38 K HA 0.149 4.469 4.320 0.000 0.000 0.206 38 K C -0.028 176.586 176.600 0.024 0.000 1.027 38 K CA -0.240 56.071 56.287 0.040 0.000 1.113 38 K CB 0.781 33.299 32.500 0.030 0.000 0.850 38 K HN 0.148 nan 8.250 nan 0.000 0.503 39 R N 1.941 122.450 120.500 0.016 0.000 2.484 39 R HA 0.082 4.422 4.340 0.000 0.000 0.293 39 R C 0.103 176.423 176.300 0.034 0.000 1.023 39 R CA 0.466 56.577 56.100 0.018 0.000 1.037 39 R CB 0.449 30.752 30.300 0.005 0.000 0.951 39 R HN 0.084 nan 8.270 nan 0.000 0.418 40 R N 1.561 122.091 120.500 0.049 0.000 2.803 40 R HA 0.255 4.595 4.340 0.000 0.000 0.276 40 R C -1.325 175.039 176.300 0.107 0.000 0.978 40 R CA -0.852 55.285 56.100 0.061 0.000 0.939 40 R CB 1.274 31.603 30.300 0.048 0.000 1.179 40 R HN 0.577 nan 8.270 nan 0.000 0.472 41 H N 3.035 122.080 119.070 -0.040 0.000 2.524 41 H HA 0.184 4.740 4.556 -0.000 0.000 0.353 41 H C 0.706 175.971 175.328 -0.105 0.000 1.136 41 H CA -0.877 55.107 56.048 -0.107 0.000 1.193 41 H CB 0.771 30.392 29.762 -0.235 0.000 1.558 41 H HN 0.709 nan 8.280 nan 0.000 0.515 42 W N 4.258 125.220 121.300 -0.563 0.000 2.363 42 W HA -0.105 4.555 4.660 0.000 0.000 0.296 42 W C 1.134 177.470 176.519 -0.305 0.000 1.212 42 W CA 0.849 57.976 57.345 -0.363 0.000 1.260 42 W CB -0.368 28.900 29.460 -0.320 0.000 1.131 42 W HN 0.553 nan 8.180 nan 0.000 0.530 43 R N 0.347 120.009 120.500 -1.396 0.000 2.055 43 R HA 0.001 4.341 4.340 0.000 0.000 0.221 43 R C 2.658 178.773 176.300 -0.308 0.000 1.154 43 R CA 0.587 56.153 56.100 -0.890 0.000 0.975 43 R CB -0.258 29.191 30.300 -1.419 0.000 0.869 43 R HN -0.233 nan 8.270 nan 0.000 0.437 44 R N 0.809 121.230 120.500 -0.133 0.000 2.152 44 R HA 0.057 4.397 4.340 0.000 0.000 0.232 44 R C 0.238 176.512 176.300 -0.045 0.000 1.117 44 R CA 0.718 56.783 56.100 -0.057 0.000 0.981 44 R CB -0.539 29.743 30.300 -0.030 0.000 0.870 44 R HN 0.324 nan 8.270 nan 0.000 0.451 45 N N 0.375 119.048 118.700 -0.046 0.000 2.525 45 N HA 0.096 4.836 4.740 0.000 0.000 0.288 45 N C -1.083 174.422 175.510 -0.008 0.000 1.242 45 N CA -0.419 52.621 53.050 -0.016 0.000 0.905 45 N CB 1.529 40.018 38.487 0.004 0.000 1.258 45 N HN -0.067 nan 8.380 nan 0.000 0.551 46 D N 0.508 120.911 120.400 0.006 0.000 2.788 46 D HA 0.160 4.800 4.640 0.000 0.000 0.247 46 D C -0.501 175.810 176.300 0.018 0.000 1.236 46 D CA -0.257 53.752 54.000 0.015 0.000 0.898 46 D CB 1.509 42.316 40.800 0.011 0.000 1.401 46 D HN 0.520 nan 8.370 nan 0.000 0.549 47 T N 1.287 115.855 114.554 0.024 0.000 2.788 47 T HA 0.350 4.700 4.350 0.000 0.000 0.280 47 T C 0.381 175.092 174.700 0.017 0.000 0.984 47 T CA -0.491 61.622 62.100 0.022 0.000 0.972 47 T CB 1.266 70.150 68.868 0.026 0.000 1.039 47 T HN 0.179 nan 8.240 nan 0.000 0.530 48 D N 0.246 120.655 120.400 0.015 0.000 2.451 48 D HA 0.509 5.149 4.640 0.000 0.000 0.259 48 D C 0.323 176.630 176.300 0.012 0.000 1.201 48 D CA -0.030 53.977 54.000 0.012 0.000 1.028 48 D CB 0.206 41.012 40.800 0.011 0.000 1.095 48 D HN 0.886 nan 8.370 nan 0.000 0.539 49 E N 0.000 120.206 120.200 0.010 0.000 2.725 49 E HA 0.000 4.350 4.350 0.000 0.000 0.291 49 E CA 0.000 56.405 56.400 0.008 0.000 0.976 49 E CB 0.000 29.705 29.700 0.008 0.000 0.812 49 E HN 0.000 nan 8.360 nan 0.000 0.440