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 1vq6_1_U DATA FIRST_RESID 4 DATA SEQUENCE RECDYCGTDI EPGTGTMFVH KDGATTHFCS SKCENNADLG REARNLEWTD DATA SEQUENCE TAR 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.279 176.300 -0.035 0.000 0.893 4 R CA 0.000 56.062 56.100 -0.062 0.000 0.921 4 R CB 0.000 30.237 30.300 -0.105 0.000 0.687 5 E N 0.905 121.074 120.200 -0.052 0.000 2.210 5 E HA 0.227 4.577 4.350 -0.000 0.000 0.266 5 E C -1.012 175.587 176.600 -0.002 0.000 0.883 5 E CA -0.650 55.740 56.400 -0.017 0.000 0.761 5 E CB 1.869 31.553 29.700 -0.027 0.000 1.156 5 E HN 0.590 nan 8.360 nan 0.000 0.412 6 C N 5.289 124.617 119.300 0.048 0.000 2.601 6 C HA 0.035 4.495 4.460 -0.000 0.000 0.405 6 C C 0.935 175.953 174.990 0.047 0.000 1.441 6 C CA -0.279 58.790 59.018 0.085 0.000 1.555 6 C CB -0.907 26.931 27.740 0.162 0.000 2.450 6 C HN 0.731 nan 8.230 nan 0.000 0.614 7 D N 3.185 123.587 120.400 0.002 0.000 2.400 7 D HA -0.074 4.566 4.640 -0.000 0.000 0.242 7 D C 0.696 177.008 176.300 0.020 0.000 1.077 7 D CA 1.200 55.185 54.000 -0.025 0.000 0.943 7 D CB 0.066 40.834 40.800 -0.052 0.000 0.882 7 D HN 0.910 nan 8.370 nan 0.000 0.529 8 Y N -0.305 119.959 120.300 -0.060 0.000 2.808 8 Y HA -0.034 4.516 4.550 -0.000 0.000 0.244 8 Y C 2.400 178.290 175.900 -0.015 0.000 1.033 8 Y CA 0.544 58.646 58.100 0.004 0.000 1.415 8 Y CB -0.353 38.199 38.460 0.153 0.000 1.420 8 Y HN 0.137 nan 8.280 nan 0.000 0.484 9 C N -0.940 118.422 119.300 0.104 0.000 2.519 9 C HA 0.616 5.076 4.460 -0.000 0.000 0.281 9 C C 2.027 176.975 174.990 -0.070 0.000 1.331 9 C CA 0.886 59.865 59.018 -0.065 0.000 1.725 9 C CB 0.084 27.877 27.740 0.088 0.000 2.079 9 C HN 0.907 nan 8.230 nan 0.000 0.496 10 G N 0.489 109.293 108.800 0.005 0.000 2.284 10 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.201 10 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.201 10 G C 0.297 175.208 174.900 0.019 0.000 0.998 10 G CA 0.521 45.614 45.100 -0.011 0.000 0.651 10 G HN 1.088 nan 8.290 nan 0.000 0.489 11 T N 0.222 114.808 114.554 0.053 0.000 2.795 11 T HA 0.438 4.788 4.350 -0.000 0.000 0.314 11 T C -0.148 174.585 174.700 0.056 0.000 1.069 11 T CA 0.225 62.361 62.100 0.061 0.000 1.071 11 T CB 1.253 70.178 68.868 0.095 0.000 0.988 11 T HN 0.124 nan 8.240 nan 0.000 0.543 12 D N 0.970 121.397 120.400 0.046 0.000 2.351 12 D HA 0.218 4.858 4.640 -0.000 0.000 0.251 12 D C 0.235 176.567 176.300 0.053 0.000 1.137 12 D CA -0.056 53.966 54.000 0.037 0.000 0.879 12 D CB 0.790 41.605 40.800 0.026 0.000 1.181 12 D HN 0.507 nan 8.370 nan 0.000 0.448 13 I N 2.341 122.943 120.570 0.053 0.000 2.347 13 I HA -0.043 4.127 4.170 -0.000 0.000 0.294 13 I C 0.873 177.024 176.117 0.056 0.000 1.090 13 I CA -0.419 60.923 61.300 0.070 0.000 1.314 13 I CB 0.316 38.367 38.000 0.085 0.000 1.423 13 I HN 0.248 nan 8.210 nan 0.000 0.503 14 E N 10.903 131.136 120.200 0.056 0.000 2.652 14 E HA -0.002 4.348 4.350 -0.000 0.000 0.255 14 E C -2.114 174.513 176.600 0.045 0.000 0.952 14 E CA -0.932 55.495 56.400 0.044 0.000 0.947 14 E CB 0.376 30.102 29.700 0.043 0.000 0.912 14 E HN 0.247 nan 8.360 nan 0.000 0.489 15 P HA 0.066 nan 4.420 nan 0.000 0.268 15 P C 0.353 177.675 177.300 0.037 0.000 1.208 15 P CA 0.784 63.906 63.100 0.037 0.000 0.777 15 P CB 0.640 32.357 31.700 0.027 0.000 0.875 16 G N 0.450 109.275 108.800 0.041 0.000 2.198 16 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.257 16 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.257 16 G C -0.020 174.905 174.900 0.042 0.000 1.042 16 G CA 0.299 45.421 45.100 0.038 0.000 0.791 16 G HN 0.788 nan 8.290 nan 0.000 0.502 17 T N -1.423 113.163 114.554 0.054 0.000 2.792 17 T HA 0.889 5.239 4.350 -0.000 0.000 0.303 17 T C 0.502 175.250 174.700 0.081 0.000 1.310 17 T CA 0.838 62.974 62.100 0.059 0.000 1.007 17 T CB 1.806 70.708 68.868 0.057 0.000 1.335 17 T HN 2.174 nan 8.240 nan 0.000 0.504 18 G N 0.849 109.700 108.800 0.086 0.000 2.756 18 G HA2 0.100 4.060 3.960 -0.000 0.000 0.678 18 G HA3 0.100 4.060 3.960 -0.000 0.000 0.678 18 G C -0.688 174.281 174.900 0.114 0.000 1.349 18 G CA -0.395 44.776 45.100 0.118 0.000 0.847 18 G HN 0.902 nan 8.290 nan 0.000 0.548 19 T N 0.703 115.350 114.554 0.154 0.000 2.900 19 T HA 0.693 5.043 4.350 -0.000 0.000 0.295 19 T C 0.046 174.844 174.700 0.164 0.000 1.044 19 T CA -0.364 61.818 62.100 0.138 0.000 0.995 19 T CB 1.787 70.725 68.868 0.117 0.000 1.072 19 T HN 0.822 nan 8.240 nan 0.000 0.473 20 M N 3.546 123.182 119.600 0.061 0.000 2.125 20 M HA 0.548 5.028 4.480 -0.000 0.000 0.321 20 M C -1.788 174.557 176.300 0.076 0.000 0.983 20 M CA -0.927 54.318 55.300 -0.092 0.000 0.934 20 M CB 0.800 33.192 32.600 -0.347 0.000 1.542 20 M HN 0.650 nan 8.290 nan 0.000 0.424 21 F N 6.659 126.610 119.950 0.003 0.000 2.334 21 F HA 0.451 4.978 4.527 -0.000 0.000 0.367 21 F C -1.096 174.642 175.800 -0.103 0.000 1.115 21 F CA -0.684 57.306 58.000 -0.017 0.000 1.116 21 F CB 0.695 39.747 39.000 0.087 0.000 1.230 21 F HN 0.252 nan 8.300 nan 0.000 0.484 22 V N 7.285 126.853 119.914 -0.577 0.000 2.415 22 V HA 0.051 4.171 4.120 -0.000 0.000 0.267 22 V C 0.896 176.436 176.094 -0.923 0.000 1.042 22 V CA -0.365 61.618 62.300 -0.528 0.000 1.000 22 V CB -0.588 31.075 31.823 -0.267 0.000 1.015 22 V HN 0.657 nan 8.190 nan 0.000 0.478 23 H N 3.458 122.119 119.070 -0.682 0.000 2.703 23 H HA 0.067 4.623 4.556 -0.000 0.000 0.377 23 H C 1.191 176.360 175.328 -0.265 0.000 1.392 23 H CA 0.174 55.919 56.048 -0.504 0.000 1.458 23 H CB 1.228 30.877 29.762 -0.189 0.000 1.529 23 H HN 0.549 nan 8.280 nan 0.000 0.619 24 K N 0.460 120.867 120.400 0.011 0.000 1.985 24 K HA -0.178 4.142 4.320 -0.000 0.000 0.210 24 K C 1.375 177.979 176.600 0.007 0.000 1.047 24 K CA 2.110 58.403 56.287 0.010 0.000 0.932 24 K CB -0.267 32.264 32.500 0.052 0.000 0.716 24 K HN 0.650 nan 8.250 nan 0.000 0.439 25 D N -1.590 118.825 120.400 0.025 0.000 2.351 25 D HA -0.066 4.574 4.640 -0.000 0.000 0.216 25 D C 1.161 177.457 176.300 -0.006 0.000 0.968 25 D CA 1.368 55.371 54.000 0.006 0.000 0.899 25 D CB 0.125 40.926 40.800 0.001 0.000 0.907 25 D HN 0.574 nan 8.370 nan 0.000 0.514 26 G N -0.801 107.994 108.800 -0.008 0.000 2.284 26 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.201 26 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.201 26 G C 0.564 175.456 174.900 -0.013 0.000 0.998 26 G CA 0.197 45.286 45.100 -0.020 0.000 0.651 26 G HN 0.780 nan 8.290 nan 0.000 0.489 27 A N 0.100 122.915 122.820 -0.009 0.000 2.536 27 A HA 0.551 4.871 4.320 -0.000 0.000 0.234 27 A C 0.571 178.210 177.584 0.092 0.000 1.076 27 A CA 1.829 53.848 52.037 -0.030 0.000 0.769 27 A CB 0.205 19.067 19.000 -0.230 0.000 1.020 27 A HN 0.902 nan 8.150 nan 0.000 0.508 28 T N 0.827 115.439 114.554 0.098 0.000 2.893 28 T HA 0.652 5.002 4.350 -0.000 0.000 0.293 28 T C -0.746 174.049 174.700 0.158 0.000 1.027 28 T CA -0.201 61.967 62.100 0.113 0.000 0.988 28 T CB 1.600 70.493 68.868 0.043 0.000 1.043 28 T HN 0.667 nan 8.240 nan 0.000 0.461 29 T N 3.056 117.675 114.554 0.109 0.000 2.965 29 T HA 0.360 4.710 4.350 -0.000 0.000 0.306 29 T C -1.072 173.528 174.700 -0.167 0.000 0.991 29 T CA -0.679 61.434 62.100 0.022 0.000 1.001 29 T CB 0.408 69.314 68.868 0.064 0.000 0.984 29 T HN 0.502 nan 8.240 nan 0.000 0.446 30 H N 1.836 120.810 119.070 -0.159 0.000 2.548 30 H HA 0.596 5.152 4.556 -0.000 0.000 0.331 30 H C -0.677 174.537 175.328 -0.189 0.000 1.093 30 H CA -0.390 55.619 56.048 -0.065 0.000 1.367 30 H CB 0.433 30.192 29.762 -0.005 0.000 1.455 30 H HN 0.461 nan 8.280 nan 0.000 0.519 31 F N 0.484 120.543 119.950 0.181 0.000 2.532 31 F HA 0.200 4.727 4.527 -0.000 0.000 0.321 31 F C 1.055 176.929 175.800 0.123 0.000 1.089 31 F CA -0.874 57.208 58.000 0.137 0.000 0.926 31 F CB 1.351 40.387 39.000 0.059 0.000 1.168 31 F HN 0.724 nan 8.300 nan 0.000 0.459 32 C N -1.317 118.175 119.300 0.319 0.000 2.485 32 C HA 0.375 4.835 4.460 -0.000 0.000 0.277 32 C C 0.810 175.904 174.990 0.173 0.000 1.376 32 C CA 0.381 59.526 59.018 0.212 0.000 1.759 32 C CB -1.375 26.477 27.740 0.186 0.000 1.970 32 C HN 0.720 nan 8.230 nan 0.000 0.509 33 S N 0.122 115.931 115.700 0.182 0.000 2.705 33 S HA 0.541 5.011 4.470 -0.000 0.000 0.280 33 S C 0.506 175.107 174.600 0.002 0.000 1.174 33 S CA 0.381 58.633 58.200 0.087 0.000 0.823 33 S CB 1.118 64.367 63.200 0.081 0.000 1.162 33 S HN 0.663 nan 8.310 nan 0.000 0.487 34 S N 0.671 116.338 115.700 -0.055 0.000 2.395 34 S HA -0.054 4.416 4.470 -0.000 0.000 0.225 34 S C 1.729 176.239 174.600 -0.150 0.000 1.027 34 S CA 0.943 59.060 58.200 -0.139 0.000 0.965 34 S CB -0.798 62.335 63.200 -0.111 0.000 0.812 34 S HN 0.795 nan 8.310 nan 0.000 0.482 35 K N 0.609 120.959 120.400 -0.083 0.000 2.089 35 K HA -0.173 4.147 4.320 -0.000 0.000 0.210 35 K C 2.044 178.635 176.600 -0.016 0.000 1.048 35 K CA 1.884 58.128 56.287 -0.070 0.000 0.926 35 K CB -0.607 31.840 32.500 -0.089 0.000 0.714 35 K HN 0.516 nan 8.250 nan 0.000 0.448 36 C N 1.010 120.331 119.300 0.035 0.000 2.489 36 C HA -0.014 4.446 4.460 -0.000 0.000 0.279 36 C C 2.281 177.015 174.990 -0.426 0.000 1.266 36 C CA 0.765 59.780 59.018 -0.005 0.000 1.707 36 C CB -0.771 27.145 27.740 0.292 0.000 2.059 36 C HN 0.590 nan 8.230 nan 0.000 0.481 37 E N 1.165 120.975 120.200 -0.651 0.000 2.086 37 E HA -0.259 4.091 4.350 -0.000 0.000 0.205 37 E C 1.800 178.033 176.600 -0.611 0.000 1.027 37 E CA 1.550 57.251 56.400 -1.165 0.000 0.830 37 E CB -0.360 28.709 29.700 -1.052 0.000 0.751 37 E HN 0.610 nan 8.360 nan 0.000 0.456 38 N N 0.760 119.230 118.700 -0.384 0.000 2.084 38 N HA -0.131 4.609 4.740 -0.000 0.000 0.190 38 N C 1.585 177.001 175.510 -0.158 0.000 1.030 38 N CA 1.237 54.145 53.050 -0.236 0.000 0.849 38 N CB -0.493 37.896 38.487 -0.163 0.000 1.012 38 N HN 0.166 nan 8.380 nan 0.000 0.423 39 N N 0.978 119.611 118.700 -0.111 0.000 2.149 39 N HA -0.078 4.662 4.740 -0.000 0.000 0.188 39 N C 1.732 177.241 175.510 -0.002 0.000 1.019 39 N CA 1.311 54.379 53.050 0.030 0.000 0.857 39 N CB -0.164 38.474 38.487 0.253 0.000 0.997 39 N HN 0.255 nan 8.380 nan 0.000 0.426 40 A N 1.036 123.714 122.820 -0.236 0.000 1.858 40 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 40 A C 1.726 179.299 177.584 -0.019 0.000 1.190 40 A CA 1.602 53.578 52.037 -0.101 0.000 0.617 40 A CB -0.624 18.267 19.000 -0.181 0.000 0.827 40 A HN 0.165 nan 8.150 nan 0.000 0.443 41 D N -0.041 120.286 120.400 -0.122 0.000 2.228 41 D HA -0.131 4.509 4.640 -0.000 0.000 0.203 41 D C 1.706 177.983 176.300 -0.038 0.000 0.988 41 D CA 0.942 54.881 54.000 -0.102 0.000 0.864 41 D CB -0.214 40.483 40.800 -0.172 0.000 0.928 41 D HN 0.456 nan 8.370 nan 0.000 0.469 42 L N -0.496 120.717 121.223 -0.016 0.000 2.465 42 L HA 0.020 4.360 4.340 -0.000 0.000 0.224 42 L C 1.569 178.466 176.870 0.045 0.000 1.145 42 L CA 0.628 55.477 54.840 0.015 0.000 0.834 42 L CB -0.144 41.934 42.059 0.032 0.000 0.944 42 L HN 0.127 nan 8.230 nan 0.000 0.451 43 G N 0.512 109.352 108.800 0.067 0.000 2.132 43 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.234 43 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.234 43 G C 0.193 175.161 174.900 0.113 0.000 0.989 43 G CA -0.312 44.841 45.100 0.088 0.000 0.676 43 G HN 0.327 nan 8.290 nan 0.000 0.522 44 R N 0.435 121.026 120.500 0.152 0.000 2.459 44 R HA 0.516 4.856 4.340 -0.000 0.000 0.281 44 R C -0.053 176.381 176.300 0.223 0.000 1.050 44 R CA -0.345 55.857 56.100 0.170 0.000 1.055 44 R CB 0.837 31.257 30.300 0.200 0.000 1.045 44 R HN 0.467 nan 8.270 nan 0.000 0.495 45 E N 1.339 121.601 120.200 0.104 0.000 2.134 45 E HA 0.192 4.542 4.350 -0.000 0.000 0.278 45 E C 0.323 176.830 176.600 -0.156 0.000 0.959 45 E CA -0.401 56.001 56.400 0.002 0.000 0.783 45 E CB 1.734 31.422 29.700 -0.020 0.000 1.095 45 E HN 0.701 nan 8.360 nan 0.000 0.399 46 A N 4.354 126.884 122.820 -0.484 0.000 2.009 46 A HA -0.300 4.020 4.320 -0.000 0.000 0.222 46 A C 1.868 179.217 177.584 -0.391 0.000 1.175 46 A CA 1.542 53.188 52.037 -0.650 0.000 0.651 46 A CB -0.444 17.955 19.000 -1.002 0.000 0.815 46 A HN 0.615 nan 8.150 nan 0.000 0.459 47 R N -0.335 120.002 120.500 -0.272 0.000 2.200 47 R HA -0.087 4.253 4.340 -0.000 0.000 0.234 47 R C 0.593 176.804 176.300 -0.148 0.000 1.127 47 R CA 1.264 57.252 56.100 -0.187 0.000 0.989 47 R CB -0.395 29.827 30.300 -0.130 0.000 0.869 47 R HN 0.569 nan 8.270 nan 0.000 0.459 48 N N 0.313 118.935 118.700 -0.131 0.000 2.280 48 N HA 0.088 4.828 4.740 -0.000 0.000 0.192 48 N C -0.001 175.460 175.510 -0.082 0.000 1.109 48 N CA 0.304 53.307 53.050 -0.078 0.000 0.855 48 N CB 0.702 39.170 38.487 -0.031 0.000 0.974 48 N HN 0.126 nan 8.380 nan 0.000 0.482 49 L N 1.400 122.515 121.223 -0.180 0.000 2.262 49 L HA 0.259 4.599 4.340 -0.000 0.000 0.288 49 L C 1.307 177.960 176.870 -0.363 0.000 1.035 49 L CA -0.202 54.494 54.840 -0.241 0.000 0.820 49 L CB 1.583 43.398 42.059 -0.407 0.000 1.204 49 L HN -0.066 nan 8.230 nan 0.000 0.424 50 E N 3.668 123.790 120.200 -0.129 0.000 2.171 50 E HA -0.206 4.144 4.350 -0.000 0.000 0.197 50 E C 1.478 178.046 176.600 -0.052 0.000 0.997 50 E CA 1.712 58.074 56.400 -0.063 0.000 0.810 50 E CB 0.095 29.823 29.700 0.047 0.000 0.738 50 E HN 0.770 nan 8.360 nan 0.000 0.467 51 W N 0.780 122.093 121.300 0.022 0.000 2.699 51 W HA 0.081 4.741 4.660 -0.000 0.000 0.249 51 W C 0.162 176.697 176.519 0.028 0.000 1.280 51 W CA 0.195 57.555 57.345 0.026 0.000 1.345 51 W CB -0.975 28.506 29.460 0.035 0.000 1.128 51 W HN -0.267 nan 8.180 nan 0.000 0.642 52 T N 3.193 117.362 114.554 -0.642 0.000 2.870 52 T HA -0.019 4.331 4.350 -0.000 0.000 0.300 52 T C 0.752 175.309 174.700 -0.238 0.000 0.989 52 T CA 0.088 61.854 62.100 -0.557 0.000 1.139 52 T CB 1.395 69.819 68.868 -0.740 0.000 0.920 52 T HN -0.122 nan 8.240 nan 0.000 0.537 53 D N 2.393 122.713 120.400 -0.133 0.000 2.104 53 D HA -0.100 4.540 4.640 -0.000 0.000 0.194 53 D C 2.212 178.445 176.300 -0.112 0.000 0.994 53 D CA 1.421 55.375 54.000 -0.077 0.000 0.830 53 D CB -0.451 40.327 40.800 -0.036 0.000 0.959 53 D HN 0.536 nan 8.370 nan 0.000 0.452 54 T N 0.688 115.150 114.554 -0.154 0.000 2.592 54 T HA -0.291 4.059 4.350 -0.000 0.000 0.267 54 T C 1.958 176.567 174.700 -0.151 0.000 1.060 54 T CA 2.367 64.371 62.100 -0.161 0.000 1.167 54 T CB -0.622 68.108 68.868 -0.229 0.000 0.863 54 T HN 0.265 nan 8.240 nan 0.000 0.431 55 A N 1.826 124.531 122.820 -0.191 0.000 1.940 55 A HA -0.064 4.256 4.320 -0.000 0.000 0.219 55 A C 1.638 179.160 177.584 -0.103 0.000 1.176 55 A CA 1.148 53.093 52.037 -0.155 0.000 0.631 55 A CB -0.412 18.472 19.000 -0.192 0.000 0.814 55 A HN 0.459 nan 8.150 nan 0.000 0.446 56 R N 0.000 120.444 120.500 -0.093 0.000 0.000 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 56 R CA 0.000 56.067 56.100 -0.055 0.000 0.000 56 R CB 0.000 30.278 30.300 -0.037 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000