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 1vq7_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 0.000 176.275 176.300 -0.041 0.000 0.893 4 R CA 0.000 56.057 56.100 -0.071 0.000 0.921 4 R CB 0.000 30.229 30.300 -0.118 0.000 0.687 5 E N 1.321 121.486 120.200 -0.057 0.000 2.191 5 E HA 0.186 4.536 4.350 -0.000 0.000 0.263 5 E C -0.895 175.700 176.600 -0.009 0.000 0.881 5 E CA -0.596 55.791 56.400 -0.022 0.000 0.757 5 E CB 1.657 31.339 29.700 -0.030 0.000 1.147 5 E HN 0.610 nan 8.360 nan 0.000 0.414 6 C N 5.474 124.798 119.300 0.040 0.000 2.519 6 C HA -0.020 4.440 4.460 -0.000 0.000 0.402 6 C C 1.009 176.019 174.990 0.033 0.000 1.475 6 C CA -0.147 58.915 59.018 0.073 0.000 1.504 6 C CB -0.825 27.004 27.740 0.148 0.000 2.454 6 C HN 0.735 nan 8.230 nan 0.000 0.615 7 D N 3.220 123.613 120.400 -0.011 0.000 2.407 7 D HA -0.055 4.585 4.640 -0.000 0.000 0.234 7 D C 0.757 177.056 176.300 -0.001 0.000 1.029 7 D CA 1.131 55.111 54.000 -0.034 0.000 0.937 7 D CB 0.055 40.823 40.800 -0.052 0.000 0.882 7 D HN 0.912 nan 8.370 nan 0.000 0.531 8 Y N -0.020 120.231 120.300 -0.082 0.000 2.808 8 Y HA -0.036 4.514 4.550 -0.000 0.000 0.244 8 Y C 2.410 178.296 175.900 -0.024 0.000 1.033 8 Y CA 0.640 58.731 58.100 -0.014 0.000 1.415 8 Y CB -0.382 38.156 38.460 0.130 0.000 1.420 8 Y HN 0.122 nan 8.280 nan 0.000 0.484 9 C N -0.598 118.761 119.300 0.098 0.000 2.504 9 C HA 0.576 5.036 4.460 -0.000 0.000 0.279 9 C C 2.010 176.961 174.990 -0.065 0.000 1.358 9 C CA 0.713 59.691 59.018 -0.067 0.000 1.747 9 C CB -0.095 27.706 27.740 0.102 0.000 2.037 9 C HN 0.960 nan 8.230 nan 0.000 0.503 10 G N 0.674 109.476 108.800 0.002 0.000 2.218 10 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.216 10 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.216 10 G C 0.249 175.160 174.900 0.018 0.000 0.994 10 G CA 0.548 45.641 45.100 -0.012 0.000 0.637 10 G HN 1.080 nan 8.290 nan 0.000 0.505 11 T N 0.170 114.757 114.554 0.055 0.000 2.856 11 T HA 0.448 4.798 4.350 -0.000 0.000 0.306 11 T C -0.135 174.598 174.700 0.056 0.000 1.062 11 T CA 0.058 62.196 62.100 0.063 0.000 1.083 11 T CB 1.381 70.309 68.868 0.099 0.000 0.984 11 T HN 0.158 nan 8.240 nan 0.000 0.542 12 D N 1.240 121.667 120.400 0.045 0.000 2.383 12 D HA 0.188 4.828 4.640 -0.000 0.000 0.252 12 D C 0.292 176.622 176.300 0.051 0.000 1.166 12 D CA 0.028 54.050 54.000 0.036 0.000 0.879 12 D CB 0.783 41.598 40.800 0.025 0.000 1.164 12 D HN 0.502 nan 8.370 nan 0.000 0.462 13 I N 2.284 122.884 120.570 0.050 0.000 2.436 13 I HA -0.050 4.120 4.170 -0.000 0.000 0.289 13 I C 0.950 177.098 176.117 0.053 0.000 1.083 13 I CA -0.359 60.981 61.300 0.067 0.000 1.372 13 I CB 0.439 38.487 38.000 0.080 0.000 1.408 13 I HN 0.249 nan 8.210 nan 0.000 0.516 14 E N 10.823 131.055 120.200 0.054 0.000 2.529 14 E HA 0.047 4.397 4.350 -0.000 0.000 0.259 14 E C -2.161 174.465 176.600 0.043 0.000 0.966 14 E CA -1.061 55.365 56.400 0.043 0.000 0.937 14 E CB 0.417 30.141 29.700 0.041 0.000 0.923 14 E HN 0.237 nan 8.360 nan 0.000 0.468 15 P HA 0.094 nan 4.420 nan 0.000 0.270 15 P C 0.240 177.562 177.300 0.037 0.000 1.223 15 P CA 0.632 63.753 63.100 0.035 0.000 0.785 15 P CB 0.616 32.331 31.700 0.026 0.000 0.923 16 G N 0.110 108.934 108.800 0.040 0.000 2.246 16 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.273 16 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.273 16 G C -0.061 174.864 174.900 0.042 0.000 1.055 16 G CA 0.318 45.440 45.100 0.037 0.000 0.851 16 G HN 0.798 nan 8.290 nan 0.000 0.500 17 T N -1.518 113.069 114.554 0.054 0.000 2.802 17 T HA 0.877 5.227 4.350 -0.000 0.000 0.311 17 T C 0.495 175.245 174.700 0.083 0.000 1.405 17 T CA 0.846 62.982 62.100 0.060 0.000 1.016 17 T CB 1.755 70.657 68.868 0.057 0.000 1.352 17 T HN 2.197 nan 8.240 nan 0.000 0.498 18 G N 0.821 109.674 108.800 0.088 0.000 2.757 18 G HA2 0.130 4.090 3.960 -0.000 0.000 0.638 18 G HA3 0.130 4.090 3.960 -0.000 0.000 0.638 18 G C -0.747 174.225 174.900 0.119 0.000 1.344 18 G CA -0.375 44.798 45.100 0.122 0.000 0.855 18 G HN 0.931 nan 8.290 nan 0.000 0.537 19 T N 0.687 115.337 114.554 0.160 0.000 2.912 19 T HA 0.657 5.007 4.350 -0.000 0.000 0.299 19 T C 0.011 174.812 174.700 0.170 0.000 1.052 19 T CA -0.351 61.834 62.100 0.143 0.000 0.996 19 T CB 1.728 70.668 68.868 0.119 0.000 1.070 19 T HN 0.820 nan 8.240 nan 0.000 0.465 20 M N 3.928 123.565 119.600 0.061 0.000 2.114 20 M HA 0.554 5.034 4.480 -0.000 0.000 0.332 20 M C -1.684 174.661 176.300 0.076 0.000 1.014 20 M CA -0.916 54.330 55.300 -0.090 0.000 0.956 20 M CB 0.636 33.027 32.600 -0.348 0.000 1.551 20 M HN 0.651 nan 8.290 nan 0.000 0.427 21 F N 6.630 126.582 119.950 0.002 0.000 2.371 21 F HA 0.451 4.978 4.527 -0.000 0.000 0.363 21 F C -1.102 174.642 175.800 -0.094 0.000 1.122 21 F CA -0.641 57.349 58.000 -0.016 0.000 1.129 21 F CB 0.697 39.745 39.000 0.081 0.000 1.173 21 F HN 0.260 nan 8.300 nan 0.000 0.489 22 V N 7.240 126.806 119.914 -0.580 0.000 2.470 22 V HA 0.079 4.198 4.120 -0.000 0.000 0.276 22 V C 0.806 176.328 176.094 -0.953 0.000 1.040 22 V CA -0.400 61.581 62.300 -0.532 0.000 1.008 22 V CB -0.229 31.428 31.823 -0.277 0.000 0.990 22 V HN 0.670 nan 8.190 nan 0.000 0.477 23 H N 3.472 122.165 119.070 -0.629 0.000 2.639 23 H HA 0.131 4.687 4.556 -0.000 0.000 0.373 23 H C 1.107 176.283 175.328 -0.254 0.000 1.372 23 H CA -0.117 55.650 56.048 -0.470 0.000 1.448 23 H CB 1.287 30.944 29.762 -0.175 0.000 1.544 23 H HN 0.549 nan 8.280 nan 0.000 0.615 24 K N 0.451 120.857 120.400 0.009 0.000 2.026 24 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 24 K C 1.254 177.858 176.600 0.008 0.000 1.048 24 K CA 1.961 58.251 56.287 0.005 0.000 0.929 24 K CB -0.149 32.378 32.500 0.044 0.000 0.713 24 K HN 0.618 nan 8.250 nan 0.000 0.439 25 D N -1.569 118.848 120.400 0.028 0.000 2.350 25 D HA -0.049 4.591 4.640 -0.000 0.000 0.216 25 D C 1.178 177.476 176.300 -0.004 0.000 0.968 25 D CA 1.284 55.289 54.000 0.008 0.000 0.894 25 D CB 0.181 40.982 40.800 0.002 0.000 0.909 25 D HN 0.510 nan 8.370 nan 0.000 0.520 26 G N -0.657 108.140 108.800 -0.004 0.000 2.284 26 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.201 26 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.201 26 G C 0.564 175.459 174.900 -0.008 0.000 0.998 26 G CA 0.187 45.277 45.100 -0.017 0.000 0.651 26 G HN 0.768 nan 8.290 nan 0.000 0.489 27 A N 0.099 122.917 122.820 -0.002 0.000 2.536 27 A HA 0.564 4.884 4.320 -0.000 0.000 0.234 27 A C 0.580 178.219 177.584 0.093 0.000 1.076 27 A CA 1.792 53.818 52.037 -0.019 0.000 0.769 27 A CB 0.229 19.110 19.000 -0.197 0.000 1.020 27 A HN 0.871 nan 8.150 nan 0.000 0.508 28 T N 0.860 115.470 114.554 0.093 0.000 2.876 28 T HA 0.658 5.008 4.350 -0.000 0.000 0.289 28 T C -0.708 174.078 174.700 0.144 0.000 1.014 28 T CA -0.195 61.965 62.100 0.100 0.000 0.986 28 T CB 1.562 70.452 68.868 0.037 0.000 1.021 28 T HN 0.673 nan 8.240 nan 0.000 0.458 29 T N 2.984 117.597 114.554 0.099 0.000 2.949 29 T HA 0.376 4.726 4.350 -0.000 0.000 0.300 29 T C -1.081 173.513 174.700 -0.177 0.000 0.988 29 T CA -0.688 61.426 62.100 0.024 0.000 0.993 29 T CB 0.492 69.430 68.868 0.117 0.000 0.984 29 T HN 0.505 nan 8.240 nan 0.000 0.442 30 H N 1.714 120.683 119.070 -0.169 0.000 2.502 30 H HA 0.616 5.172 4.556 -0.000 0.000 0.327 30 H C -0.749 174.438 175.328 -0.235 0.000 1.099 30 H CA -0.391 55.606 56.048 -0.085 0.000 1.323 30 H CB 0.518 30.269 29.762 -0.018 0.000 1.450 30 H HN 0.469 nan 8.280 nan 0.000 0.502 31 F N 0.508 120.563 119.950 0.176 0.000 2.532 31 F HA 0.200 4.727 4.527 -0.000 0.000 0.321 31 F C 0.967 176.837 175.800 0.118 0.000 1.089 31 F CA -0.864 57.214 58.000 0.131 0.000 0.926 31 F CB 1.394 40.426 39.000 0.053 0.000 1.168 31 F HN 0.723 nan 8.300 nan 0.000 0.459 32 C N -1.274 118.212 119.300 0.310 0.000 2.512 32 C HA 0.399 4.859 4.460 -0.000 0.000 0.276 32 C C 0.753 175.844 174.990 0.169 0.000 1.368 32 C CA 0.339 59.480 59.018 0.206 0.000 1.755 32 C CB -1.321 26.526 27.740 0.179 0.000 2.008 32 C HN 0.704 nan 8.230 nan 0.000 0.511 33 S N 0.093 115.901 115.700 0.180 0.000 2.638 33 S HA 0.527 4.997 4.470 -0.000 0.000 0.274 33 S C 0.497 175.102 174.600 0.008 0.000 1.157 33 S CA 0.391 58.644 58.200 0.088 0.000 0.826 33 S CB 1.169 64.419 63.200 0.084 0.000 1.139 33 S HN 0.678 nan 8.310 nan 0.000 0.474 34 S N 0.879 116.550 115.700 -0.049 0.000 2.383 34 S HA -0.130 4.340 4.470 -0.000 0.000 0.227 34 S C 1.724 176.237 174.600 -0.145 0.000 1.026 34 S CA 1.132 59.253 58.200 -0.131 0.000 0.981 34 S CB -0.798 62.339 63.200 -0.105 0.000 0.818 34 S HN 0.814 nan 8.310 nan 0.000 0.472 35 K N 0.611 120.966 120.400 -0.075 0.000 2.059 35 K HA -0.178 4.142 4.320 -0.000 0.000 0.212 35 K C 2.088 178.679 176.600 -0.016 0.000 1.050 35 K CA 1.982 58.236 56.287 -0.055 0.000 0.927 35 K CB -0.654 31.812 32.500 -0.057 0.000 0.714 35 K HN 0.531 nan 8.250 nan 0.000 0.447 36 C N 1.136 120.454 119.300 0.029 0.000 2.476 36 C HA -0.020 4.440 4.460 -0.000 0.000 0.278 36 C C 2.296 176.999 174.990 -0.479 0.000 1.274 36 C CA 0.819 59.799 59.018 -0.065 0.000 1.713 36 C CB -0.800 27.095 27.740 0.259 0.000 2.039 36 C HN 0.592 nan 8.230 nan 0.000 0.484 37 E N 1.344 121.145 120.200 -0.664 0.000 2.049 37 E HA -0.235 4.115 4.350 -0.000 0.000 0.198 37 E C 1.769 178.002 176.600 -0.612 0.000 1.007 37 E CA 1.341 57.033 56.400 -1.179 0.000 0.809 37 E CB -0.389 28.662 29.700 -1.081 0.000 0.749 37 E HN 0.615 nan 8.360 nan 0.000 0.450 38 N N 0.972 119.440 118.700 -0.386 0.000 2.069 38 N HA -0.137 4.603 4.740 -0.000 0.000 0.191 38 N C 1.557 176.970 175.510 -0.162 0.000 1.031 38 N CA 1.261 54.170 53.050 -0.236 0.000 0.852 38 N CB -0.458 37.933 38.487 -0.159 0.000 1.018 38 N HN 0.171 nan 8.380 nan 0.000 0.423 39 N N 0.868 119.491 118.700 -0.128 0.000 2.223 39 N HA -0.042 4.698 4.740 -0.000 0.000 0.185 39 N C 1.707 177.200 175.510 -0.029 0.000 1.016 39 N CA 1.162 54.217 53.050 0.008 0.000 0.863 39 N CB -0.157 38.462 38.487 0.219 0.000 0.983 39 N HN 0.248 nan 8.380 nan 0.000 0.429 40 A N 1.059 123.727 122.820 -0.252 0.000 1.858 40 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 40 A C 1.685 179.253 177.584 -0.027 0.000 1.190 40 A CA 1.571 53.554 52.037 -0.090 0.000 0.617 40 A CB -0.585 18.343 19.000 -0.120 0.000 0.827 40 A HN 0.148 nan 8.150 nan 0.000 0.443 41 D N 0.124 120.446 120.400 -0.130 0.000 2.228 41 D HA -0.136 4.504 4.640 -0.000 0.000 0.203 41 D C 1.660 177.936 176.300 -0.040 0.000 0.988 41 D CA 0.986 54.922 54.000 -0.106 0.000 0.864 41 D CB -0.282 40.417 40.800 -0.169 0.000 0.928 41 D HN 0.465 nan 8.370 nan 0.000 0.469 42 L N -0.429 120.782 121.223 -0.020 0.000 2.622 42 L HA 0.049 4.389 4.340 -0.000 0.000 0.233 42 L C 1.565 178.460 176.870 0.041 0.000 1.156 42 L CA 0.516 55.363 54.840 0.012 0.000 0.866 42 L CB -0.269 41.806 42.059 0.026 0.000 0.980 42 L HN 0.113 nan 8.230 nan 0.000 0.448 43 G N 0.587 109.422 108.800 0.059 0.000 2.136 43 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.242 43 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.242 43 G C 0.248 175.211 174.900 0.104 0.000 0.989 43 G CA -0.268 44.880 45.100 0.080 0.000 0.682 43 G HN 0.361 nan 8.290 nan 0.000 0.522 44 R N 0.737 121.321 120.500 0.139 0.000 2.390 44 R HA 0.435 4.775 4.340 -0.000 0.000 0.291 44 R C 0.031 176.457 176.300 0.211 0.000 1.070 44 R CA -0.238 55.959 56.100 0.162 0.000 1.014 44 R CB 0.707 31.124 30.300 0.194 0.000 1.007 44 R HN 0.486 nan 8.270 nan 0.000 0.466 45 E N 1.945 122.202 120.200 0.094 0.000 2.167 45 E HA 0.142 4.492 4.350 -0.000 0.000 0.284 45 E C 0.528 177.037 176.600 -0.152 0.000 1.016 45 E CA -0.319 56.081 56.400 0.001 0.000 0.817 45 E CB 1.565 31.253 29.700 -0.020 0.000 1.080 45 E HN 0.695 nan 8.360 nan 0.000 0.397 46 A N 4.697 127.245 122.820 -0.453 0.000 2.009 46 A HA -0.306 4.014 4.320 -0.000 0.000 0.222 46 A C 1.869 179.208 177.584 -0.408 0.000 1.175 46 A CA 1.588 53.218 52.037 -0.677 0.000 0.651 46 A CB -0.457 17.921 19.000 -1.036 0.000 0.815 46 A HN 0.633 nan 8.150 nan 0.000 0.459 47 R N -0.279 120.057 120.500 -0.273 0.000 2.241 47 R HA -0.046 4.294 4.340 -0.000 0.000 0.224 47 R C 0.510 176.717 176.300 -0.154 0.000 1.101 47 R CA 1.160 57.145 56.100 -0.192 0.000 0.995 47 R CB -0.404 29.817 30.300 -0.131 0.000 0.870 47 R HN 0.541 nan 8.270 nan 0.000 0.463 48 N N 0.699 119.316 118.700 -0.140 0.000 2.270 48 N HA 0.100 4.840 4.740 -0.000 0.000 0.198 48 N C -0.184 175.271 175.510 -0.091 0.000 1.117 48 N CA 0.318 53.317 53.050 -0.085 0.000 0.845 48 N CB 0.689 39.153 38.487 -0.037 0.000 0.980 48 N HN 0.159 nan 8.380 nan 0.000 0.486 49 L N 1.167 122.268 121.223 -0.204 0.000 2.295 49 L HA 0.276 4.616 4.340 -0.000 0.000 0.281 49 L C 1.295 177.945 176.870 -0.367 0.000 1.018 49 L CA -0.312 54.359 54.840 -0.282 0.000 0.841 49 L CB 1.684 43.417 42.059 -0.543 0.000 1.218 49 L HN -0.104 nan 8.230 nan 0.000 0.424 50 E N 3.302 123.436 120.200 -0.110 0.000 2.284 50 E HA -0.210 4.140 4.350 -0.000 0.000 0.200 50 E C 1.300 177.897 176.600 -0.005 0.000 1.008 50 E CA 1.780 58.159 56.400 -0.036 0.000 0.829 50 E CB 0.108 29.845 29.700 0.062 0.000 0.744 50 E HN 0.773 nan 8.360 nan 0.000 0.491 51 W N 0.351 121.664 121.300 0.022 0.000 2.905 51 W HA 0.138 4.798 4.660 -0.000 0.000 0.251 51 W C 0.118 176.654 176.519 0.028 0.000 1.305 51 W CA 0.034 57.395 57.345 0.026 0.000 1.465 51 W CB -0.782 28.699 29.460 0.035 0.000 1.122 51 W HN -0.284 nan 8.180 nan 0.000 0.659 52 T N 3.353 117.555 114.554 -0.586 0.000 2.834 52 T HA -0.028 4.322 4.350 -0.000 0.000 0.298 52 T C 0.623 175.197 174.700 -0.211 0.000 0.966 52 T CA 0.227 62.021 62.100 -0.511 0.000 1.141 52 T CB 1.232 69.685 68.868 -0.692 0.000 0.905 52 T HN -0.113 nan 8.240 nan 0.000 0.535 53 D N 2.325 122.662 120.400 -0.105 0.000 2.221 53 D HA -0.085 4.555 4.640 -0.000 0.000 0.204 53 D C 2.101 178.343 176.300 -0.096 0.000 0.982 53 D CA 1.244 55.209 54.000 -0.058 0.000 0.857 53 D CB -0.112 40.677 40.800 -0.019 0.000 0.934 53 D HN 0.505 nan 8.370 nan 0.000 0.475 54 T N 0.071 114.534 114.554 -0.152 0.000 2.643 54 T HA -0.164 4.186 4.350 -0.000 0.000 0.264 54 T C 2.006 176.618 174.700 -0.147 0.000 1.045 54 T CA 1.761 63.766 62.100 -0.159 0.000 1.155 54 T CB -0.442 68.289 68.868 -0.229 0.000 0.863 54 T HN 0.216 nan 8.240 nan 0.000 0.420 55 A N 1.754 124.463 122.820 -0.185 0.000 1.940 55 A HA -0.044 4.276 4.320 -0.000 0.000 0.219 55 A C 1.623 179.150 177.584 -0.096 0.000 1.176 55 A CA 1.067 53.016 52.037 -0.147 0.000 0.631 55 A CB -0.383 18.509 19.000 -0.180 0.000 0.814 55 A HN 0.415 nan 8.150 nan 0.000 0.446 56 R N 0.000 120.449 120.500 -0.085 0.000 0.000 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 56 R CA 0.000 56.071 56.100 -0.048 0.000 0.000 56 R CB 0.000 30.283 30.300 -0.028 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000