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 1vq5_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 0.000 176.277 176.300 -0.038 0.000 0.893 4 R CA 0.000 56.059 56.100 -0.069 0.000 0.921 4 R CB 0.000 30.232 30.300 -0.113 0.000 0.687 5 E N 1.109 121.277 120.200 -0.052 0.000 2.224 5 E HA 0.202 4.552 4.350 -0.000 0.000 0.265 5 E C -0.981 175.616 176.600 -0.005 0.000 0.878 5 E CA -0.634 55.755 56.400 -0.019 0.000 0.759 5 E CB 1.838 31.521 29.700 -0.028 0.000 1.164 5 E HN 0.615 nan 8.360 nan 0.000 0.414 6 C N 5.473 124.797 119.300 0.040 0.000 2.519 6 C HA 0.009 4.469 4.460 -0.000 0.000 0.402 6 C C 0.902 175.908 174.990 0.027 0.000 1.475 6 C CA -0.218 58.842 59.018 0.070 0.000 1.504 6 C CB -0.968 26.858 27.740 0.144 0.000 2.454 6 C HN 0.720 nan 8.230 nan 0.000 0.615 7 D N 3.302 123.691 120.400 -0.019 0.000 2.400 7 D HA -0.068 4.572 4.640 -0.000 0.000 0.242 7 D C 0.706 176.999 176.300 -0.011 0.000 1.077 7 D CA 1.134 55.107 54.000 -0.044 0.000 0.943 7 D CB 0.022 40.783 40.800 -0.066 0.000 0.882 7 D HN 0.917 nan 8.370 nan 0.000 0.529 8 Y N -0.334 119.906 120.300 -0.099 0.000 2.817 8 Y HA -0.019 4.531 4.550 -0.000 0.000 0.257 8 Y C 2.339 178.213 175.900 -0.043 0.000 1.055 8 Y CA 0.529 58.607 58.100 -0.037 0.000 1.319 8 Y CB -0.219 38.295 38.460 0.090 0.000 1.481 8 Y HN 0.140 nan 8.280 nan 0.000 0.471 9 C N -1.204 118.135 119.300 0.065 0.000 2.518 9 C HA 0.680 5.140 4.460 -0.000 0.000 0.283 9 C C 1.988 176.930 174.990 -0.079 0.000 1.351 9 C CA 0.794 59.760 59.018 -0.087 0.000 1.745 9 C CB 0.309 28.087 27.740 0.064 0.000 2.107 9 C HN 0.880 nan 8.230 nan 0.000 0.502 10 G N 0.733 109.528 108.800 -0.008 0.000 2.316 10 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.203 10 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.203 10 G C 0.329 175.237 174.900 0.013 0.000 0.999 10 G CA 0.566 45.656 45.100 -0.018 0.000 0.649 10 G HN 1.092 nan 8.290 nan 0.000 0.489 11 T N 0.073 114.655 114.554 0.046 0.000 2.724 11 T HA 0.406 4.756 4.350 -0.000 0.000 0.324 11 T C -0.195 174.535 174.700 0.050 0.000 1.071 11 T CA 0.357 62.491 62.100 0.057 0.000 1.061 11 T CB 1.124 70.048 68.868 0.093 0.000 0.990 11 T HN 0.125 nan 8.240 nan 0.000 0.543 12 D N 0.946 121.372 120.400 0.043 0.000 2.312 12 D HA 0.244 4.884 4.640 -0.000 0.000 0.252 12 D C 0.260 176.590 176.300 0.050 0.000 1.150 12 D CA -0.120 53.901 54.000 0.035 0.000 0.870 12 D CB 0.737 41.552 40.800 0.025 0.000 1.153 12 D HN 0.494 nan 8.370 nan 0.000 0.457 13 I N 2.512 123.113 120.570 0.051 0.000 2.494 13 I HA -0.076 4.094 4.170 -0.000 0.000 0.289 13 I C 0.983 177.132 176.117 0.054 0.000 1.106 13 I CA -0.202 61.139 61.300 0.068 0.000 1.369 13 I CB 0.234 38.283 38.000 0.082 0.000 1.410 13 I HN 0.246 nan 8.210 nan 0.000 0.523 14 E N 11.005 131.239 120.200 0.055 0.000 2.558 14 E HA 0.026 4.376 4.350 -0.000 0.000 0.255 14 E C -2.118 174.509 176.600 0.044 0.000 0.968 14 E CA -1.061 55.365 56.400 0.044 0.000 0.939 14 E CB 0.378 30.104 29.700 0.043 0.000 0.921 14 E HN 0.241 nan 8.360 nan 0.000 0.477 15 P HA 0.055 nan 4.420 nan 0.000 0.268 15 P C 0.337 177.659 177.300 0.038 0.000 1.208 15 P CA 0.803 63.925 63.100 0.036 0.000 0.777 15 P CB 0.559 32.275 31.700 0.027 0.000 0.875 16 G N 0.291 109.116 108.800 0.042 0.000 2.246 16 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.273 16 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.273 16 G C -0.014 174.912 174.900 0.043 0.000 1.055 16 G CA 0.350 45.474 45.100 0.039 0.000 0.851 16 G HN 0.792 nan 8.290 nan 0.000 0.500 17 T N -1.500 113.088 114.554 0.056 0.000 2.792 17 T HA 0.882 5.232 4.350 -0.000 0.000 0.303 17 T C 0.553 175.304 174.700 0.085 0.000 1.310 17 T CA 0.865 63.002 62.100 0.062 0.000 1.007 17 T CB 1.697 70.600 68.868 0.058 0.000 1.335 17 T HN 2.167 nan 8.240 nan 0.000 0.504 18 G N 0.838 109.691 108.800 0.089 0.000 2.829 18 G HA2 0.053 4.013 3.960 -0.000 0.000 0.628 18 G HA3 0.053 4.013 3.960 -0.000 0.000 0.628 18 G C -0.622 174.349 174.900 0.119 0.000 1.412 18 G CA -0.332 44.841 45.100 0.121 0.000 0.864 18 G HN 0.898 nan 8.290 nan 0.000 0.544 19 T N 0.746 115.394 114.554 0.157 0.000 2.907 19 T HA 0.684 5.034 4.350 -0.000 0.000 0.292 19 T C 0.116 174.915 174.700 0.166 0.000 1.043 19 T CA -0.324 61.859 62.100 0.139 0.000 1.003 19 T CB 1.743 70.678 68.868 0.111 0.000 1.084 19 T HN 0.805 nan 8.240 nan 0.000 0.483 20 M N 3.540 123.178 119.600 0.064 0.000 2.125 20 M HA 0.545 5.025 4.480 -0.000 0.000 0.321 20 M C -1.771 174.584 176.300 0.092 0.000 0.983 20 M CA -0.902 54.347 55.300 -0.085 0.000 0.934 20 M CB 0.722 33.111 32.600 -0.352 0.000 1.542 20 M HN 0.633 nan 8.290 nan 0.000 0.424 21 F N 6.552 126.521 119.950 0.031 0.000 2.371 21 F HA 0.465 4.992 4.527 -0.000 0.000 0.363 21 F C -1.119 174.660 175.800 -0.034 0.000 1.122 21 F CA -0.646 57.363 58.000 0.016 0.000 1.129 21 F CB 0.720 39.787 39.000 0.110 0.000 1.173 21 F HN 0.260 nan 8.300 nan 0.000 0.489 22 V N 7.123 126.709 119.914 -0.547 0.000 2.455 22 V HA 0.115 4.235 4.120 -0.000 0.000 0.273 22 V C 0.785 176.357 176.094 -0.869 0.000 1.045 22 V CA -0.466 61.552 62.300 -0.470 0.000 0.976 22 V CB -0.046 31.627 31.823 -0.251 0.000 0.993 22 V HN 0.681 nan 8.190 nan 0.000 0.475 23 H N 3.279 121.988 119.070 -0.602 0.000 2.548 23 H HA 0.152 4.708 4.556 -0.000 0.000 0.366 23 H C 1.093 176.275 175.328 -0.243 0.000 1.433 23 H CA -0.263 55.511 56.048 -0.457 0.000 1.443 23 H CB 1.349 31.008 29.762 -0.171 0.000 1.594 23 H HN 0.542 nan 8.280 nan 0.000 0.608 24 K N 0.410 120.821 120.400 0.018 0.000 2.002 24 K HA -0.163 4.157 4.320 -0.000 0.000 0.209 24 K C 1.205 177.811 176.600 0.010 0.000 1.048 24 K CA 2.074 58.368 56.287 0.011 0.000 0.930 24 K CB -0.199 32.330 32.500 0.047 0.000 0.714 24 K HN 0.620 nan 8.250 nan 0.000 0.438 25 D N -1.601 118.816 120.400 0.028 0.000 2.371 25 D HA -0.015 4.625 4.640 -0.000 0.000 0.221 25 D C 1.099 177.395 176.300 -0.006 0.000 0.986 25 D CA 1.083 55.087 54.000 0.008 0.000 0.899 25 D CB 0.262 41.064 40.800 0.003 0.000 0.902 25 D HN 0.516 nan 8.370 nan 0.000 0.530 26 G N -0.754 108.041 108.800 -0.007 0.000 2.218 26 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.216 26 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.216 26 G C 0.535 175.424 174.900 -0.017 0.000 0.994 26 G CA 0.103 45.191 45.100 -0.020 0.000 0.637 26 G HN 0.800 nan 8.290 nan 0.000 0.505 27 A N 0.383 123.189 122.820 -0.023 0.000 2.520 27 A HA 0.583 4.903 4.320 -0.000 0.000 0.235 27 A C 0.679 178.288 177.584 0.042 0.000 1.065 27 A CA 1.700 53.697 52.037 -0.067 0.000 0.764 27 A CB 0.258 19.102 19.000 -0.258 0.000 1.002 27 A HN 0.758 nan 8.150 nan 0.000 0.502 28 T N 1.212 115.792 114.554 0.044 0.000 2.918 28 T HA 0.689 5.039 4.350 -0.000 0.000 0.286 28 T C -0.410 174.375 174.700 0.142 0.000 1.026 28 T CA -0.120 62.034 62.100 0.090 0.000 1.031 28 T CB 1.384 70.282 68.868 0.049 0.000 1.046 28 T HN 0.636 nan 8.240 nan 0.000 0.479 29 T N 2.687 117.321 114.554 0.134 0.000 3.348 29 T HA 0.266 4.616 4.350 -0.000 0.000 0.328 29 T C -1.093 173.554 174.700 -0.089 0.000 0.913 29 T CA -0.696 61.450 62.100 0.077 0.000 1.043 29 T CB 0.168 69.160 68.868 0.206 0.000 1.021 29 T HN 0.520 nan 8.240 nan 0.000 0.461 30 H N 1.766 120.773 119.070 -0.103 0.000 2.683 30 H HA 0.577 5.133 4.556 -0.000 0.000 0.339 30 H C -0.550 174.673 175.328 -0.176 0.000 1.081 30 H CA -0.064 55.963 56.048 -0.035 0.000 1.432 30 H CB 0.370 30.135 29.762 0.005 0.000 1.462 30 H HN 0.451 nan 8.280 nan 0.000 0.557 31 F N 0.302 120.360 119.950 0.181 0.000 2.546 31 F HA 0.205 4.732 4.527 -0.000 0.000 0.320 31 F C 0.929 176.801 175.800 0.121 0.000 1.076 31 F CA -0.826 57.254 58.000 0.133 0.000 0.928 31 F CB 1.407 40.441 39.000 0.057 0.000 1.189 31 F HN 0.724 nan 8.300 nan 0.000 0.465 32 C N -1.394 118.098 119.300 0.320 0.000 2.590 32 C HA 0.451 4.911 4.460 -0.000 0.000 0.272 32 C C 0.648 175.742 174.990 0.174 0.000 1.338 32 C CA 0.298 59.443 59.018 0.212 0.000 1.746 32 C CB -1.281 26.569 27.740 0.183 0.000 2.020 32 C HN 0.695 nan 8.230 nan 0.000 0.531 33 S N 0.053 115.864 115.700 0.185 0.000 2.625 33 S HA 0.507 4.977 4.470 -0.000 0.000 0.271 33 S C 0.452 175.055 174.600 0.006 0.000 1.161 33 S CA 0.398 58.652 58.200 0.090 0.000 0.820 33 S CB 1.093 64.347 63.200 0.089 0.000 1.137 33 S HN 0.678 nan 8.310 nan 0.000 0.470 34 S N 0.963 116.632 115.700 -0.052 0.000 2.383 34 S HA -0.144 4.326 4.470 -0.000 0.000 0.227 34 S C 1.709 176.226 174.600 -0.138 0.000 1.026 34 S CA 1.151 59.270 58.200 -0.134 0.000 0.981 34 S CB -0.775 62.361 63.200 -0.107 0.000 0.818 34 S HN 0.817 nan 8.310 nan 0.000 0.472 35 K N 0.597 120.957 120.400 -0.066 0.000 2.089 35 K HA -0.172 4.148 4.320 -0.000 0.000 0.210 35 K C 2.100 178.706 176.600 0.011 0.000 1.048 35 K CA 1.884 58.144 56.287 -0.044 0.000 0.926 35 K CB -0.614 31.857 32.500 -0.049 0.000 0.714 35 K HN 0.514 nan 8.250 nan 0.000 0.448 36 C N 0.979 120.315 119.300 0.062 0.000 2.489 36 C HA -0.015 4.445 4.460 -0.000 0.000 0.279 36 C C 2.341 177.097 174.990 -0.391 0.000 1.266 36 C CA 0.711 59.743 59.018 0.023 0.000 1.707 36 C CB -0.734 27.195 27.740 0.316 0.000 2.059 36 C HN 0.590 nan 8.230 nan 0.000 0.481 37 E N 1.002 120.840 120.200 -0.602 0.000 2.065 37 E HA -0.236 4.114 4.350 -0.000 0.000 0.201 37 E C 1.855 178.101 176.600 -0.591 0.000 1.016 37 E CA 1.434 57.164 56.400 -1.116 0.000 0.818 37 E CB -0.291 28.788 29.700 -1.034 0.000 0.749 37 E HN 0.596 nan 8.360 nan 0.000 0.453 38 N N 0.752 119.230 118.700 -0.369 0.000 2.120 38 N HA -0.141 4.599 4.740 -0.000 0.000 0.188 38 N C 1.536 176.953 175.510 -0.156 0.000 1.024 38 N CA 1.196 54.109 53.050 -0.229 0.000 0.852 38 N CB -0.469 37.925 38.487 -0.155 0.000 1.003 38 N HN 0.169 nan 8.380 nan 0.000 0.424 39 N N 0.883 119.513 118.700 -0.117 0.000 2.166 39 N HA -0.053 4.687 4.740 -0.000 0.000 0.186 39 N C 1.750 177.243 175.510 -0.027 0.000 1.019 39 N CA 1.236 54.295 53.050 0.015 0.000 0.856 39 N CB -0.144 38.479 38.487 0.227 0.000 0.993 39 N HN 0.243 nan 8.380 nan 0.000 0.426 40 A N 1.078 123.747 122.820 -0.251 0.000 1.845 40 A HA -0.177 4.143 4.320 -0.000 0.000 0.215 40 A C 1.739 179.300 177.584 -0.039 0.000 1.195 40 A CA 1.597 53.566 52.037 -0.113 0.000 0.616 40 A CB -0.664 18.249 19.000 -0.146 0.000 0.832 40 A HN 0.175 nan 8.150 nan 0.000 0.443 41 D N -0.054 120.263 120.400 -0.140 0.000 2.228 41 D HA -0.143 4.497 4.640 -0.000 0.000 0.203 41 D C 1.730 178.001 176.300 -0.047 0.000 0.988 41 D CA 1.059 54.989 54.000 -0.117 0.000 0.864 41 D CB -0.199 40.492 40.800 -0.181 0.000 0.928 41 D HN 0.461 nan 8.370 nan 0.000 0.469 42 L N -0.571 120.638 121.223 -0.024 0.000 2.395 42 L HA 0.018 4.358 4.340 -0.000 0.000 0.218 42 L C 1.703 178.596 176.870 0.039 0.000 1.130 42 L CA 0.691 55.537 54.840 0.009 0.000 0.826 42 L CB -0.117 41.958 42.059 0.026 0.000 0.941 42 L HN 0.137 nan 8.230 nan 0.000 0.451 43 G N 0.325 109.161 108.800 0.060 0.000 2.157 43 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.239 43 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.239 43 G C 0.231 175.195 174.900 0.106 0.000 0.982 43 G CA -0.391 44.757 45.100 0.081 0.000 0.650 43 G HN 0.313 nan 8.290 nan 0.000 0.527 44 R N 0.918 121.500 120.500 0.137 0.000 2.390 44 R HA 0.443 4.783 4.340 -0.000 0.000 0.291 44 R C -0.013 176.414 176.300 0.212 0.000 1.070 44 R CA -0.177 56.019 56.100 0.159 0.000 1.014 44 R CB 0.676 31.089 30.300 0.189 0.000 1.007 44 R HN 0.478 nan 8.270 nan 0.000 0.466 45 E N 1.941 122.203 120.200 0.104 0.000 2.167 45 E HA 0.143 4.493 4.350 -0.000 0.000 0.284 45 E C 0.493 177.014 176.600 -0.131 0.000 1.016 45 E CA -0.322 56.089 56.400 0.019 0.000 0.817 45 E CB 1.560 31.254 29.700 -0.010 0.000 1.080 45 E HN 0.694 nan 8.360 nan 0.000 0.397 46 A N 4.604 127.163 122.820 -0.436 0.000 2.009 46 A HA -0.292 4.027 4.320 -0.000 0.000 0.222 46 A C 1.872 179.211 177.584 -0.409 0.000 1.175 46 A CA 1.481 53.113 52.037 -0.675 0.000 0.651 46 A CB -0.405 17.904 19.000 -1.151 0.000 0.815 46 A HN 0.602 nan 8.150 nan 0.000 0.459 47 R N -0.274 120.060 120.500 -0.277 0.000 2.193 47 R HA -0.066 4.274 4.340 -0.000 0.000 0.229 47 R C 0.518 176.727 176.300 -0.150 0.000 1.110 47 R CA 1.205 57.191 56.100 -0.192 0.000 0.988 47 R CB -0.377 29.844 30.300 -0.131 0.000 0.871 47 R HN 0.557 nan 8.270 nan 0.000 0.458 48 N N 0.556 119.178 118.700 -0.131 0.000 2.280 48 N HA 0.094 4.834 4.740 -0.000 0.000 0.192 48 N C -0.119 175.344 175.510 -0.078 0.000 1.109 48 N CA 0.306 53.310 53.050 -0.077 0.000 0.855 48 N CB 0.687 39.156 38.487 -0.030 0.000 0.974 48 N HN 0.143 nan 8.380 nan 0.000 0.482 49 L N 1.201 122.315 121.223 -0.182 0.000 2.277 49 L HA 0.275 4.615 4.340 -0.000 0.000 0.284 49 L C 1.276 177.955 176.870 -0.318 0.000 1.028 49 L CA -0.297 54.402 54.840 -0.236 0.000 0.835 49 L CB 1.641 43.423 42.059 -0.462 0.000 1.215 49 L HN -0.099 nan 8.230 nan 0.000 0.425 50 E N 3.339 123.492 120.200 -0.079 0.000 2.333 50 E HA -0.196 4.154 4.350 -0.000 0.000 0.200 50 E C 1.188 177.796 176.600 0.014 0.000 1.010 50 E CA 1.536 57.925 56.400 -0.018 0.000 0.841 50 E CB 0.138 29.879 29.700 0.068 0.000 0.757 50 E HN 0.761 nan 8.360 nan 0.000 0.508 51 W N 0.066 121.377 121.300 0.019 0.000 3.077 51 W HA 0.191 4.851 4.660 -0.000 0.000 0.266 51 W C 0.027 176.561 176.519 0.025 0.000 1.300 51 W CA -0.090 57.269 57.345 0.024 0.000 1.586 51 W CB -0.624 28.856 29.460 0.033 0.000 1.103 51 W HN -0.295 nan 8.180 nan 0.000 0.652 52 T N 3.219 117.390 114.554 -0.639 0.000 2.851 52 T HA -0.023 4.327 4.350 -0.000 0.000 0.298 52 T C 0.990 175.543 174.700 -0.245 0.000 0.977 52 T CA 0.014 61.772 62.100 -0.569 0.000 1.126 52 T CB 1.579 70.006 68.868 -0.735 0.000 0.916 52 T HN -0.070 nan 8.240 nan 0.000 0.529 53 D N 2.542 122.858 120.400 -0.141 0.000 2.149 53 D HA -0.104 4.536 4.640 -0.000 0.000 0.198 53 D C 2.113 178.344 176.300 -0.116 0.000 0.990 53 D CA 1.405 55.355 54.000 -0.082 0.000 0.839 53 D CB -0.101 40.674 40.800 -0.042 0.000 0.948 53 D HN 0.531 nan 8.370 nan 0.000 0.460 54 T N 0.996 115.449 114.554 -0.168 0.000 2.597 54 T HA -0.224 4.126 4.350 -0.000 0.000 0.267 54 T C 2.020 176.627 174.700 -0.155 0.000 1.053 54 T CA 2.111 64.108 62.100 -0.171 0.000 1.165 54 T CB -0.440 68.284 68.868 -0.241 0.000 0.863 54 T HN 0.236 nan 8.240 nan 0.000 0.427 55 A N 1.821 124.525 122.820 -0.194 0.000 1.940 55 A HA -0.052 4.268 4.320 -0.000 0.000 0.219 55 A C 1.640 179.163 177.584 -0.101 0.000 1.176 55 A CA 1.091 53.037 52.037 -0.152 0.000 0.631 55 A CB -0.392 18.497 19.000 -0.183 0.000 0.814 55 A HN 0.436 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 56.068 56.100 -0.054 0.000 0.000 56 R CB 0.000 30.279 30.300 -0.035 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000