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 1vql_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 56.059 56.100 -0.068 0.000 0.921 4 R CB 0.000 30.227 30.300 -0.122 0.000 0.687 5 E N 0.579 120.755 120.200 -0.040 0.000 2.207 5 E HA 0.293 4.643 4.350 -0.000 0.000 0.270 5 E C -1.008 175.601 176.600 0.016 0.000 0.927 5 E CA -0.663 55.735 56.400 -0.004 0.000 0.799 5 E CB 2.071 31.765 29.700 -0.011 0.000 1.172 5 E HN 0.475 nan 8.360 nan 0.000 0.404 6 C N 4.087 123.420 119.300 0.054 0.000 2.555 6 C HA 0.097 4.557 4.460 -0.000 0.000 0.385 6 C C 1.048 176.069 174.990 0.052 0.000 1.296 6 C CA -0.458 58.612 59.018 0.087 0.000 1.757 6 C CB -0.806 27.029 27.740 0.158 0.000 2.445 6 C HN 0.735 nan 8.230 nan 0.000 0.571 7 D N 2.704 123.109 120.400 0.009 0.000 2.411 7 D HA -0.108 4.532 4.640 -0.000 0.000 0.226 7 D C 0.888 177.194 176.300 0.010 0.000 0.988 7 D CA 1.443 55.430 54.000 -0.021 0.000 0.938 7 D CB 0.125 40.887 40.800 -0.063 0.000 0.883 7 D HN 0.899 nan 8.370 nan 0.000 0.525 8 Y N 0.116 120.373 120.300 -0.073 0.000 2.453 8 Y HA -0.046 4.504 4.550 -0.000 0.000 0.273 8 Y C 2.478 178.377 175.900 -0.003 0.000 1.130 8 Y CA 0.849 58.950 58.100 0.001 0.000 1.271 8 Y CB -0.391 38.161 38.460 0.154 0.000 1.253 8 Y HN 0.113 nan 8.280 nan 0.000 0.512 9 C N -0.508 118.872 119.300 0.132 0.000 2.533 9 C HA 0.572 5.032 4.460 -0.000 0.000 0.272 9 C C 2.001 176.969 174.990 -0.037 0.000 1.371 9 C CA 0.604 59.607 59.018 -0.025 0.000 1.758 9 C CB -0.177 27.681 27.740 0.197 0.000 1.972 9 C HN 0.948 nan 8.230 nan 0.000 0.522 10 G N 0.866 109.676 108.800 0.016 0.000 2.232 10 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.226 10 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.226 10 G C 0.338 175.257 174.900 0.032 0.000 0.996 10 G CA 0.763 45.864 45.100 0.002 0.000 0.626 10 G HN 1.136 nan 8.290 nan 0.000 0.509 11 T N 0.087 114.683 114.554 0.070 0.000 2.748 11 T HA 0.463 4.813 4.350 -0.000 0.000 0.304 11 T C -0.056 174.680 174.700 0.061 0.000 1.041 11 T CA 0.244 62.387 62.100 0.071 0.000 1.033 11 T CB 1.221 70.150 68.868 0.102 0.000 0.995 11 T HN 0.164 nan 8.240 nan 0.000 0.536 12 D N 0.536 120.965 120.400 0.049 0.000 2.345 12 D HA 0.277 4.917 4.640 -0.000 0.000 0.247 12 D C 0.160 176.491 176.300 0.051 0.000 1.108 12 D CA -0.155 53.868 54.000 0.038 0.000 0.894 12 D CB 0.887 41.703 40.800 0.026 0.000 1.203 12 D HN 0.494 nan 8.370 nan 0.000 0.430 13 I N 1.746 122.344 120.570 0.046 0.000 2.337 13 I HA -0.016 4.154 4.170 -0.000 0.000 0.291 13 I C 0.769 176.913 176.117 0.045 0.000 1.046 13 I CA -0.595 60.741 61.300 0.060 0.000 1.324 13 I CB 0.731 38.772 38.000 0.067 0.000 1.409 13 I HN 0.250 nan 8.210 nan 0.000 0.494 14 E N 10.777 131.006 120.200 0.048 0.000 2.558 14 E HA 0.034 4.384 4.350 -0.000 0.000 0.255 14 E C -2.168 174.453 176.600 0.036 0.000 0.968 14 E CA -1.024 55.399 56.400 0.037 0.000 0.939 14 E CB 0.383 30.105 29.700 0.037 0.000 0.921 14 E HN 0.213 nan 8.360 nan 0.000 0.477 15 P HA 0.072 nan 4.420 nan 0.000 0.267 15 P C 0.314 177.632 177.300 0.029 0.000 1.200 15 P CA 0.846 63.961 63.100 0.026 0.000 0.772 15 P CB 0.631 32.342 31.700 0.018 0.000 0.855 16 G N 0.535 109.354 108.800 0.033 0.000 2.225 16 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.264 16 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.264 16 G C 0.018 174.941 174.900 0.038 0.000 1.060 16 G CA 0.251 45.370 45.100 0.033 0.000 0.833 16 G HN 0.787 nan 8.290 nan 0.000 0.498 17 T N -1.544 113.039 114.554 0.050 0.000 2.762 17 T HA 0.876 5.226 4.350 -0.000 0.000 0.301 17 T C 0.607 175.355 174.700 0.079 0.000 1.299 17 T CA 1.031 63.165 62.100 0.056 0.000 1.005 17 T CB 1.580 70.480 68.868 0.053 0.000 1.377 17 T HN 2.183 nan 8.240 nan 0.000 0.504 18 G N 0.975 109.826 108.800 0.086 0.000 2.855 18 G HA2 0.023 3.983 3.960 -0.000 0.000 0.352 18 G HA3 0.023 3.983 3.960 -0.000 0.000 0.352 18 G C -0.610 174.365 174.900 0.125 0.000 1.415 18 G CA -0.218 44.954 45.100 0.120 0.000 0.871 18 G HN 0.925 nan 8.290 nan 0.000 0.543 19 T N 0.389 115.043 114.554 0.166 0.000 2.906 19 T HA 0.675 5.025 4.350 -0.000 0.000 0.295 19 T C -0.000 174.810 174.700 0.183 0.000 1.061 19 T CA -0.372 61.821 62.100 0.154 0.000 1.000 19 T CB 1.857 70.805 68.868 0.133 0.000 1.103 19 T HN 0.814 nan 8.240 nan 0.000 0.486 20 M N 3.261 122.917 119.600 0.094 0.000 2.181 20 M HA 0.561 5.041 4.480 -0.000 0.000 0.323 20 M C -1.726 174.616 176.300 0.070 0.000 1.004 20 M CA -0.915 54.353 55.300 -0.054 0.000 0.941 20 M CB 0.788 33.233 32.600 -0.258 0.000 1.579 20 M HN 0.661 nan 8.290 nan 0.000 0.427 21 F N 6.019 125.962 119.950 -0.013 0.000 2.411 21 F HA 0.489 5.016 4.527 -0.000 0.000 0.355 21 F C -1.094 174.638 175.800 -0.113 0.000 1.117 21 F CA -0.531 57.451 58.000 -0.030 0.000 1.139 21 F CB 0.923 39.962 39.000 0.065 0.000 1.120 21 F HN 0.252 nan 8.300 nan 0.000 0.493 22 V N 7.226 126.693 119.914 -0.745 0.000 2.320 22 V HA 0.155 4.275 4.120 -0.000 0.000 0.265 22 V C 0.539 176.115 176.094 -0.863 0.000 1.048 22 V CA -0.696 61.254 62.300 -0.582 0.000 0.865 22 V CB -0.272 31.360 31.823 -0.317 0.000 1.043 22 V HN 0.681 nan 8.190 nan 0.000 0.474 23 H N 3.120 121.847 119.070 -0.571 0.000 2.895 23 H HA 0.005 4.561 4.556 -0.000 0.000 0.371 23 H C 1.255 176.464 175.328 -0.199 0.000 1.219 23 H CA 0.544 56.397 56.048 -0.324 0.000 1.431 23 H CB 1.314 31.054 29.762 -0.036 0.000 1.414 23 H HN 0.539 nan 8.280 nan 0.000 0.617 24 K N 0.777 121.208 120.400 0.051 0.000 2.063 24 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 24 K C 1.015 177.628 176.600 0.022 0.000 1.048 24 K CA 1.947 58.247 56.287 0.022 0.000 0.928 24 K CB -0.045 32.490 32.500 0.057 0.000 0.713 24 K HN 0.624 nan 8.250 nan 0.000 0.442 25 D N -1.476 118.951 120.400 0.045 0.000 2.363 25 D HA 0.008 4.648 4.640 -0.000 0.000 0.226 25 D C 1.066 177.371 176.300 0.008 0.000 1.020 25 D CA 0.931 54.943 54.000 0.020 0.000 0.892 25 D CB 0.246 41.053 40.800 0.012 0.000 0.900 25 D HN 0.462 nan 8.370 nan 0.000 0.531 26 G N -0.648 108.157 108.800 0.008 0.000 2.194 26 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.236 26 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.236 26 G C 0.606 175.510 174.900 0.007 0.000 0.987 26 G CA 0.207 45.303 45.100 -0.007 0.000 0.635 26 G HN 0.802 nan 8.290 nan 0.000 0.520 27 A N -0.395 122.443 122.820 0.029 0.000 2.409 27 A HA 0.665 4.985 4.320 -0.000 0.000 0.246 27 A C 0.566 178.221 177.584 0.117 0.000 1.099 27 A CA 1.546 53.600 52.037 0.028 0.000 0.789 27 A CB 0.399 19.343 19.000 -0.093 0.000 1.053 27 A HN 0.923 nan 8.150 nan 0.000 0.503 28 T N 0.579 115.203 114.554 0.117 0.000 2.921 28 T HA 0.582 4.932 4.350 -0.000 0.000 0.297 28 T C -0.904 173.857 174.700 0.102 0.000 1.013 28 T CA -0.203 61.951 62.100 0.089 0.000 0.990 28 T CB 1.502 70.368 68.868 -0.004 0.000 1.023 28 T HN 0.626 nan 8.240 nan 0.000 0.447 29 T N 3.115 117.707 114.554 0.065 0.000 2.864 29 T HA 0.337 4.687 4.350 -0.000 0.000 0.299 29 T C -0.824 173.713 174.700 -0.272 0.000 1.011 29 T CA -0.641 61.424 62.100 -0.059 0.000 0.975 29 T CB 0.309 69.188 68.868 0.017 0.000 0.962 29 T HN 0.497 nan 8.240 nan 0.000 0.448 30 H N 2.224 121.196 119.070 -0.162 0.000 2.782 30 H HA 0.408 4.964 4.556 -0.000 0.000 0.285 30 H C -0.549 174.684 175.328 -0.158 0.000 1.093 30 H CA -0.167 55.836 56.048 -0.077 0.000 1.410 30 H CB 0.005 29.758 29.762 -0.015 0.000 1.439 30 H HN 0.467 nan 8.280 nan 0.000 0.469 31 F N 1.289 121.334 119.950 0.157 0.000 2.399 31 F HA 0.143 4.670 4.527 -0.000 0.000 0.334 31 F C 1.299 177.167 175.800 0.113 0.000 1.097 31 F CA -0.811 57.260 58.000 0.118 0.000 1.076 31 F CB 1.045 40.068 39.000 0.038 0.000 1.162 31 F HN 0.685 nan 8.300 nan 0.000 0.495 32 C N -0.776 118.710 119.300 0.310 0.000 2.563 32 C HA 0.448 4.908 4.460 -0.000 0.000 0.268 32 C C 0.566 175.655 174.990 0.165 0.000 1.365 32 C CA 0.253 59.395 59.018 0.206 0.000 1.754 32 C CB -1.691 26.157 27.740 0.180 0.000 1.932 32 C HN 0.745 nan 8.230 nan 0.000 0.536 33 S N -0.483 115.320 115.700 0.171 0.000 2.615 33 S HA 0.419 4.889 4.470 -0.000 0.000 0.268 33 S C 0.391 174.988 174.600 -0.005 0.000 1.146 33 S CA 0.345 58.590 58.200 0.076 0.000 0.818 33 S CB 0.656 63.896 63.200 0.067 0.000 1.111 33 S HN 0.768 nan 8.310 nan 0.000 0.465 34 S N 1.059 116.726 115.700 -0.055 0.000 2.382 34 S HA -0.164 4.306 4.470 -0.000 0.000 0.228 34 S C 1.700 176.213 174.600 -0.144 0.000 1.027 34 S CA 1.263 59.386 58.200 -0.129 0.000 0.991 34 S CB -0.774 62.366 63.200 -0.101 0.000 0.823 34 S HN 0.821 nan 8.310 nan 0.000 0.469 35 K N 0.622 120.972 120.400 -0.083 0.000 2.044 35 K HA -0.160 4.160 4.320 -0.000 0.000 0.210 35 K C 2.148 178.731 176.600 -0.029 0.000 1.049 35 K CA 1.920 58.166 56.287 -0.068 0.000 0.927 35 K CB -0.634 31.813 32.500 -0.088 0.000 0.713 35 K HN 0.518 nan 8.250 nan 0.000 0.443 36 C N 1.054 120.370 119.300 0.026 0.000 2.446 36 C HA -0.028 4.432 4.460 -0.000 0.000 0.277 36 C C 2.343 177.041 174.990 -0.488 0.000 1.275 36 C CA 0.740 59.736 59.018 -0.037 0.000 1.727 36 C CB -0.754 27.166 27.740 0.299 0.000 2.010 36 C HN 0.586 nan 8.230 nan 0.000 0.486 37 E N 1.091 120.929 120.200 -0.603 0.000 2.038 37 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 37 E C 1.847 178.065 176.600 -0.636 0.000 1.000 37 E CA 1.244 56.969 56.400 -1.125 0.000 0.803 37 E CB -0.289 28.823 29.700 -0.980 0.000 0.750 37 E HN 0.592 nan 8.360 nan 0.000 0.448 38 N N 0.890 119.357 118.700 -0.388 0.000 2.205 38 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 38 N C 1.402 176.810 175.510 -0.170 0.000 1.015 38 N CA 1.127 54.032 53.050 -0.241 0.000 0.862 38 N CB -0.351 38.041 38.487 -0.158 0.000 0.986 38 N HN 0.171 nan 8.380 nan 0.000 0.429 39 N N 0.651 119.258 118.700 -0.155 0.000 2.300 39 N HA 0.036 4.776 4.740 -0.000 0.000 0.179 39 N C 1.700 177.184 175.510 -0.043 0.000 1.016 39 N CA 0.978 54.022 53.050 -0.011 0.000 0.876 39 N CB -0.147 38.463 38.487 0.206 0.000 0.979 39 N HN 0.207 nan 8.380 nan 0.000 0.432 40 A N 0.704 123.359 122.820 -0.275 0.000 1.898 40 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 40 A C 1.549 179.095 177.584 -0.063 0.000 1.181 40 A CA 1.505 53.482 52.037 -0.100 0.000 0.620 40 A CB -0.417 18.502 19.000 -0.135 0.000 0.819 40 A HN 0.098 nan 8.150 nan 0.000 0.442 41 D N -0.001 120.297 120.400 -0.171 0.000 2.178 41 D HA -0.091 4.549 4.640 -0.000 0.000 0.201 41 D C 1.648 177.910 176.300 -0.064 0.000 0.980 41 D CA 0.799 54.714 54.000 -0.143 0.000 0.842 41 D CB -0.241 40.440 40.800 -0.198 0.000 0.948 41 D HN 0.445 nan 8.370 nan 0.000 0.472 42 L N -0.924 120.276 121.223 -0.039 0.000 2.465 42 L HA 0.096 4.436 4.340 -0.000 0.000 0.224 42 L C 1.562 178.448 176.870 0.027 0.000 1.145 42 L CA 0.628 55.467 54.840 -0.002 0.000 0.834 42 L CB -0.152 41.917 42.059 0.016 0.000 0.944 42 L HN 0.198 nan 8.230 nan 0.000 0.451 43 G N 0.340 109.166 108.800 0.044 0.000 2.141 43 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.231 43 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.231 43 G C 0.240 175.196 174.900 0.093 0.000 0.984 43 G CA -0.328 44.812 45.100 0.067 0.000 0.660 43 G HN 0.327 nan 8.290 nan 0.000 0.525 44 R N 0.638 121.214 120.500 0.127 0.000 2.441 44 R HA 0.479 4.819 4.340 -0.000 0.000 0.284 44 R C 0.018 176.428 176.300 0.182 0.000 1.070 44 R CA -0.173 56.012 56.100 0.142 0.000 1.047 44 R CB 0.764 31.168 30.300 0.174 0.000 1.016 44 R HN 0.420 nan 8.270 nan 0.000 0.477 45 E N 1.497 121.740 120.200 0.071 0.000 2.146 45 E HA 0.135 4.485 4.350 -0.000 0.000 0.282 45 E C 0.517 177.013 176.600 -0.174 0.000 0.989 45 E CA -0.313 56.079 56.400 -0.012 0.000 0.799 45 E CB 1.602 31.285 29.700 -0.029 0.000 1.088 45 E HN 0.724 nan 8.360 nan 0.000 0.397 46 A N 4.399 126.937 122.820 -0.470 0.000 2.009 46 A HA -0.303 4.017 4.320 -0.000 0.000 0.222 46 A C 1.863 179.179 177.584 -0.447 0.000 1.175 46 A CA 1.619 53.213 52.037 -0.739 0.000 0.651 46 A CB -0.305 18.032 19.000 -1.105 0.000 0.815 46 A HN 0.612 nan 8.150 nan 0.000 0.459 47 R N -0.589 119.735 120.500 -0.293 0.000 2.189 47 R HA -0.037 4.303 4.340 -0.000 0.000 0.223 47 R C 0.714 176.911 176.300 -0.171 0.000 1.092 47 R CA 1.097 57.072 56.100 -0.209 0.000 0.989 47 R CB -0.211 30.003 30.300 -0.144 0.000 0.876 47 R HN 0.556 nan 8.270 nan 0.000 0.457 48 N N 0.372 118.980 118.700 -0.153 0.000 2.336 48 N HA 0.048 4.788 4.740 -0.000 0.000 0.189 48 N C -0.109 175.330 175.510 -0.119 0.000 1.113 48 N CA 0.409 53.397 53.050 -0.103 0.000 0.858 48 N CB 0.619 39.072 38.487 -0.055 0.000 0.970 48 N HN 0.142 nan 8.380 nan 0.000 0.471 49 L N 1.314 122.401 121.223 -0.228 0.000 2.283 49 L HA 0.225 4.565 4.340 -0.000 0.000 0.281 49 L C 1.377 177.992 176.870 -0.425 0.000 1.033 49 L CA -0.267 54.380 54.840 -0.323 0.000 0.848 49 L CB 1.379 43.119 42.059 -0.532 0.000 1.226 49 L HN -0.067 nan 8.230 nan 0.000 0.429 50 E N 3.658 123.746 120.200 -0.186 0.000 2.136 50 E HA -0.247 4.103 4.350 -0.000 0.000 0.202 50 E C 1.540 178.093 176.600 -0.078 0.000 1.019 50 E CA 2.245 58.589 56.400 -0.094 0.000 0.819 50 E CB 0.004 29.720 29.700 0.027 0.000 0.739 50 E HN 0.802 nan 8.360 nan 0.000 0.458 51 W N 0.929 122.239 121.300 0.016 0.000 2.611 51 W HA 0.050 4.710 4.660 -0.000 0.000 0.251 51 W C 0.236 176.769 176.519 0.022 0.000 1.265 51 W CA 0.269 57.627 57.345 0.022 0.000 1.295 51 W CB -0.903 28.576 29.460 0.031 0.000 1.129 51 W HN -0.234 nan 8.180 nan 0.000 0.630 52 T N 2.817 117.044 114.554 -0.545 0.000 2.907 52 T HA -0.020 4.330 4.350 -0.000 0.000 0.298 52 T C 0.808 175.399 174.700 -0.182 0.000 1.017 52 T CA -0.009 61.806 62.100 -0.475 0.000 1.118 52 T CB 1.470 69.899 68.868 -0.732 0.000 0.948 52 T HN -0.123 nan 8.240 nan 0.000 0.531 53 D N 1.990 122.339 120.400 -0.085 0.000 2.097 53 D HA -0.081 4.559 4.640 -0.000 0.000 0.195 53 D C 2.203 178.450 176.300 -0.088 0.000 0.989 53 D CA 1.394 55.366 54.000 -0.046 0.000 0.827 53 D CB -0.309 40.487 40.800 -0.008 0.000 0.966 53 D HN 0.541 nan 8.370 nan 0.000 0.456 54 T N 0.605 115.078 114.554 -0.134 0.000 2.665 54 T HA -0.216 4.134 4.350 -0.000 0.000 0.268 54 T C 1.961 176.575 174.700 -0.144 0.000 1.035 54 T CA 1.898 63.911 62.100 -0.144 0.000 1.151 54 T CB -0.423 68.323 68.868 -0.204 0.000 0.862 54 T HN 0.219 nan 8.240 nan 0.000 0.438 55 A N 1.827 124.534 122.820 -0.187 0.000 1.858 55 A HA -0.007 4.313 4.320 -0.000 0.000 0.216 55 A C 1.631 179.154 177.584 -0.102 0.000 1.190 55 A CA 0.889 52.830 52.037 -0.160 0.000 0.617 55 A CB -0.419 18.454 19.000 -0.211 0.000 0.827 55 A HN 0.423 nan 8.150 nan 0.000 0.443 56 R N 0.000 120.448 120.500 -0.086 0.000 0.000 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 56 R CA 0.000 56.072 56.100 -0.046 0.000 0.000 56 R CB 0.000 30.286 30.300 -0.023 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000