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 1vq8_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 56.060 56.100 -0.067 0.000 0.921 4 R CB 0.000 30.233 30.300 -0.112 0.000 0.687 5 E N 0.743 120.917 120.200 -0.043 0.000 2.212 5 E HA 0.273 4.623 4.350 -0.000 0.000 0.270 5 E C -0.856 175.752 176.600 0.013 0.000 0.956 5 E CA -0.620 55.777 56.400 -0.006 0.000 0.825 5 E CB 2.041 31.734 29.700 -0.012 0.000 1.167 5 E HN 0.418 nan 8.360 nan 0.000 0.400 6 C N 3.341 122.675 119.300 0.056 0.000 2.555 6 C HA 0.079 4.539 4.460 -0.000 0.000 0.385 6 C C 0.940 175.966 174.990 0.060 0.000 1.296 6 C CA -0.531 58.544 59.018 0.095 0.000 1.757 6 C CB -0.870 26.972 27.740 0.170 0.000 2.445 6 C HN 0.684 nan 8.230 nan 0.000 0.571 7 D N 2.912 123.322 120.400 0.017 0.000 2.403 7 D HA -0.086 4.554 4.640 -0.000 0.000 0.227 7 D C 0.727 177.042 176.300 0.025 0.000 0.995 7 D CA 1.274 55.267 54.000 -0.012 0.000 0.928 7 D CB 0.122 40.894 40.800 -0.047 0.000 0.887 7 D HN 0.896 nan 8.370 nan 0.000 0.529 8 Y N -0.092 120.177 120.300 -0.052 0.000 2.808 8 Y HA -0.028 4.522 4.550 -0.000 0.000 0.244 8 Y C 2.367 178.271 175.900 0.006 0.000 1.033 8 Y CA 0.611 58.722 58.100 0.019 0.000 1.415 8 Y CB -0.346 38.225 38.460 0.185 0.000 1.420 8 Y HN 0.111 nan 8.280 nan 0.000 0.484 9 C N -0.159 119.219 119.300 0.129 0.000 2.563 9 C HA 0.588 5.048 4.460 -0.000 0.000 0.268 9 C C 1.973 176.942 174.990 -0.035 0.000 1.365 9 C CA 0.560 59.558 59.018 -0.035 0.000 1.754 9 C CB -0.247 27.602 27.740 0.183 0.000 1.932 9 C HN 0.974 nan 8.230 nan 0.000 0.536 10 G N 1.001 109.809 108.800 0.015 0.000 2.258 10 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.233 10 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.233 10 G C 0.418 175.338 174.900 0.033 0.000 1.006 10 G CA 0.908 46.010 45.100 0.002 0.000 0.620 10 G HN 1.223 nan 8.290 nan 0.000 0.511 11 T N 0.215 114.811 114.554 0.071 0.000 2.734 11 T HA 0.424 4.774 4.350 -0.000 0.000 0.314 11 T C 0.017 174.755 174.700 0.064 0.000 1.057 11 T CA 0.450 62.595 62.100 0.074 0.000 1.047 11 T CB 0.988 69.920 68.868 0.107 0.000 0.991 11 T HN 0.210 nan 8.240 nan 0.000 0.540 12 D N 0.642 121.073 120.400 0.052 0.000 2.345 12 D HA 0.272 4.912 4.640 -0.000 0.000 0.247 12 D C 0.137 176.470 176.300 0.054 0.000 1.108 12 D CA -0.108 53.916 54.000 0.040 0.000 0.894 12 D CB 0.830 41.648 40.800 0.029 0.000 1.203 12 D HN 0.506 nan 8.370 nan 0.000 0.430 13 I N 1.765 122.364 120.570 0.049 0.000 2.301 13 I HA -0.004 4.166 4.170 -0.000 0.000 0.292 13 I C 0.694 176.840 176.117 0.048 0.000 1.046 13 I CA -0.678 60.660 61.300 0.062 0.000 1.282 13 I CB 0.754 38.796 38.000 0.071 0.000 1.409 13 I HN 0.247 nan 8.210 nan 0.000 0.484 14 E N 10.775 131.005 120.200 0.050 0.000 2.694 14 E HA 0.007 4.357 4.350 -0.000 0.000 0.250 14 E C -2.137 174.487 176.600 0.038 0.000 0.963 14 E CA -0.936 55.487 56.400 0.040 0.000 0.949 14 E CB 0.350 30.074 29.700 0.039 0.000 0.911 14 E HN 0.227 nan 8.360 nan 0.000 0.500 15 P HA 0.067 nan 4.420 nan 0.000 0.267 15 P C 0.371 177.690 177.300 0.031 0.000 1.200 15 P CA 0.867 63.984 63.100 0.029 0.000 0.772 15 P CB 0.660 32.373 31.700 0.021 0.000 0.855 16 G N 0.681 109.502 108.800 0.035 0.000 2.212 16 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.255 16 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.255 16 G C -0.017 174.906 174.900 0.039 0.000 1.062 16 G CA 0.231 45.351 45.100 0.034 0.000 0.815 16 G HN 0.775 nan 8.290 nan 0.000 0.497 17 T N -1.506 113.079 114.554 0.050 0.000 2.762 17 T HA 0.891 5.241 4.350 -0.000 0.000 0.301 17 T C 0.632 175.379 174.700 0.078 0.000 1.299 17 T CA 0.891 63.024 62.100 0.056 0.000 1.005 17 T CB 1.568 70.468 68.868 0.053 0.000 1.377 17 T HN 2.163 nan 8.240 nan 0.000 0.504 18 G N 0.814 109.665 108.800 0.084 0.000 2.860 18 G HA2 0.038 3.998 3.960 -0.000 0.000 0.553 18 G HA3 0.038 3.998 3.960 -0.000 0.000 0.553 18 G C -0.587 174.385 174.900 0.120 0.000 1.439 18 G CA -0.252 44.918 45.100 0.117 0.000 0.879 18 G HN 0.919 nan 8.290 nan 0.000 0.545 19 T N 0.551 115.200 114.554 0.159 0.000 2.906 19 T HA 0.687 5.037 4.350 -0.000 0.000 0.295 19 T C 0.079 174.879 174.700 0.167 0.000 1.061 19 T CA -0.295 61.892 62.100 0.145 0.000 1.000 19 T CB 1.822 70.768 68.868 0.131 0.000 1.103 19 T HN 0.861 nan 8.240 nan 0.000 0.486 20 M N 3.330 122.974 119.600 0.073 0.000 2.125 20 M HA 0.563 5.043 4.480 -0.000 0.000 0.321 20 M C -1.791 174.531 176.300 0.036 0.000 0.983 20 M CA -0.896 54.353 55.300 -0.085 0.000 0.934 20 M CB 0.747 33.170 32.600 -0.295 0.000 1.542 20 M HN 0.654 nan 8.290 nan 0.000 0.424 21 F N 6.018 125.939 119.950 -0.049 0.000 2.410 21 F HA 0.515 5.042 4.527 -0.000 0.000 0.349 21 F C -1.146 174.550 175.800 -0.173 0.000 1.117 21 F CA -0.511 57.447 58.000 -0.069 0.000 1.104 21 F CB 0.989 40.006 39.000 0.028 0.000 1.122 21 F HN 0.275 nan 8.300 nan 0.000 0.483 22 V N 7.138 126.555 119.914 -0.828 0.000 2.334 22 V HA 0.169 4.289 4.120 -0.000 0.000 0.267 22 V C 0.491 176.026 176.094 -0.931 0.000 1.040 22 V CA -0.715 61.205 62.300 -0.634 0.000 0.866 22 V CB -0.111 31.502 31.823 -0.350 0.000 1.019 22 V HN 0.680 nan 8.190 nan 0.000 0.468 23 H N 3.190 121.936 119.070 -0.540 0.000 2.822 23 H HA 0.034 4.590 4.556 -0.000 0.000 0.373 23 H C 1.238 176.455 175.328 -0.185 0.000 1.223 23 H CA 0.369 56.244 56.048 -0.289 0.000 1.436 23 H CB 1.298 31.054 29.762 -0.009 0.000 1.439 23 H HN 0.550 nan 8.280 nan 0.000 0.618 24 K N 0.739 121.178 120.400 0.065 0.000 2.063 24 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 24 K C 0.964 177.579 176.600 0.024 0.000 1.048 24 K CA 2.039 58.344 56.287 0.030 0.000 0.928 24 K CB -0.037 32.503 32.500 0.067 0.000 0.713 24 K HN 0.628 nan 8.250 nan 0.000 0.442 25 D N -1.609 118.819 120.400 0.047 0.000 2.349 25 D HA 0.021 4.661 4.640 -0.000 0.000 0.224 25 D C 1.048 177.355 176.300 0.012 0.000 1.029 25 D CA 0.883 54.897 54.000 0.023 0.000 0.879 25 D CB 0.299 41.109 40.800 0.017 0.000 0.906 25 D HN 0.453 nan 8.370 nan 0.000 0.528 26 G N -0.590 108.217 108.800 0.010 0.000 2.176 26 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.232 26 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.232 26 G C 0.613 175.521 174.900 0.014 0.000 0.986 26 G CA 0.201 45.298 45.100 -0.005 0.000 0.643 26 G HN 0.785 nan 8.290 nan 0.000 0.522 27 A N -0.517 122.332 122.820 0.049 0.000 2.387 27 A HA 0.688 5.008 4.320 -0.000 0.000 0.251 27 A C 0.576 178.250 177.584 0.150 0.000 1.113 27 A CA 1.476 53.552 52.037 0.064 0.000 0.794 27 A CB 0.409 19.386 19.000 -0.039 0.000 1.069 27 A HN 0.978 nan 8.150 nan 0.000 0.506 28 T N 0.550 115.201 114.554 0.161 0.000 2.991 28 T HA 0.526 4.876 4.350 -0.000 0.000 0.303 28 T C -0.954 173.817 174.700 0.119 0.000 1.015 28 T CA -0.217 61.945 62.100 0.102 0.000 1.007 28 T CB 1.402 70.277 68.868 0.012 0.000 1.034 28 T HN 0.626 nan 8.240 nan 0.000 0.446 29 T N 3.355 117.952 114.554 0.072 0.000 2.791 29 T HA 0.380 4.730 4.350 -0.000 0.000 0.288 29 T C -0.722 173.810 174.700 -0.280 0.000 0.999 29 T CA -0.618 61.449 62.100 -0.055 0.000 0.952 29 T CB 0.374 69.232 68.868 -0.018 0.000 0.938 29 T HN 0.480 nan 8.240 nan 0.000 0.444 30 H N 2.123 121.075 119.070 -0.196 0.000 2.652 30 H HA 0.449 5.005 4.556 -0.000 0.000 0.298 30 H C -0.652 174.567 175.328 -0.181 0.000 1.076 30 H CA -0.284 55.705 56.048 -0.098 0.000 1.360 30 H CB 0.178 29.926 29.762 -0.023 0.000 1.421 30 H HN 0.477 nan 8.280 nan 0.000 0.464 31 F N 1.241 121.287 119.950 0.160 0.000 2.450 31 F HA 0.163 4.690 4.527 -0.000 0.000 0.332 31 F C 1.260 177.128 175.800 0.113 0.000 1.093 31 F CA -0.834 57.238 58.000 0.121 0.000 1.003 31 F CB 1.153 40.178 39.000 0.041 0.000 1.151 31 F HN 0.697 nan 8.300 nan 0.000 0.474 32 C N -0.912 118.577 119.300 0.316 0.000 2.533 32 C HA 0.404 4.864 4.460 -0.000 0.000 0.272 32 C C 0.684 175.773 174.990 0.164 0.000 1.371 32 C CA 0.325 59.467 59.018 0.208 0.000 1.758 32 C CB -1.533 26.317 27.740 0.182 0.000 1.972 32 C HN 0.738 nan 8.230 nan 0.000 0.522 33 S N -0.252 115.549 115.700 0.167 0.000 2.636 33 S HA 0.472 4.942 4.470 -0.000 0.000 0.268 33 S C 0.428 175.022 174.600 -0.010 0.000 1.159 33 S CA 0.358 58.602 58.200 0.073 0.000 0.815 33 S CB 0.867 64.105 63.200 0.064 0.000 1.130 33 S HN 0.697 nan 8.310 nan 0.000 0.471 34 S N 0.820 116.485 115.700 -0.058 0.000 2.383 34 S HA -0.111 4.359 4.470 -0.000 0.000 0.227 34 S C 1.699 176.211 174.600 -0.147 0.000 1.026 34 S CA 1.118 59.239 58.200 -0.132 0.000 0.981 34 S CB -0.750 62.389 63.200 -0.102 0.000 0.818 34 S HN 0.792 nan 8.310 nan 0.000 0.472 35 K N 0.685 121.035 120.400 -0.083 0.000 2.044 35 K HA -0.168 4.152 4.320 -0.000 0.000 0.210 35 K C 2.151 178.735 176.600 -0.027 0.000 1.049 35 K CA 1.944 58.192 56.287 -0.065 0.000 0.927 35 K CB -0.654 31.796 32.500 -0.082 0.000 0.713 35 K HN 0.508 nan 8.250 nan 0.000 0.443 36 C N 1.039 120.351 119.300 0.020 0.000 2.462 36 C HA -0.049 4.411 4.460 -0.000 0.000 0.278 36 C C 2.374 177.039 174.990 -0.542 0.000 1.253 36 C CA 0.888 59.866 59.018 -0.066 0.000 1.713 36 C CB -0.817 27.081 27.740 0.263 0.000 2.049 36 C HN 0.595 nan 8.230 nan 0.000 0.477 37 E N 0.987 120.768 120.200 -0.698 0.000 2.070 37 E HA -0.219 4.131 4.350 -0.000 0.000 0.197 37 E C 1.845 178.061 176.600 -0.641 0.000 1.004 37 E CA 1.351 57.046 56.400 -1.175 0.000 0.805 37 E CB -0.276 28.810 29.700 -1.023 0.000 0.744 37 E HN 0.595 nan 8.360 nan 0.000 0.451 38 N N 0.732 119.198 118.700 -0.391 0.000 2.223 38 N HA -0.124 4.616 4.740 -0.000 0.000 0.185 38 N C 1.417 176.828 175.510 -0.164 0.000 1.016 38 N CA 1.057 53.965 53.050 -0.238 0.000 0.863 38 N CB -0.325 38.069 38.487 -0.156 0.000 0.983 38 N HN 0.165 nan 8.380 nan 0.000 0.429 39 N N 0.829 119.443 118.700 -0.145 0.000 2.216 39 N HA 0.022 4.762 4.740 -0.000 0.000 0.183 39 N C 1.739 177.228 175.510 -0.034 0.000 1.017 39 N CA 1.072 54.123 53.050 0.002 0.000 0.861 39 N CB -0.215 38.403 38.487 0.218 0.000 0.986 39 N HN 0.197 nan 8.380 nan 0.000 0.428 40 A N 0.904 123.561 122.820 -0.272 0.000 1.902 40 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 40 A C 1.585 179.136 177.584 -0.055 0.000 1.181 40 A CA 1.675 53.650 52.037 -0.103 0.000 0.623 40 A CB -0.551 18.351 19.000 -0.163 0.000 0.818 40 A HN 0.122 nan 8.150 nan 0.000 0.443 41 D N -0.056 120.248 120.400 -0.161 0.000 2.221 41 D HA -0.096 4.544 4.640 -0.000 0.000 0.204 41 D C 1.610 177.875 176.300 -0.057 0.000 0.982 41 D CA 0.819 54.741 54.000 -0.130 0.000 0.857 41 D CB -0.262 40.427 40.800 -0.185 0.000 0.934 41 D HN 0.471 nan 8.370 nan 0.000 0.475 42 L N -0.865 120.338 121.223 -0.032 0.000 2.552 42 L HA 0.121 4.461 4.340 -0.000 0.000 0.227 42 L C 1.517 178.404 176.870 0.029 0.000 1.146 42 L CA 0.489 55.330 54.840 0.002 0.000 0.858 42 L CB -0.152 41.918 42.059 0.018 0.000 0.969 42 L HN 0.138 nan 8.230 nan 0.000 0.451 43 G N 0.546 109.373 108.800 0.045 0.000 2.132 43 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.234 43 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.234 43 G C 0.246 175.199 174.900 0.088 0.000 0.989 43 G CA -0.265 44.874 45.100 0.065 0.000 0.676 43 G HN 0.344 nan 8.290 nan 0.000 0.522 44 R N 0.439 121.013 120.500 0.122 0.000 2.441 44 R HA 0.506 4.846 4.340 -0.000 0.000 0.284 44 R C 0.031 176.433 176.300 0.171 0.000 1.070 44 R CA -0.246 55.935 56.100 0.135 0.000 1.047 44 R CB 0.809 31.210 30.300 0.167 0.000 1.016 44 R HN 0.429 nan 8.270 nan 0.000 0.477 45 E N 1.191 121.429 120.200 0.063 0.000 2.156 45 E HA 0.165 4.515 4.350 -0.000 0.000 0.279 45 E C 0.384 176.875 176.600 -0.181 0.000 0.965 45 E CA -0.354 56.032 56.400 -0.022 0.000 0.789 45 E CB 1.708 31.388 29.700 -0.033 0.000 1.098 45 E HN 0.720 nan 8.360 nan 0.000 0.397 46 A N 4.302 126.847 122.820 -0.457 0.000 1.997 46 A HA -0.277 4.043 4.320 -0.000 0.000 0.221 46 A C 1.793 179.120 177.584 -0.428 0.000 1.172 46 A CA 1.508 53.133 52.037 -0.687 0.000 0.645 46 A CB -0.320 18.069 19.000 -1.018 0.000 0.813 46 A HN 0.596 nan 8.150 nan 0.000 0.454 47 R N -0.363 119.967 120.500 -0.283 0.000 2.235 47 R HA -0.011 4.329 4.340 -0.000 0.000 0.213 47 R C 0.562 176.761 176.300 -0.168 0.000 1.059 47 R CA 1.028 57.007 56.100 -0.203 0.000 0.997 47 R CB -0.263 29.953 30.300 -0.140 0.000 0.884 47 R HN 0.533 nan 8.270 nan 0.000 0.462 48 N N 0.581 119.187 118.700 -0.157 0.000 2.280 48 N HA 0.079 4.819 4.740 -0.000 0.000 0.192 48 N C -0.132 175.306 175.510 -0.120 0.000 1.109 48 N CA 0.356 53.342 53.050 -0.106 0.000 0.855 48 N CB 0.689 39.140 38.487 -0.060 0.000 0.974 48 N HN 0.142 nan 8.380 nan 0.000 0.482 49 L N 1.252 122.338 121.223 -0.228 0.000 2.295 49 L HA 0.253 4.593 4.340 -0.000 0.000 0.281 49 L C 1.304 177.941 176.870 -0.388 0.000 1.018 49 L CA -0.309 54.344 54.840 -0.313 0.000 0.841 49 L CB 1.589 43.319 42.059 -0.548 0.000 1.218 49 L HN -0.098 nan 8.230 nan 0.000 0.424 50 E N 3.544 123.647 120.200 -0.161 0.000 2.147 50 E HA -0.236 4.114 4.350 -0.000 0.000 0.199 50 E C 1.473 178.045 176.600 -0.047 0.000 1.005 50 E CA 2.068 58.423 56.400 -0.075 0.000 0.810 50 E CB 0.025 29.744 29.700 0.032 0.000 0.736 50 E HN 0.798 nan 8.360 nan 0.000 0.460 51 W N 0.985 122.294 121.300 0.016 0.000 2.825 51 W HA 0.082 4.742 4.660 -0.000 0.000 0.243 51 W C 0.005 176.537 176.519 0.022 0.000 1.293 51 W CA 0.204 57.562 57.345 0.021 0.000 1.403 51 W CB -0.720 28.759 29.460 0.031 0.000 1.134 51 W HN -0.254 nan 8.180 nan 0.000 0.666 52 T N 2.873 117.134 114.554 -0.487 0.000 2.897 52 T HA -0.003 4.347 4.350 -0.000 0.000 0.294 52 T C 0.854 175.453 174.700 -0.168 0.000 1.004 52 T CA -0.163 61.675 62.100 -0.438 0.000 1.106 52 T CB 1.628 70.076 68.868 -0.701 0.000 0.949 52 T HN -0.127 nan 8.240 nan 0.000 0.520 53 D N 2.232 122.589 120.400 -0.071 0.000 2.104 53 D HA -0.102 4.538 4.640 -0.000 0.000 0.194 53 D C 2.182 178.431 176.300 -0.085 0.000 0.994 53 D CA 1.488 55.465 54.000 -0.039 0.000 0.830 53 D CB -0.369 40.428 40.800 -0.005 0.000 0.959 53 D HN 0.548 nan 8.370 nan 0.000 0.452 54 T N 0.972 115.448 114.554 -0.130 0.000 2.597 54 T HA -0.261 4.089 4.350 -0.000 0.000 0.267 54 T C 1.975 176.589 174.700 -0.144 0.000 1.053 54 T CA 2.278 64.290 62.100 -0.146 0.000 1.165 54 T CB -0.612 68.127 68.868 -0.214 0.000 0.863 54 T HN 0.250 nan 8.240 nan 0.000 0.427 55 A N 2.212 124.917 122.820 -0.191 0.000 1.859 55 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 55 A C 1.639 179.162 177.584 -0.100 0.000 1.198 55 A CA 1.237 53.178 52.037 -0.160 0.000 0.629 55 A CB -0.566 18.310 19.000 -0.207 0.000 0.830 55 A HN 0.475 nan 8.150 nan 0.000 0.446 56 R N 0.000 120.450 120.500 -0.084 0.000 0.000 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 56 R CA 0.000 56.074 56.100 -0.044 0.000 0.000 56 R CB 0.000 30.288 30.300 -0.020 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000