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 1deb_1_A DATA FIRST_RESID 2 DATA SEQUENCE AAASYDQLLK QVEALKMENS NLRQELEDNS NHLTKLETEA SNMKEVLKQL DATA SEQUENCE QGSI 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.587 177.584 0.006 0.000 1.274 2 A CA 0.000 52.040 52.037 0.006 0.000 0.836 2 A CB 0.000 19.004 19.000 0.007 0.000 0.831 3 A N 0.315 123.140 122.820 0.008 0.000 2.407 3 A HA 0.682 5.002 4.320 -0.000 0.000 0.248 3 A C 0.895 178.485 177.584 0.010 0.000 1.082 3 A CA 0.434 52.475 52.037 0.007 0.000 0.785 3 A CB -0.237 18.769 19.000 0.010 0.000 1.020 3 A HN 2.544 nan 8.150 nan 0.000 0.489 4 A N 2.084 124.907 122.820 0.004 0.000 2.507 4 A HA 0.461 4.781 4.320 -0.000 0.000 0.235 4 A C 1.132 178.726 177.584 0.017 0.000 1.070 4 A CA 0.407 52.446 52.037 0.003 0.000 0.768 4 A CB -0.432 18.561 19.000 -0.011 0.000 1.011 4 A HN 1.959 nan 8.150 nan 0.000 0.502 5 S N 0.730 116.446 115.700 0.027 0.000 2.641 5 S HA 0.178 4.648 4.470 -0.000 0.000 0.261 5 S C 0.831 175.477 174.600 0.077 0.000 1.257 5 S CA 0.527 58.763 58.200 0.060 0.000 0.983 5 S CB -0.021 63.217 63.200 0.062 0.000 0.990 5 S HN 0.815 nan 8.310 nan 0.000 0.572 6 Y N 0.642 120.942 120.300 0.000 0.000 2.242 6 Y HA -0.104 4.446 4.550 0.000 0.000 0.291 6 Y C 1.862 177.762 175.900 0.000 0.000 1.137 6 Y CA 2.128 60.228 58.100 0.000 0.000 1.181 6 Y CB -0.313 38.147 38.460 0.000 0.000 0.989 6 Y HN 0.682 nan 8.280 nan 0.000 0.527 7 D N -0.363 120.128 120.400 0.152 0.000 2.183 7 D HA -0.150 4.490 4.640 -0.000 0.000 0.203 7 D C 1.863 178.160 176.300 -0.006 0.000 0.969 7 D CA 1.200 55.246 54.000 0.077 0.000 0.842 7 D CB -0.122 40.735 40.800 0.096 0.000 0.957 7 D HN 0.570 nan 8.370 nan 0.000 0.484 8 Q N 0.292 120.087 119.800 -0.007 0.000 2.119 8 Q HA -0.011 4.329 4.340 -0.000 0.000 0.201 8 Q C 2.493 178.460 176.000 -0.056 0.000 0.972 8 Q CA 0.564 56.354 55.803 -0.022 0.000 0.847 8 Q CB 0.088 28.821 28.738 -0.008 0.000 0.903 8 Q HN 0.279 nan 8.270 nan 0.000 0.433 9 L N 0.170 121.335 121.223 -0.097 0.000 2.056 9 L HA -0.183 4.157 4.340 -0.000 0.000 0.207 9 L C 2.335 179.112 176.870 -0.156 0.000 1.078 9 L CA 0.552 55.312 54.840 -0.134 0.000 0.749 9 L CB -0.386 41.556 42.059 -0.195 0.000 0.901 9 L HN 0.291 nan 8.230 nan 0.000 0.433 10 L N 0.202 121.301 121.223 -0.207 0.000 2.079 10 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 10 L C 2.456 179.276 176.870 -0.084 0.000 1.081 10 L CA 1.856 56.597 54.840 -0.166 0.000 0.752 10 L CB -0.509 41.465 42.059 -0.140 0.000 0.896 10 L HN 0.102 nan 8.230 nan 0.000 0.433 11 K N -1.115 119.249 120.400 -0.060 0.000 2.097 11 K HA -0.166 4.154 4.320 -0.000 0.000 0.205 11 K C 2.104 178.682 176.600 -0.037 0.000 1.050 11 K CA 1.564 57.830 56.287 -0.036 0.000 0.938 11 K CB -0.150 32.337 32.500 -0.023 0.000 0.718 11 K HN 0.522 nan 8.250 nan 0.000 0.442 12 Q N 0.324 120.096 119.800 -0.046 0.000 2.050 12 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 12 Q C 2.184 178.160 176.000 -0.040 0.000 0.980 12 Q CA 1.328 57.108 55.803 -0.039 0.000 0.840 12 Q CB -0.063 28.650 28.738 -0.043 0.000 0.898 12 Q HN 0.097 nan 8.270 nan 0.000 0.424 13 V N 1.353 121.234 119.914 -0.054 0.000 2.343 13 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 13 V C 1.912 177.986 176.094 -0.034 0.000 1.051 13 V CA 1.996 64.267 62.300 -0.048 0.000 1.036 13 V CB -0.511 31.272 31.823 -0.066 0.000 0.654 13 V HN 0.369 nan 8.190 nan 0.000 0.451 14 E N 0.221 120.401 120.200 -0.033 0.000 2.085 14 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 14 E C 2.291 178.881 176.600 -0.017 0.000 0.994 14 E CA 1.435 57.822 56.400 -0.022 0.000 0.801 14 E CB -0.346 29.343 29.700 -0.018 0.000 0.743 14 E HN 0.614 nan 8.360 nan 0.000 0.453 15 A N 0.779 123.588 122.820 -0.018 0.000 1.929 15 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 15 A C 2.145 179.720 177.584 -0.014 0.000 1.176 15 A CA 0.742 52.770 52.037 -0.014 0.000 0.628 15 A CB -0.427 18.564 19.000 -0.014 0.000 0.816 15 A HN 0.112 nan 8.150 nan 0.000 0.444 16 L N -0.612 120.600 121.223 -0.017 0.000 2.056 16 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 16 L C 2.558 179.420 176.870 -0.013 0.000 1.078 16 L CA 1.582 56.412 54.840 -0.016 0.000 0.749 16 L CB -0.368 41.679 42.059 -0.019 0.000 0.901 16 L HN 0.339 nan 8.230 nan 0.000 0.433 17 K N -0.661 119.731 120.400 -0.014 0.000 2.097 17 K HA -0.201 4.119 4.320 -0.000 0.000 0.206 17 K C 2.125 178.720 176.600 -0.009 0.000 1.049 17 K CA 1.256 57.536 56.287 -0.011 0.000 0.933 17 K CB -0.156 32.337 32.500 -0.012 0.000 0.717 17 K HN 0.222 nan 8.250 nan 0.000 0.442 18 M N 1.408 121.003 119.600 -0.009 0.000 2.156 18 M HA -0.162 4.318 4.480 -0.000 0.000 0.264 18 M C 1.990 178.286 176.300 -0.006 0.000 1.067 18 M CA 1.718 57.014 55.300 -0.007 0.000 1.131 18 M CB -0.292 32.304 32.600 -0.007 0.000 1.368 18 M HN 0.135 nan 8.290 nan 0.000 0.416 19 E N 0.317 120.513 120.200 -0.007 0.000 2.058 19 E HA -0.267 4.082 4.350 -0.000 0.000 0.194 19 E C 1.875 178.472 176.600 -0.006 0.000 0.997 19 E CA 1.621 58.017 56.400 -0.006 0.000 0.801 19 E CB -0.343 29.353 29.700 -0.007 0.000 0.746 19 E HN 0.586 nan 8.360 nan 0.000 0.450 20 N N 0.047 118.743 118.700 -0.006 0.000 2.104 20 N HA -0.144 4.596 4.740 -0.000 0.000 0.190 20 N C 1.777 177.285 175.510 -0.004 0.000 1.024 20 N CA 1.692 54.739 53.050 -0.005 0.000 0.853 20 N CB -0.084 38.400 38.487 -0.006 0.000 1.008 20 N HN 0.072 nan 8.380 nan 0.000 0.424 21 S N 0.810 116.508 115.700 -0.004 0.000 2.383 21 S HA -0.027 4.443 4.470 -0.000 0.000 0.227 21 S C 1.581 176.180 174.600 -0.003 0.000 1.026 21 S CA 0.755 58.953 58.200 -0.003 0.000 0.981 21 S CB -0.237 62.961 63.200 -0.003 0.000 0.818 21 S HN 0.431 nan 8.310 nan 0.000 0.472 22 N N 1.586 120.284 118.700 -0.003 0.000 2.171 22 N HA 0.112 4.852 4.740 -0.000 0.000 0.184 22 N C 1.603 177.111 175.510 -0.002 0.000 1.021 22 N CA 0.701 53.749 53.050 -0.003 0.000 0.854 22 N CB -0.526 37.958 38.487 -0.004 0.000 0.994 22 N HN 0.299 nan 8.380 nan 0.000 0.426 23 L N 0.545 121.767 121.223 -0.002 0.000 2.042 23 L HA -0.137 4.202 4.340 -0.000 0.000 0.210 23 L C 2.324 179.194 176.870 0.001 0.000 1.076 23 L CA 1.203 56.042 54.840 -0.001 0.000 0.749 23 L CB -0.254 41.805 42.059 -0.001 0.000 0.893 23 L HN 0.139 nan 8.230 nan 0.000 0.432 24 R N -0.692 119.808 120.500 0.000 0.000 2.081 24 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 24 R C 2.412 178.714 176.300 0.003 0.000 1.131 24 R CA 1.096 57.197 56.100 0.002 0.000 0.960 24 R CB -0.244 30.056 30.300 0.001 0.000 0.856 24 R HN 0.383 nan 8.270 nan 0.000 0.436 25 Q N 0.720 120.520 119.800 0.001 0.000 2.084 25 Q HA -0.190 4.149 4.340 -0.000 0.000 0.202 25 Q C 1.904 177.905 176.000 0.002 0.000 0.978 25 Q CA 1.596 57.399 55.803 0.001 0.000 0.844 25 Q CB -0.070 28.667 28.738 -0.002 0.000 0.898 25 Q HN 0.515 nan 8.270 nan 0.000 0.426 26 E N 0.390 120.591 120.200 0.002 0.000 2.051 26 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 26 E C 2.049 178.655 176.600 0.010 0.000 0.991 26 E CA 0.782 57.184 56.400 0.003 0.000 0.799 26 E CB -0.157 29.544 29.700 0.002 0.000 0.748 26 E HN 0.098 nan 8.360 nan 0.000 0.449 27 L N 1.630 122.859 121.223 0.010 0.000 2.046 27 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 27 L C 2.211 179.091 176.870 0.017 0.000 1.077 27 L CA 1.849 56.697 54.840 0.014 0.000 0.747 27 L CB -0.278 41.787 42.059 0.010 0.000 0.896 27 L HN 0.085 nan 8.230 nan 0.000 0.432 28 E N -0.967 119.241 120.200 0.013 0.000 2.051 28 E HA -0.276 4.074 4.350 -0.000 0.000 0.192 28 E C 1.841 178.454 176.600 0.022 0.000 0.991 28 E CA 1.331 57.739 56.400 0.015 0.000 0.799 28 E CB -0.129 29.577 29.700 0.009 0.000 0.748 28 E HN 0.586 nan 8.360 nan 0.000 0.449 29 D N 0.365 120.776 120.400 0.019 0.000 2.078 29 D HA -0.165 4.475 4.640 -0.000 0.000 0.193 29 D C 1.649 177.981 176.300 0.053 0.000 0.990 29 D CA 1.178 55.190 54.000 0.020 0.000 0.827 29 D CB -0.300 40.500 40.800 0.000 0.000 0.975 29 D HN 0.103 nan 8.370 nan 0.000 0.451 30 N N -0.035 118.698 118.700 0.057 0.000 2.244 30 N HA -0.071 4.669 4.740 -0.000 0.000 0.183 30 N C 1.961 177.526 175.510 0.091 0.000 1.016 30 N CA 0.671 53.780 53.050 0.099 0.000 0.866 30 N CB -0.356 38.172 38.487 0.069 0.000 0.980 30 N HN 0.083 nan 8.380 nan 0.000 0.430 31 S N 0.816 116.548 115.700 0.053 0.000 2.368 31 S HA -0.116 4.353 4.470 -0.000 0.000 0.224 31 S C 1.753 176.378 174.600 0.041 0.000 1.029 31 S CA 1.026 59.246 58.200 0.035 0.000 0.988 31 S CB -0.385 62.828 63.200 0.022 0.000 0.838 31 S HN 0.457 nan 8.310 nan 0.000 0.462 32 N N 1.110 119.842 118.700 0.054 0.000 2.166 32 N HA -0.188 4.551 4.740 -0.000 0.000 0.186 32 N C 1.622 177.188 175.510 0.094 0.000 1.019 32 N CA 1.537 54.621 53.050 0.057 0.000 0.856 32 N CB -0.344 38.173 38.487 0.050 0.000 0.993 32 N HN 0.444 nan 8.380 nan 0.000 0.426 33 H N -0.219 118.851 119.070 -0.001 0.000 2.387 33 H HA -0.023 4.532 4.556 -0.000 0.000 0.299 33 H C 1.937 177.264 175.328 -0.001 0.000 1.090 33 H CA 1.529 57.577 56.048 -0.001 0.000 1.332 33 H CB -0.546 29.216 29.762 -0.001 0.000 1.386 33 H HN 0.311 nan 8.280 nan 0.000 0.516 34 L N -0.341 120.834 121.223 -0.081 0.000 2.017 34 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 34 L C 2.297 179.110 176.870 -0.096 0.000 1.073 34 L CA 2.247 57.007 54.840 -0.135 0.000 0.745 34 L CB -0.939 41.086 42.059 -0.058 0.000 0.894 34 L HN 0.258 nan 8.230 nan 0.000 0.432 35 T N -0.252 114.278 114.554 -0.040 0.000 2.720 35 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 35 T C 1.872 176.557 174.700 -0.025 0.000 1.037 35 T CA 1.426 63.512 62.100 -0.024 0.000 1.144 35 T CB -0.156 68.710 68.868 -0.003 0.000 0.864 35 T HN 0.219 nan 8.240 nan 0.000 0.444 36 K N 0.997 121.388 120.400 -0.014 0.000 2.211 36 K HA 0.146 4.466 4.320 -0.000 0.000 0.203 36 K C 2.220 178.800 176.600 -0.034 0.000 1.050 36 K CA 0.636 56.923 56.287 0.000 0.000 0.945 36 K CB -0.555 31.978 32.500 0.054 0.000 0.732 36 K HN 0.378 nan 8.250 nan 0.000 0.451 37 L N 0.728 121.889 121.223 -0.104 0.000 2.056 37 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 37 L C 2.169 178.997 176.870 -0.070 0.000 1.078 37 L CA 1.231 56.000 54.840 -0.119 0.000 0.749 37 L CB -0.316 41.608 42.059 -0.225 0.000 0.901 37 L HN 0.212 nan 8.230 nan 0.000 0.433 38 E N -0.538 119.624 120.200 -0.063 0.000 2.072 38 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 38 E C 2.085 178.669 176.600 -0.026 0.000 0.985 38 E CA 1.667 58.043 56.400 -0.041 0.000 0.801 38 E CB -0.122 29.556 29.700 -0.036 0.000 0.750 38 E HN 0.391 nan 8.360 nan 0.000 0.452 39 T N 1.197 115.738 114.554 -0.022 0.000 2.684 39 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 39 T C 1.648 176.342 174.700 -0.010 0.000 1.036 39 T CA 1.523 63.616 62.100 -0.012 0.000 1.148 39 T CB -0.234 68.630 68.868 -0.006 0.000 0.863 39 T HN 0.209 nan 8.240 nan 0.000 0.436 40 E N 0.967 121.160 120.200 -0.012 0.000 2.077 40 E HA -0.063 4.287 4.350 -0.000 0.000 0.193 40 E C 2.510 179.104 176.600 -0.010 0.000 0.989 40 E CA 1.038 57.433 56.400 -0.008 0.000 0.800 40 E CB -0.242 29.454 29.700 -0.006 0.000 0.746 40 E HN 0.478 nan 8.360 nan 0.000 0.452 41 A N 0.770 123.581 122.820 -0.016 0.000 1.902 41 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 41 A C 2.321 179.898 177.584 -0.011 0.000 1.181 41 A CA 1.716 53.744 52.037 -0.015 0.000 0.623 41 A CB -0.445 18.543 19.000 -0.020 0.000 0.818 41 A HN 0.145 nan 8.150 nan 0.000 0.443 42 S N 0.720 116.413 115.700 -0.011 0.000 2.383 42 S HA -0.137 4.332 4.470 -0.000 0.000 0.227 42 S C 1.820 176.417 174.600 -0.006 0.000 1.026 42 S CA 1.213 59.408 58.200 -0.008 0.000 0.981 42 S CB -0.447 62.748 63.200 -0.009 0.000 0.818 42 S HN 0.651 nan 8.310 nan 0.000 0.472 43 N N 1.346 120.043 118.700 -0.005 0.000 2.166 43 N HA -0.057 4.682 4.740 -0.000 0.000 0.186 43 N C 1.616 177.124 175.510 -0.003 0.000 1.019 43 N CA 1.006 54.054 53.050 -0.003 0.000 0.856 43 N CB -0.439 38.047 38.487 -0.002 0.000 0.993 43 N HN 0.333 nan 8.380 nan 0.000 0.426 44 M N 1.556 121.154 119.600 -0.003 0.000 2.086 44 M HA -0.102 4.378 4.480 -0.000 0.000 0.261 44 M C 1.942 178.240 176.300 -0.003 0.000 1.067 44 M CA 1.637 56.935 55.300 -0.003 0.000 1.116 44 M CB -0.277 32.321 32.600 -0.004 0.000 1.348 44 M HN -0.027 nan 8.290 nan 0.000 0.407 45 K N -0.364 120.033 120.400 -0.004 0.000 2.063 45 K HA -0.234 4.086 4.320 -0.000 0.000 0.208 45 K C 2.144 178.742 176.600 -0.003 0.000 1.048 45 K CA 1.916 58.200 56.287 -0.004 0.000 0.928 45 K CB -0.355 32.142 32.500 -0.005 0.000 0.713 45 K HN 0.549 nan 8.250 nan 0.000 0.442 46 E N 0.096 120.295 120.200 -0.003 0.000 2.072 46 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 46 E C 1.897 178.496 176.600 -0.002 0.000 0.985 46 E CA 1.106 57.505 56.400 -0.002 0.000 0.801 46 E CB 0.101 29.800 29.700 -0.002 0.000 0.750 46 E HN 0.225 nan 8.360 nan 0.000 0.452 47 V N 0.939 120.852 119.914 -0.002 0.000 2.809 47 V HA -0.146 3.974 4.120 -0.000 0.000 0.256 47 V C 2.146 178.239 176.094 -0.001 0.000 1.080 47 V CA 0.829 63.129 62.300 -0.001 0.000 1.102 47 V CB -0.158 31.664 31.823 -0.001 0.000 0.705 47 V HN 0.246 nan 8.190 nan 0.000 0.475 48 L N -0.488 120.734 121.223 -0.001 0.000 2.056 48 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 48 L C 2.632 179.501 176.870 -0.001 0.000 1.078 48 L CA 1.819 56.658 54.840 -0.001 0.000 0.749 48 L CB -0.581 41.477 42.059 -0.002 0.000 0.901 48 L HN 0.262 nan 8.230 nan 0.000 0.433 49 K N 0.309 120.708 120.400 -0.002 0.000 1.978 49 K HA -0.258 4.062 4.320 -0.000 0.000 0.214 49 K C 2.031 178.630 176.600 -0.001 0.000 1.049 49 K CA 2.037 58.323 56.287 -0.001 0.000 0.939 49 K CB -0.351 32.148 32.500 -0.002 0.000 0.721 49 K HN 0.438 nan 8.250 nan 0.000 0.441 50 Q N 0.842 120.642 119.800 -0.001 0.000 2.443 50 Q HA -0.141 4.199 4.340 -0.000 0.000 0.213 50 Q C 1.746 177.746 176.000 -0.001 0.000 0.982 50 Q CA 1.197 57.000 55.803 -0.001 0.000 0.894 50 Q CB -0.205 28.532 28.738 -0.001 0.000 0.947 50 Q HN 0.322 nan 8.270 nan 0.000 0.480 51 L N -0.037 121.185 121.223 -0.001 0.000 2.202 51 L HA -0.058 4.282 4.340 -0.000 0.000 0.205 51 L C 2.419 179.289 176.870 -0.001 0.000 1.083 51 L CA 0.361 55.201 54.840 -0.001 0.000 0.790 51 L CB -0.165 41.894 42.059 -0.000 0.000 0.942 51 L HN 0.184 nan 8.230 nan 0.000 0.452 52 Q N 0.175 119.975 119.800 -0.001 0.000 2.224 52 Q HA -0.079 4.261 4.340 -0.000 0.000 0.203 52 Q C 2.138 178.137 176.000 -0.001 0.000 0.970 52 Q CA 1.322 57.124 55.803 -0.001 0.000 0.865 52 Q CB -0.739 27.998 28.738 -0.001 0.000 0.922 52 Q HN 0.516 nan 8.270 nan 0.000 0.445 53 G N 0.645 109.445 108.800 -0.001 0.000 2.628 53 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.217 53 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.217 53 G C 1.028 175.927 174.900 -0.001 0.000 1.240 53 G CA 2.446 47.546 45.100 -0.001 0.000 0.792 53 G HN 0.463 nan 8.290 nan 0.000 0.593 54 S N -2.876 112.824 115.700 -0.000 0.000 1.289 54 S HA -0.147 4.323 4.470 -0.000 0.000 0.253 54 S C 0.567 175.167 174.600 -0.000 0.000 0.595 54 S CA 1.526 59.726 58.200 -0.000 0.000 1.069 54 S CB -1.776 61.424 63.200 -0.000 0.000 0.855 54 S HN 1.850 nan 8.310 nan 0.000 0.490 55 I N 0.000 120.570 120.570 -0.000 0.000 2.984 55 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 55 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 55 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 55 I HN 0.000 nan 8.210 nan 0.000 0.494