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 1xhm_1_B DATA FIRST_RESID 7 DATA SEQUENCE ASIAQARKLV EQLKMEANID RIKVSKAAAD LMAYCEAHAK EDPLLT 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.583 177.584 -0.001 0.000 1.274 7 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 7 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 8 S N 0.792 116.491 115.700 -0.001 0.000 2.743 8 S HA 0.296 4.771 4.470 0.008 0.000 0.230 8 S C 1.090 175.689 174.600 -0.001 0.000 0.950 8 S CA 0.523 58.723 58.200 -0.001 0.000 0.976 8 S CB -0.677 62.523 63.200 -0.001 0.000 0.779 8 S HN 0.457 nan 8.310 nan 0.000 0.487 9 I N 1.214 121.784 120.570 -0.001 0.000 2.756 9 I HA -0.133 4.042 4.170 0.008 0.000 0.262 9 I C 2.761 178.877 176.117 -0.001 0.000 1.225 9 I CA 0.750 62.050 61.300 -0.001 0.000 1.472 9 I CB -0.536 37.464 38.000 -0.001 0.000 1.094 9 I HN 0.472 nan 8.210 nan 0.000 0.454 10 A N 0.487 123.306 122.820 -0.001 0.000 1.917 10 A HA -0.301 4.023 4.320 0.008 0.000 0.219 10 A C 2.323 179.906 177.584 -0.001 0.000 1.182 10 A CA 2.075 54.111 52.037 -0.001 0.000 0.633 10 A CB -0.512 18.487 19.000 -0.001 0.000 0.819 10 A HN 0.534 nan 8.150 nan 0.000 0.448 11 Q N -1.533 118.266 119.800 -0.001 0.000 2.376 11 Q HA 0.268 4.612 4.340 0.008 0.000 0.206 11 Q C 1.945 177.944 176.000 -0.002 0.000 0.921 11 Q CA 0.719 56.521 55.803 -0.002 0.000 0.911 11 Q CB -0.139 28.598 28.738 -0.002 0.000 1.032 11 Q HN 0.588 nan 8.270 nan 0.000 0.510 12 A N 1.208 124.028 122.820 -0.001 0.000 1.969 12 A HA -0.194 4.130 4.320 0.008 0.000 0.218 12 A C 1.964 179.547 177.584 -0.001 0.000 1.169 12 A CA 1.416 53.452 52.037 -0.001 0.000 0.635 12 A CB -0.284 18.715 19.000 -0.001 0.000 0.810 12 A HN 0.466 nan 8.150 nan 0.000 0.445 13 R N -0.588 119.912 120.500 -0.001 0.000 2.100 13 R HA 0.119 4.463 4.340 0.008 0.000 0.220 13 R C 1.722 178.021 176.300 -0.002 0.000 1.091 13 R CA 1.213 57.313 56.100 -0.001 0.000 0.986 13 R CB -0.352 29.947 30.300 -0.001 0.000 0.888 13 R HN 0.140 nan 8.270 nan 0.000 0.444 14 K N 0.876 121.275 120.400 -0.002 0.000 2.026 14 K HA -0.081 4.243 4.320 0.008 0.000 0.208 14 K C 1.951 178.550 176.600 -0.002 0.000 1.048 14 K CA 1.186 57.472 56.287 -0.002 0.000 0.929 14 K CB -0.579 31.919 32.500 -0.002 0.000 0.713 14 K HN 0.182 nan 8.250 nan 0.000 0.439 15 L N 1.172 122.394 121.223 -0.002 0.000 1.956 15 L HA -0.206 4.138 4.340 0.008 0.000 0.216 15 L C 2.242 179.111 176.870 -0.002 0.000 1.073 15 L CA 1.628 56.467 54.840 -0.002 0.000 0.762 15 L CB -0.731 41.327 42.059 -0.002 0.000 0.889 15 L HN -0.110 nan 8.230 nan 0.000 0.433 16 V N -0.194 119.719 119.914 -0.002 0.000 2.295 16 V HA -0.325 3.800 4.120 0.008 0.000 0.246 16 V C 2.585 178.678 176.094 -0.002 0.000 1.049 16 V CA 2.066 64.365 62.300 -0.002 0.000 1.024 16 V CB -0.838 30.984 31.823 -0.002 0.000 0.648 16 V HN 0.646 nan 8.190 nan 0.000 0.447 17 E N -0.211 119.988 120.200 -0.002 0.000 2.118 17 E HA -0.337 4.017 4.350 0.008 0.000 0.195 17 E C 2.215 178.814 176.600 -0.002 0.000 0.992 17 E CA 1.733 58.131 56.400 -0.002 0.000 0.804 17 E CB -0.024 29.675 29.700 -0.002 0.000 0.741 17 E HN 0.591 nan 8.360 nan 0.000 0.458 18 Q N 0.307 120.106 119.800 -0.002 0.000 2.163 18 Q HA 0.005 4.350 4.340 0.008 0.000 0.198 18 Q C 2.045 178.043 176.000 -0.003 0.000 0.954 18 Q CA 0.963 56.764 55.803 -0.003 0.000 0.851 18 Q CB -0.094 28.642 28.738 -0.003 0.000 0.928 18 Q HN 0.372 nan 8.270 nan 0.000 0.459 19 L N -0.013 121.209 121.223 -0.003 0.000 2.201 19 L HA -0.126 4.218 4.340 0.008 0.000 0.212 19 L C 2.115 178.983 176.870 -0.002 0.000 1.105 19 L CA 1.125 55.964 54.840 -0.002 0.000 0.775 19 L CB -0.179 41.879 42.059 -0.002 0.000 0.913 19 L HN 0.178 nan 8.230 nan 0.000 0.440 20 K N -0.586 119.812 120.400 -0.002 0.000 2.116 20 K HA -0.129 4.196 4.320 0.008 0.000 0.203 20 K C 2.095 178.694 176.600 -0.002 0.000 1.052 20 K CA 1.039 57.325 56.287 -0.002 0.000 0.952 20 K CB -0.042 32.457 32.500 -0.002 0.000 0.729 20 K HN 0.219 nan 8.250 nan 0.000 0.446 21 M N 1.238 120.837 119.600 -0.002 0.000 2.159 21 M HA -0.199 4.286 4.480 0.008 0.000 0.263 21 M C 1.403 177.701 176.300 -0.003 0.000 1.063 21 M CA 1.752 57.050 55.300 -0.003 0.000 1.110 21 M CB 0.157 32.756 32.600 -0.003 0.000 1.374 21 M HN 0.103 nan 8.290 nan 0.000 0.411 22 E N -0.431 119.767 120.200 -0.003 0.000 2.190 22 E HA -0.019 4.336 4.350 0.008 0.000 0.191 22 E C 1.945 178.543 176.600 -0.003 0.000 0.978 22 E CA 0.743 57.141 56.400 -0.004 0.000 0.839 22 E CB -0.077 29.620 29.700 -0.004 0.000 0.787 22 E HN 0.576 nan 8.360 nan 0.000 0.473 23 A N 2.168 124.986 122.820 -0.003 0.000 1.933 23 A HA -0.144 4.180 4.320 0.008 0.000 0.218 23 A C 1.624 179.207 177.584 -0.002 0.000 1.175 23 A CA 0.734 52.770 52.037 -0.002 0.000 0.628 23 A CB -0.372 18.627 19.000 -0.002 0.000 0.814 23 A HN 0.118 nan 8.150 nan 0.000 0.444 24 N N 0.904 119.602 118.700 -0.002 0.000 2.807 24 N HA 0.335 5.079 4.740 0.008 0.000 0.259 24 N C -0.739 174.769 175.510 -0.002 0.000 1.149 24 N CA 0.101 53.150 53.050 -0.002 0.000 1.042 24 N CB -0.345 38.141 38.487 -0.002 0.000 1.367 24 N HN 0.592 nan 8.380 nan 0.000 0.516 25 I N -1.364 119.205 120.570 -0.002 0.000 3.004 25 I HA 0.469 4.643 4.170 0.008 0.000 0.305 25 I C -1.379 174.737 176.117 -0.002 0.000 1.312 25 I CA -1.111 60.187 61.300 -0.003 0.000 0.992 25 I CB 2.081 40.079 38.000 -0.004 0.000 1.282 25 I HN -0.110 nan 8.210 nan 0.000 0.449 26 D N 3.315 123.713 120.400 -0.002 0.000 2.210 26 D HA 0.426 5.070 4.640 0.008 0.000 0.249 26 D C -0.722 175.577 176.300 -0.002 0.000 1.078 26 D CA -0.382 53.617 54.000 -0.001 0.000 0.875 26 D CB 1.800 42.600 40.800 -0.001 0.000 1.175 26 D HN 0.450 nan 8.370 nan 0.000 0.440 27 R N 1.522 122.021 120.500 -0.002 0.000 2.437 27 R HA 0.420 4.764 4.340 0.008 0.000 0.310 27 R C -0.326 175.974 176.300 -0.001 0.000 0.955 27 R CA -0.998 55.101 56.100 -0.002 0.000 0.851 27 R CB 1.485 31.784 30.300 -0.002 0.000 1.161 27 R HN 0.261 nan 8.270 nan 0.000 0.446 28 I N 3.184 123.753 120.570 -0.001 0.000 2.529 28 I HA 0.001 4.176 4.170 0.008 0.000 0.284 28 I C 0.541 176.659 176.117 0.001 0.000 1.082 28 I CA 0.005 61.306 61.300 0.001 0.000 1.406 28 I CB 0.478 38.479 38.000 0.001 0.000 1.405 28 I HN 0.182 nan 8.210 nan 0.000 0.548 29 K N 5.243 125.645 120.400 0.002 0.000 2.484 29 K HA 0.032 4.357 4.320 0.008 0.000 0.280 29 K C 1.255 177.857 176.600 0.003 0.000 1.013 29 K CA 0.018 56.306 56.287 0.002 0.000 1.029 29 K CB 0.518 33.020 32.500 0.003 0.000 0.902 29 K HN 0.404 nan 8.250 nan 0.000 0.481 30 V N 2.400 122.316 119.914 0.002 0.000 2.370 30 V HA -0.352 3.773 4.120 0.008 0.000 0.252 30 V C 2.472 178.569 176.094 0.005 0.000 1.068 30 V CA 2.477 64.779 62.300 0.002 0.000 1.061 30 V CB -0.795 31.029 31.823 0.002 0.000 0.656 30 V HN 0.912 nan 8.190 nan 0.000 0.455 31 S N 0.335 116.039 115.700 0.005 0.000 2.365 31 S HA -0.368 4.106 4.470 0.008 0.000 0.225 31 S C 1.997 176.602 174.600 0.010 0.000 1.039 31 S CA 2.101 60.306 58.200 0.007 0.000 1.033 31 S CB -0.503 62.701 63.200 0.007 0.000 0.887 31 S HN 0.663 nan 8.310 nan 0.000 0.447 32 K N 1.718 122.123 120.400 0.009 0.000 2.057 32 K HA 0.061 4.386 4.320 0.008 0.000 0.206 32 K C 2.366 178.974 176.600 0.013 0.000 1.050 32 K CA 1.042 57.336 56.287 0.012 0.000 0.935 32 K CB -0.684 31.822 32.500 0.010 0.000 0.715 32 K HN 0.430 nan 8.250 nan 0.000 0.439 33 A N 1.087 123.912 122.820 0.009 0.000 1.883 33 A HA -0.154 4.170 4.320 0.008 0.000 0.217 33 A C 2.355 179.946 177.584 0.012 0.000 1.186 33 A CA 2.051 54.093 52.037 0.007 0.000 0.624 33 A CB -0.995 18.006 19.000 0.001 0.000 0.822 33 A HN 0.487 nan 8.150 nan 0.000 0.444 34 A N -0.339 122.488 122.820 0.012 0.000 1.933 34 A HA 0.174 4.499 4.320 0.008 0.000 0.218 34 A C 2.482 180.080 177.584 0.024 0.000 1.175 34 A CA 2.044 54.091 52.037 0.016 0.000 0.628 34 A CB -0.941 18.067 19.000 0.013 0.000 0.814 34 A HN 1.061 nan 8.150 nan 0.000 0.444 35 A N 0.432 123.266 122.820 0.024 0.000 1.877 35 A HA -0.185 4.139 4.320 0.008 0.000 0.216 35 A C 1.732 179.342 177.584 0.043 0.000 1.186 35 A CA 1.765 53.820 52.037 0.029 0.000 0.620 35 A CB -0.547 18.467 19.000 0.024 0.000 0.822 35 A HN 0.515 nan 8.150 nan 0.000 0.443 36 D N 0.136 120.562 120.400 0.043 0.000 2.178 36 D HA -0.089 4.555 4.640 0.008 0.000 0.202 36 D C 1.973 178.325 176.300 0.088 0.000 0.974 36 D CA 0.887 54.925 54.000 0.063 0.000 0.841 36 D CB -0.324 40.503 40.800 0.045 0.000 0.953 36 D HN 0.461 nan 8.370 nan 0.000 0.478 37 L N 0.229 121.488 121.223 0.060 0.000 2.027 37 L HA -0.113 4.232 4.340 0.008 0.000 0.206 37 L C 2.694 179.628 176.870 0.106 0.000 1.074 37 L CA 0.924 55.804 54.840 0.068 0.000 0.745 37 L CB -0.347 41.730 42.059 0.032 0.000 0.898 37 L HN -0.024 nan 8.230 nan 0.000 0.433 38 M N -0.654 118.992 119.600 0.077 0.000 2.117 38 M HA -0.166 4.318 4.480 0.008 0.000 0.262 38 M C 2.563 178.916 176.300 0.089 0.000 1.065 38 M CA 1.709 57.052 55.300 0.073 0.000 1.114 38 M CB -0.623 32.005 32.600 0.047 0.000 1.361 38 M HN 0.304 nan 8.290 nan 0.000 0.408 39 A N -0.061 122.815 122.820 0.093 0.000 1.892 39 A HA -0.246 4.078 4.320 0.008 0.000 0.218 39 A C 2.054 179.714 177.584 0.128 0.000 1.188 39 A CA 1.754 53.845 52.037 0.090 0.000 0.631 39 A CB -1.214 17.839 19.000 0.088 0.000 0.822 39 A HN 0.557 nan 8.150 nan 0.000 0.447 40 Y N -0.119 120.231 120.300 0.084 0.000 2.181 40 Y HA -0.274 4.277 4.550 0.002 0.000 0.288 40 Y C 2.744 178.754 175.900 0.183 0.000 1.146 40 Y CA 1.515 59.712 58.100 0.161 0.000 1.164 40 Y CB -0.619 37.883 38.460 0.070 0.000 0.982 40 Y HN 0.419 nan 8.280 nan 0.000 0.515 41 C N 0.473 119.912 119.300 0.231 0.000 2.413 41 C HA -0.219 4.246 4.460 0.008 0.000 0.278 41 C C 2.574 177.606 174.990 0.069 0.000 1.224 41 C CA 1.712 60.817 59.018 0.145 0.000 1.732 41 C CB -1.080 26.727 27.740 0.112 0.000 2.050 41 C HN 0.605 nan 8.230 nan 0.000 0.463 42 E N 0.917 121.143 120.200 0.043 0.000 2.077 42 E HA -0.166 4.188 4.350 0.008 0.000 0.193 42 E C 2.201 178.775 176.600 -0.043 0.000 0.989 42 E CA 1.387 57.790 56.400 0.005 0.000 0.800 42 E CB -0.305 29.397 29.700 0.004 0.000 0.746 42 E HN 0.676 nan 8.360 nan 0.000 0.452 43 A N 0.646 123.418 122.820 -0.080 0.000 2.168 43 A HA -0.121 4.203 4.320 0.008 0.000 0.215 43 A C 1.342 178.679 177.584 -0.411 0.000 1.152 43 A CA 0.936 52.840 52.037 -0.221 0.000 0.716 43 A CB -0.209 18.643 19.000 -0.247 0.000 0.794 43 A HN 0.276 nan 8.150 nan 0.000 0.465 44 H N -2.320 116.619 119.070 -0.219 0.000 3.058 44 H HA 0.337 4.896 4.556 0.005 0.000 0.266 44 H C 2.062 177.330 175.328 -0.099 0.000 1.135 44 H CA 0.557 56.480 56.048 -0.209 0.000 1.174 44 H CB 0.340 29.886 29.762 -0.361 0.000 1.581 44 H HN 0.501 nan 8.280 nan 0.000 0.553 45 A N 2.089 124.921 122.820 0.021 0.000 1.940 45 A HA -0.220 4.105 4.320 0.008 0.000 0.219 45 A C 2.299 179.887 177.584 0.007 0.000 1.176 45 A CA 1.779 53.829 52.037 0.021 0.000 0.631 45 A CB -0.363 18.642 19.000 0.009 0.000 0.814 45 A HN 0.480 nan 8.150 nan 0.000 0.446 46 K N -0.180 120.210 120.400 -0.018 0.000 2.442 46 K HA -0.117 4.207 4.320 0.008 0.000 0.198 46 K C 0.543 177.138 176.600 -0.007 0.000 1.044 46 K CA 1.675 57.949 56.287 -0.021 0.000 0.948 46 K CB -0.184 32.290 32.500 -0.044 0.000 0.762 46 K HN 0.591 nan 8.250 nan 0.000 0.472 47 E N 0.638 120.844 120.200 0.010 0.000 2.603 47 E HA 0.075 4.429 4.350 0.008 0.000 0.211 47 E C -0.736 175.884 176.600 0.035 0.000 0.995 47 E CA -0.228 56.187 56.400 0.025 0.000 0.990 47 E CB 0.599 30.325 29.700 0.043 0.000 1.036 47 E HN 0.176 nan 8.360 nan 0.000 0.475 48 D N 1.961 122.380 120.400 0.031 0.000 2.485 48 D HA 0.083 4.727 4.640 0.008 0.000 0.229 48 D C -1.593 174.719 176.300 0.021 0.000 1.101 48 D CA -2.274 51.745 54.000 0.031 0.000 0.906 48 D CB 1.214 42.036 40.800 0.037 0.000 1.019 48 D HN -0.039 nan 8.370 nan 0.000 0.516 49 P HA -0.113 nan 4.420 nan 0.000 0.226 49 P C 1.236 178.543 177.300 0.012 0.000 1.146 49 P CA 0.483 63.590 63.100 0.013 0.000 0.773 49 P CB 0.338 32.045 31.700 0.012 0.000 0.772 50 L N -1.823 119.408 121.223 0.014 0.000 2.645 50 L HA 0.142 4.487 4.340 0.008 0.000 0.235 50 L C 1.907 178.784 176.870 0.013 0.000 1.150 50 L CA 0.313 55.160 54.840 0.013 0.000 0.911 50 L CB -0.410 41.658 42.059 0.014 0.000 1.077 50 L HN -0.025 nan 8.230 nan 0.000 0.438 51 L N -3.166 118.064 121.223 0.012 0.000 1.906 51 L HA 0.182 4.526 4.340 0.008 0.000 0.169 51 L C 0.588 177.463 176.870 0.008 0.000 1.261 51 L CA 0.129 54.975 54.840 0.011 0.000 1.110 51 L CB 0.480 42.548 42.059 0.015 0.000 2.318 51 L HN -0.049 nan 8.230 nan 0.000 0.489 52 T N 0.000 114.559 114.554 0.008 0.000 3.816 52 T HA 0.000 4.355 4.350 0.008 0.000 0.228 52 T CA 0.000 62.103 62.100 0.004 0.000 1.349 52 T CB 0.000 68.869 68.868 0.002 0.000 0.612 52 T HN 0.000 nan 8.240 nan 0.000 0.658