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 1skv_1_C DATA FIRST_RESID 7 DATA SEQUENCE EKELFEXLDE DVRELLSLIH EIKIDRITGN XDKQKLGKAY FQVQKIEAEL DATA SEQUENCE YQLIKVSH 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 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.622 176.600 0.036 0.000 1.382 7 E CA 0.000 56.409 56.400 0.015 0.000 0.976 7 E CB 0.000 29.703 29.700 0.005 0.000 0.812 8 K N 0.927 121.342 120.400 0.025 0.000 2.519 8 K HA -0.005 4.314 4.320 -0.003 0.000 0.196 8 K C 0.837 177.493 176.600 0.092 0.000 1.041 8 K CA 1.435 57.747 56.287 0.042 0.000 0.954 8 K CB -0.106 32.390 32.500 -0.007 0.000 0.774 8 K HN -0.009 8.241 8.250 0.000 0.000 0.480 9 E N 0.444 120.683 120.200 0.066 0.000 2.494 9 E HA 0.066 4.414 4.350 -0.003 0.000 0.193 9 E C 1.031 177.670 176.600 0.065 0.000 1.074 9 E CA 0.155 56.591 56.400 0.060 0.000 0.867 9 E CB 0.053 29.773 29.700 0.033 0.000 0.924 9 E HN 0.322 8.682 8.360 0.000 0.000 0.502 10 L N -1.026 120.256 121.223 0.098 0.000 2.463 10 L HA 0.127 4.465 4.340 -0.003 0.000 0.219 10 L C 1.214 178.120 176.870 0.060 0.000 1.088 10 L CA 0.208 55.089 54.840 0.067 0.000 0.849 10 L CB 0.170 42.265 42.059 0.061 0.000 1.012 10 L HN 0.213 8.443 8.230 0.000 0.000 0.468 11 F N 0.438 120.379 119.950 -0.014 0.000 2.270 11 F HA -0.052 4.475 4.527 -0.001 0.000 0.295 11 F C 1.812 177.607 175.800 -0.008 0.000 1.087 11 F CA 0.152 58.146 58.000 -0.011 0.000 1.365 11 F CB 0.265 39.258 39.000 -0.012 0.000 1.056 11 F HN 0.014 8.314 8.300 0.000 0.000 0.506 15 D N 0.983 121.342 120.400 -0.068 0.000 2.106 15 D HA -0.267 4.371 4.640 -0.003 0.000 0.191 15 D C 1.751 178.041 176.300 -0.015 0.000 0.997 15 D CA 2.157 56.145 54.000 -0.019 0.000 0.834 15 D CB 0.253 41.075 40.800 0.036 0.000 0.956 15 D HN 0.328 8.698 8.370 0.000 0.000 0.448 16 E N -0.555 119.640 120.200 -0.009 0.000 2.118 16 E HA -0.194 4.154 4.350 -0.003 0.000 0.195 16 E C 1.345 177.934 176.600 -0.019 0.000 0.992 16 E CA 1.225 57.620 56.400 -0.008 0.000 0.804 16 E CB 0.090 29.789 29.700 -0.001 0.000 0.741 16 E HN 0.337 8.697 8.360 0.000 0.000 0.458 17 D N -0.443 119.940 120.400 -0.029 0.000 2.149 17 D HA -0.100 4.538 4.640 -0.003 0.000 0.201 17 D C 1.969 178.244 176.300 -0.042 0.000 0.972 17 D CA 0.583 54.564 54.000 -0.032 0.000 0.835 17 D CB -0.010 40.768 40.800 -0.036 0.000 0.966 17 D HN 0.067 8.437 8.370 0.000 0.000 0.476 18 V N 1.052 120.936 119.914 -0.050 0.000 2.427 18 V HA -0.165 3.953 4.120 -0.003 0.000 0.248 18 V C 2.482 178.544 176.094 -0.052 0.000 1.051 18 V CA 1.257 63.524 62.300 -0.055 0.000 1.048 18 V CB -0.267 31.522 31.823 -0.058 0.000 0.666 18 V HN 0.133 8.323 8.190 0.000 0.000 0.456 19 R N -0.004 120.472 120.500 -0.039 0.000 2.083 19 R HA -0.227 4.111 4.340 -0.003 0.000 0.237 19 R C 2.374 178.644 176.300 -0.050 0.000 1.137 19 R CA 1.858 57.937 56.100 -0.035 0.000 0.951 19 R CB -0.328 29.963 30.300 -0.014 0.000 0.851 19 R HN 0.517 8.787 8.270 0.000 0.000 0.434 20 E N 1.328 121.505 120.200 -0.039 0.000 2.110 20 E HA -0.142 4.206 4.350 -0.003 0.000 0.193 20 E C 1.866 178.431 176.600 -0.058 0.000 0.988 20 E CA 0.996 57.374 56.400 -0.036 0.000 0.804 20 E CB -0.350 29.339 29.700 -0.019 0.000 0.745 20 E HN 0.246 8.606 8.360 0.000 0.000 0.458 21 L N 0.014 121.198 121.223 -0.065 0.000 1.989 21 L HA -0.175 4.163 4.340 -0.003 0.000 0.211 21 L C 2.502 179.288 176.870 -0.140 0.000 1.071 21 L CA 1.428 56.220 54.840 -0.080 0.000 0.749 21 L CB -0.411 41.603 42.059 -0.075 0.000 0.890 21 L HN 0.328 8.558 8.230 0.000 0.000 0.431 22 L N -0.733 120.382 121.223 -0.180 0.000 1.990 22 L HA -0.314 4.025 4.340 -0.003 0.000 0.213 22 L C 2.678 179.187 176.870 -0.601 0.000 1.072 22 L CA 1.983 56.608 54.840 -0.358 0.000 0.755 22 L CB -0.352 41.556 42.059 -0.251 0.000 0.889 22 L HN 0.326 8.556 8.230 0.000 0.000 0.432 23 S N -0.058 115.458 115.700 -0.306 0.000 2.387 23 S HA -0.218 4.250 4.470 -0.003 0.000 0.230 23 S C 1.855 176.388 174.600 -0.111 0.000 1.035 23 S CA 1.374 59.475 58.200 -0.164 0.000 1.014 23 S CB -0.364 62.811 63.200 -0.041 0.000 0.836 23 S HN 0.318 8.628 8.310 0.000 0.000 0.466 24 L N 1.128 122.289 121.223 -0.104 0.000 2.027 24 L HA -0.082 4.256 4.340 -0.003 0.000 0.206 24 L C 2.260 179.107 176.870 -0.039 0.000 1.074 24 L CA 0.867 55.681 54.840 -0.043 0.000 0.745 24 L CB -0.625 41.418 42.059 -0.027 0.000 0.898 24 L HN 0.290 8.520 8.230 0.000 0.000 0.433 25 I N -0.583 119.929 120.570 -0.097 0.000 2.208 25 I HA -0.309 3.860 4.170 -0.003 0.000 0.245 25 I C 2.667 178.826 176.117 0.071 0.000 1.097 25 I CA 1.620 62.897 61.300 -0.039 0.000 1.363 25 I CB -1.471 36.485 38.000 -0.074 0.000 1.051 25 I HN 0.357 8.567 8.210 0.000 0.000 0.413 26 H N 1.206 120.280 119.070 0.006 0.000 2.321 26 H HA -0.098 4.456 4.556 -0.003 0.000 0.300 26 H C 2.219 177.551 175.328 0.007 0.000 1.087 26 H CA 1.374 57.425 56.048 0.005 0.000 1.319 26 H CB -0.440 29.325 29.762 0.005 0.000 1.379 26 H HN 0.447 8.727 8.280 0.000 0.000 0.501 27 E N 0.162 120.443 120.200 0.136 0.000 2.077 27 E HA -0.093 4.256 4.350 -0.003 0.000 0.193 27 E C 2.339 178.972 176.600 0.056 0.000 0.989 27 E CA 0.832 57.278 56.400 0.076 0.000 0.800 27 E CB -0.079 29.653 29.700 0.053 0.000 0.746 27 E HN 0.352 8.711 8.360 0.000 0.000 0.452 28 I N 1.069 121.668 120.570 0.050 0.000 2.286 28 I HA -0.267 3.902 4.170 -0.003 0.000 0.248 28 I C 2.416 178.556 176.117 0.039 0.000 1.115 28 I CA 0.917 62.239 61.300 0.038 0.000 1.392 28 I CB -0.094 37.925 38.000 0.031 0.000 1.065 28 I HN 0.001 8.211 8.210 0.000 0.000 0.418 29 K N 1.568 122.000 120.400 0.054 0.000 2.009 29 K HA -0.180 4.139 4.320 -0.003 0.000 0.210 29 K C 1.946 178.565 176.600 0.033 0.000 1.049 29 K CA 1.728 58.043 56.287 0.046 0.000 0.929 29 K CB -0.300 32.237 32.500 0.061 0.000 0.714 29 K HN 0.058 8.308 8.250 0.000 0.000 0.440 30 I N 2.048 122.640 120.570 0.036 0.000 2.151 30 I HA -0.299 3.869 4.170 -0.003 0.000 0.243 30 I C 1.615 177.744 176.117 0.020 0.000 1.080 30 I CA 1.651 62.966 61.300 0.024 0.000 1.339 30 I CB -1.345 36.670 38.000 0.025 0.000 1.039 30 I HN 0.309 8.519 8.210 0.000 0.000 0.409 31 D N 0.485 120.899 120.400 0.024 0.000 2.123 31 D HA -0.171 4.467 4.640 -0.003 0.000 0.196 31 D C 2.310 178.619 176.300 0.016 0.000 0.992 31 D CA 0.938 54.949 54.000 0.019 0.000 0.833 31 D CB -0.195 40.617 40.800 0.021 0.000 0.954 31 D HN 0.253 8.623 8.370 0.000 0.000 0.455 32 R N 0.478 120.989 120.500 0.017 0.000 2.070 32 R HA -0.032 4.306 4.340 -0.003 0.000 0.233 32 R C 2.661 178.967 176.300 0.011 0.000 1.137 32 R CA 0.445 56.553 56.100 0.014 0.000 0.945 32 R CB -1.074 29.235 30.300 0.014 0.000 0.845 32 R HN 0.317 8.587 8.270 0.000 0.000 0.430 33 I N 0.956 121.532 120.570 0.011 0.000 2.194 33 I HA -0.290 3.878 4.170 -0.003 0.000 0.246 33 I C 2.372 178.493 176.117 0.007 0.000 1.093 33 I CA 2.061 63.365 61.300 0.007 0.000 1.355 33 I CB -0.627 37.377 38.000 0.006 0.000 1.046 33 I HN 0.300 8.510 8.210 0.000 0.000 0.413 34 T N -2.055 112.503 114.554 0.008 0.000 3.055 34 T HA 0.146 4.495 4.350 -0.003 0.000 0.265 34 T C 1.697 176.402 174.700 0.007 0.000 1.111 34 T CA 0.610 62.714 62.100 0.007 0.000 1.118 34 T CB 0.009 68.882 68.868 0.008 0.000 0.909 34 T HN 0.580 8.820 8.240 0.000 0.000 0.501 35 G N 1.466 110.271 108.800 0.008 0.000 2.162 35 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.260 35 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.260 35 G C 0.012 174.917 174.900 0.008 0.000 0.976 35 G CA 0.185 45.289 45.100 0.007 0.000 0.655 35 G HN 0.718 9.008 8.290 0.000 0.000 0.533 39 K N 0.595 121.006 120.400 0.020 0.000 2.009 39 K HA -0.193 4.126 4.320 -0.003 0.000 0.210 39 K C 2.115 178.735 176.600 0.034 0.000 1.049 39 K CA 1.705 58.004 56.287 0.021 0.000 0.929 39 K CB 0.034 32.543 32.500 0.014 0.000 0.714 39 K HN 0.018 8.268 8.250 0.000 0.000 0.440 40 Q N 1.439 121.260 119.800 0.036 0.000 2.030 40 Q HA -0.205 4.134 4.340 -0.003 0.000 0.204 40 Q C 1.807 177.845 176.000 0.063 0.000 0.986 40 Q CA 1.853 57.686 55.803 0.049 0.000 0.843 40 Q CB -0.070 28.691 28.738 0.037 0.000 0.904 40 Q HN 0.272 8.542 8.270 0.000 0.000 0.420 41 K N 0.017 120.447 120.400 0.049 0.000 2.057 41 K HA -0.163 4.155 4.320 -0.003 0.000 0.207 41 K C 2.242 178.876 176.600 0.058 0.000 1.049 41 K CA 1.067 57.385 56.287 0.051 0.000 0.931 41 K CB -0.213 32.309 32.500 0.037 0.000 0.714 41 K HN 0.103 8.353 8.250 0.000 0.000 0.440 42 L N 0.733 121.986 121.223 0.049 0.000 2.012 42 L HA -0.124 4.215 4.340 -0.003 0.000 0.210 42 L C 2.190 179.103 176.870 0.072 0.000 1.073 42 L CA 2.024 56.893 54.840 0.047 0.000 0.748 42 L CB -1.036 41.041 42.059 0.030 0.000 0.891 42 L HN 0.230 8.460 8.230 0.000 0.000 0.431 43 G N -1.271 107.581 108.800 0.086 0.000 2.408 43 G HA2 -0.314 3.644 3.960 -0.003 0.000 0.217 43 G HA3 -0.314 3.644 3.960 -0.003 0.000 0.217 43 G C 1.716 176.778 174.900 0.272 0.000 1.150 43 G CA 0.827 46.006 45.100 0.130 0.000 0.776 43 G HN 0.425 8.715 8.290 0.000 0.000 0.542 44 K N 0.602 121.138 120.400 0.227 0.000 2.026 44 K HA 0.012 4.330 4.320 -0.003 0.000 0.208 44 K C 2.783 179.500 176.600 0.196 0.000 1.048 44 K CA 1.334 57.768 56.287 0.244 0.000 0.929 44 K CB -0.354 32.227 32.500 0.135 0.000 0.713 44 K HN 0.184 8.434 8.250 0.000 0.000 0.439 45 A N 0.601 123.487 122.820 0.110 0.000 1.908 45 A HA -0.229 4.089 4.320 -0.003 0.000 0.218 45 A C 2.068 179.659 177.584 0.013 0.000 1.181 45 A CA 1.682 53.747 52.037 0.046 0.000 0.627 45 A CB -1.052 17.962 19.000 0.023 0.000 0.818 45 A HN 0.633 8.783 8.150 0.000 0.000 0.445 46 Y N -0.461 119.777 120.300 -0.104 0.000 2.081 46 Y HA -0.310 4.238 4.550 -0.002 0.000 0.280 46 Y C 1.992 177.729 175.900 -0.271 0.000 1.163 46 Y CA 2.410 60.360 58.100 -0.250 0.000 1.135 46 Y CB -0.524 37.683 38.460 -0.422 0.000 0.970 46 Y HN 0.290 8.570 8.280 0.000 0.000 0.498 47 F N -0.069 119.984 119.950 0.172 0.000 2.234 47 F HA -0.195 4.330 4.527 -0.003 0.000 0.299 47 F C 2.569 178.343 175.800 -0.044 0.000 1.087 47 F CA 1.321 59.367 58.000 0.076 0.000 1.340 47 F CB -0.608 38.474 39.000 0.138 0.000 1.031 47 F HN 0.117 8.417 8.300 0.000 0.000 0.500 48 Q N 0.700 120.561 119.800 0.101 0.000 2.061 48 Q HA -0.161 4.178 4.340 -0.003 0.000 0.204 48 Q C 2.225 178.191 176.000 -0.057 0.000 0.984 48 Q CA 1.877 57.692 55.803 0.020 0.000 0.846 48 Q CB -0.650 28.090 28.738 0.004 0.000 0.902 48 Q HN 0.264 8.534 8.270 0.000 0.000 0.421 49 V N 0.526 120.356 119.914 -0.140 0.000 2.233 49 V HA -0.320 3.798 4.120 -0.003 0.000 0.247 49 V C 2.341 178.321 176.094 -0.191 0.000 1.050 49 V CA 2.100 64.285 62.300 -0.190 0.000 1.010 49 V CB -0.765 30.898 31.823 -0.266 0.000 0.637 49 V HN 0.432 8.622 8.190 0.000 0.000 0.444 50 Q N 0.140 119.778 119.800 -0.270 0.000 2.096 50 Q HA -0.297 4.042 4.340 -0.003 0.000 0.208 50 Q C 2.236 178.206 176.000 -0.050 0.000 0.993 50 Q CA 2.152 57.856 55.803 -0.164 0.000 0.862 50 Q CB -0.643 28.020 28.738 -0.124 0.000 0.915 50 Q HN 0.674 8.944 8.270 0.000 0.000 0.416 51 K N 0.372 120.766 120.400 -0.009 0.000 2.152 51 K HA -0.129 4.190 4.320 -0.003 0.000 0.206 51 K C 2.071 178.660 176.600 -0.018 0.000 1.048 51 K CA 0.975 57.268 56.287 0.010 0.000 0.933 51 K CB -0.107 32.408 32.500 0.026 0.000 0.721 51 K HN 0.146 8.396 8.250 0.000 0.000 0.447 52 I N 0.763 121.306 120.570 -0.046 0.000 2.406 52 I HA -0.188 3.981 4.170 -0.003 0.000 0.249 52 I C 2.117 178.203 176.117 -0.052 0.000 1.122 52 I CA 0.994 62.259 61.300 -0.059 0.000 1.431 52 I CB -0.057 37.898 38.000 -0.075 0.000 1.087 52 I HN 0.233 8.443 8.210 0.000 0.000 0.424 53 E N 0.905 121.073 120.200 -0.054 0.000 2.023 53 E HA -0.267 4.081 4.350 -0.003 0.000 0.196 53 E C 2.365 178.978 176.600 0.022 0.000 1.003 53 E CA 1.432 57.810 56.400 -0.037 0.000 0.809 53 E CB -0.257 29.400 29.700 -0.071 0.000 0.755 53 E HN 0.501 8.861 8.360 0.000 0.000 0.449 54 A N 1.979 124.817 122.820 0.029 0.000 1.884 54 A HA -0.326 3.992 4.320 -0.003 0.000 0.219 54 A C 2.007 179.643 177.584 0.086 0.000 1.197 54 A CA 2.265 54.358 52.037 0.093 0.000 0.637 54 A CB -0.827 18.213 19.000 0.065 0.000 0.827 54 A HN 0.344 8.494 8.150 0.000 0.000 0.450 55 E N -0.547 119.665 120.200 0.020 0.000 2.058 55 E HA -0.214 4.135 4.350 -0.003 0.000 0.194 55 E C 1.913 178.493 176.600 -0.033 0.000 0.997 55 E CA 1.242 57.630 56.400 -0.020 0.000 0.801 55 E CB -0.509 29.156 29.700 -0.058 0.000 0.746 55 E HN 0.401 8.761 8.360 0.000 0.000 0.450 56 L N 0.784 121.988 121.223 -0.031 0.000 1.971 56 L HA -0.220 4.119 4.340 -0.003 0.000 0.215 56 L C 2.501 179.396 176.870 0.040 0.000 1.072 56 L CA 1.808 56.630 54.840 -0.030 0.000 0.758 56 L CB -1.409 40.637 42.059 -0.022 0.000 0.889 56 L HN 0.212 8.442 8.230 0.000 0.000 0.433 57 Y N 0.319 120.591 120.300 -0.047 0.000 2.114 57 Y HA -0.332 4.218 4.550 -0.000 0.000 0.282 57 Y C 2.798 178.682 175.900 -0.027 0.000 1.165 57 Y CA 2.125 60.209 58.100 -0.026 0.000 1.148 57 Y CB -0.452 37.998 38.460 -0.017 0.000 0.972 57 Y HN 0.250 8.530 8.280 0.000 0.000 0.504 58 Q N 0.548 120.273 119.800 -0.125 0.000 1.985 58 Q HA -0.237 4.101 4.340 -0.003 0.000 0.207 58 Q C 2.307 178.207 176.000 -0.166 0.000 0.996 58 Q CA 2.312 58.001 55.803 -0.191 0.000 0.851 58 Q CB -1.074 27.619 28.738 -0.076 0.000 0.921 58 Q HN 0.636 8.906 8.270 0.000 0.000 0.418 59 L N -0.131 121.035 121.223 -0.095 0.000 2.622 59 L HA 0.060 4.399 4.340 -0.003 0.000 0.233 59 L C 1.678 178.495 176.870 -0.087 0.000 1.156 59 L CA 0.439 55.239 54.840 -0.066 0.000 0.866 59 L CB -0.040 42.007 42.059 -0.020 0.000 0.980 59 L HN 0.276 8.506 8.230 0.000 0.000 0.448 60 I N -0.730 119.764 120.570 -0.127 0.000 2.277 60 I HA -0.210 3.959 4.170 -0.003 0.000 0.243 60 I C 2.267 178.091 176.117 -0.488 0.000 1.094 60 I CA 0.986 62.182 61.300 -0.173 0.000 1.393 60 I CB 0.079 38.057 38.000 -0.036 0.000 1.078 60 I HN 0.154 8.364 8.210 0.000 0.000 0.417 61 K N -0.156 119.988 120.400 -0.427 0.000 2.057 61 K HA -0.091 4.227 4.320 -0.003 0.000 0.207 61 K C 1.709 178.072 176.600 -0.395 0.000 1.049 61 K CA 0.918 56.927 56.287 -0.464 0.000 0.931 61 K CB -0.292 32.086 32.500 -0.204 0.000 0.714 61 K HN 0.090 8.340 8.250 0.000 0.000 0.440 62 V N 0.168 119.935 119.914 -0.245 0.000 3.510 62 V HA -0.070 4.048 4.120 -0.003 0.000 0.270 62 V C 1.612 177.625 176.094 -0.134 0.000 1.201 62 V CA 1.042 63.257 62.300 -0.141 0.000 1.166 62 V CB -0.072 31.706 31.823 -0.075 0.000 0.825 62 V HN 0.292 8.482 8.190 0.000 0.000 0.484 63 S N -1.421 114.140 115.700 -0.232 0.000 2.460 63 S HA 0.094 4.563 4.470 -0.003 0.000 0.226 63 S C 0.988 175.543 174.600 -0.075 0.000 1.057 63 S CA -0.011 58.113 58.200 -0.127 0.000 0.948 63 S CB -0.057 63.093 63.200 -0.083 0.000 0.822 63 S HN 0.910 9.220 8.310 0.000 0.000 0.512 64 H N 0.000 119.073 119.070 0.006 0.000 2.539 64 H HA 0.000 4.553 4.556 -0.005 0.000 0.296 64 H CA 0.000 56.049 56.048 0.002 0.000 1.023 64 H CB 0.000 29.764 29.762 0.003 0.000 1.292 64 H HN 0.000 8.280 8.280 0.000 0.000 0.496