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 1v92_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAEERQDALR EFVAVTGAEE DRARFFLESA GWDLQIALAS FYEDGG 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 1 M HA 0.000 4.431 4.480 -0.082 0.000 0.227 1 M C 0.000 176.235 176.300 -0.108 0.000 1.140 1 M CA 0.000 55.252 55.300 -0.080 0.000 0.988 1 M CB 0.000 32.559 32.600 -0.069 0.000 1.302 2 A N 0.344 123.101 122.820 -0.104 0.000 1.997 2 A HA -0.216 4.001 4.320 -0.172 0.000 0.221 2 A C 1.737 179.242 177.584 -0.133 0.000 1.172 2 A CA 3.031 54.990 52.037 -0.131 0.000 0.645 2 A CB -0.987 17.956 19.000 -0.093 0.000 0.813 2 A HN 0.305 8.404 8.150 -0.084 0.000 0.454 3 E N -1.640 118.504 120.200 -0.092 0.000 2.333 3 E HA -0.266 4.048 4.350 -0.061 0.000 0.198 3 E C 1.964 178.513 176.600 -0.085 0.000 1.007 3 E CA 2.451 58.808 56.400 -0.071 0.000 0.845 3 E CB -0.452 29.220 29.700 -0.046 0.000 0.766 3 E HN 0.396 8.686 8.360 -0.078 0.024 0.507 4 E N -0.752 119.378 120.200 -0.117 0.000 2.130 4 E HA -0.401 3.902 4.350 -0.077 0.000 0.196 4 E C 2.304 178.817 176.600 -0.146 0.000 0.998 4 E CA 3.205 59.532 56.400 -0.121 0.000 0.806 4 E CB -0.267 29.341 29.700 -0.153 0.000 0.738 4 E HN 0.525 8.613 8.360 -0.124 0.198 0.459 5 R N -1.407 118.935 120.500 -0.262 0.000 2.096 5 R HA -0.333 3.722 4.340 -0.475 0.000 0.240 5 R C 2.876 179.214 176.300 0.062 0.000 1.139 5 R CA 3.331 59.237 56.100 -0.323 0.000 0.952 5 R CB -0.699 29.252 30.300 -0.582 0.000 0.854 5 R HN -0.524 7.557 8.270 -0.290 0.015 0.436 6 Q N -1.963 117.857 119.800 0.033 0.000 1.990 6 Q HA -0.259 4.156 4.340 0.125 0.000 0.200 6 Q C 2.243 178.282 176.000 0.066 0.000 0.980 6 Q CA 2.416 58.264 55.803 0.076 0.000 0.832 6 Q CB -0.841 27.918 28.738 0.035 0.000 0.897 6 Q HN -0.407 7.762 8.270 -0.031 0.083 0.427 7 D N -0.410 120.008 120.400 0.029 0.000 2.097 7 D HA -0.277 4.382 4.640 0.032 0.000 0.197 7 D C 1.866 178.193 176.300 0.045 0.000 0.984 7 D CA 3.101 57.117 54.000 0.028 0.000 0.826 7 D CB 0.133 40.935 40.800 0.004 0.000 0.973 7 D HN -0.564 7.809 8.370 0.005 0.000 0.460 8 A N -0.362 122.479 122.820 0.036 0.000 1.849 8 A HA -0.334 4.008 4.320 0.036 0.000 0.217 8 A C 2.032 179.692 177.584 0.125 0.000 1.202 8 A CA 3.435 55.505 52.037 0.056 0.000 0.629 8 A CB -0.532 18.480 19.000 0.020 0.000 0.834 8 A HN 0.499 8.524 8.150 0.005 0.128 0.447 9 L N -3.811 117.533 121.223 0.201 0.000 2.081 9 L HA -0.374 4.119 4.340 0.255 0.000 0.212 9 L C 1.815 178.785 176.870 0.167 0.000 1.080 9 L CA 3.001 57.981 54.840 0.233 0.000 0.754 9 L CB -1.091 41.127 42.059 0.264 0.000 0.893 9 L HN -0.600 7.767 8.230 0.229 0.000 0.433 10 R N -1.142 119.424 120.500 0.109 0.000 2.091 10 R HA -0.448 3.914 4.340 0.038 0.000 0.238 10 R C 2.458 178.796 176.300 0.063 0.000 1.136 10 R CA 2.751 58.888 56.100 0.061 0.000 0.959 10 R CB -1.075 29.255 30.300 0.049 0.000 0.856 10 R HN -0.300 7.947 8.270 0.110 0.089 0.437 11 E N -1.058 119.191 120.200 0.082 0.000 2.114 11 E HA -0.382 4.003 4.350 0.057 0.000 0.199 11 E C 2.260 178.940 176.600 0.133 0.000 1.008 11 E CA 3.351 59.801 56.400 0.083 0.000 0.810 11 E CB -0.403 29.341 29.700 0.074 0.000 0.739 11 E HN -0.119 8.207 8.360 0.081 0.083 0.456 12 F N 0.118 120.034 119.950 -0.058 0.000 2.084 12 F HA -0.265 4.199 4.527 -0.106 0.000 0.296 12 F C 1.691 177.417 175.800 -0.123 0.000 1.111 12 F CA 1.930 59.860 58.000 -0.116 0.000 1.224 12 F CB -0.051 38.840 39.000 -0.182 0.000 0.991 12 F HN -0.586 7.759 8.300 0.251 0.106 0.471 13 V N 0.387 120.167 119.914 -0.222 0.000 2.636 13 V HA -0.585 3.314 4.120 -0.494 -0.076 0.258 13 V C 1.658 177.646 176.094 -0.176 0.000 1.092 13 V CA 3.627 65.753 62.300 -0.290 0.000 1.110 13 V CB -1.417 30.343 31.823 -0.104 0.000 0.685 13 V HN 0.698 8.696 8.190 -0.021 0.179 0.481 14 A N -2.628 120.145 122.820 -0.078 0.000 1.975 14 A HA -0.208 4.099 4.320 -0.022 0.000 0.215 14 A C 1.348 178.920 177.584 -0.020 0.000 1.170 14 A CA 2.558 54.580 52.037 -0.025 0.000 0.656 14 A CB -0.192 18.818 19.000 0.016 0.000 0.821 14 A HN 0.222 8.241 8.150 -0.034 0.111 0.449 15 V N -2.109 117.794 119.914 -0.017 0.000 2.331 15 V HA -0.106 4.063 4.120 0.083 0.000 0.242 15 V C 1.870 177.935 176.094 -0.048 0.000 1.034 15 V CA 2.951 65.281 62.300 0.051 0.000 1.027 15 V CB 0.232 32.185 31.823 0.217 0.000 0.667 15 V HN 0.086 8.096 8.190 -0.014 0.172 0.457 16 T N -4.151 110.145 114.554 -0.430 0.000 3.067 16 T HA -0.024 4.142 4.350 -0.307 0.000 0.257 16 T C 0.468 174.944 174.700 -0.373 0.000 1.105 16 T CA 2.088 63.728 62.100 -0.766 0.000 1.104 16 T CB 0.975 68.549 68.868 -2.157 0.000 0.925 16 T HN 0.279 8.018 8.240 -0.626 0.125 0.498 17 G N -0.100 108.541 108.800 -0.264 0.000 2.153 17 G HA2 -0.296 3.790 3.960 -0.053 0.000 0.252 17 G HA3 -0.296 3.690 3.960 0.043 0.000 0.252 17 G C -1.020 173.882 174.900 0.004 0.000 0.994 17 G CA 0.377 45.446 45.100 -0.052 0.000 0.698 17 G HN -0.763 7.188 8.290 -0.329 0.142 0.521 18 A N -1.571 121.173 122.820 -0.127 0.000 2.256 18 A HA -0.105 4.415 4.320 0.333 0.000 0.276 18 A C -1.390 176.235 177.584 0.068 0.000 1.259 18 A CA -0.134 51.975 52.037 0.120 0.000 0.813 18 A CB 0.958 20.026 19.000 0.112 0.000 1.200 18 A HN -0.431 7.396 8.150 -0.466 0.043 0.506 19 E N -0.869 119.406 120.200 0.126 0.000 2.204 19 E HA 0.044 4.433 4.350 0.065 0.000 0.276 19 E C 1.057 177.707 176.600 0.084 0.000 0.974 19 E CA -1.021 55.435 56.400 0.093 0.000 0.815 19 E CB 1.461 31.230 29.700 0.115 0.000 1.119 19 E HN -0.039 8.442 8.360 0.202 0.000 0.393 20 E N 4.027 124.263 120.200 0.061 0.000 2.172 20 E HA -0.547 3.835 4.350 0.053 0.000 0.213 20 E C 1.538 178.182 176.600 0.074 0.000 1.051 20 E CA 3.476 59.912 56.400 0.060 0.000 0.860 20 E CB -0.624 29.108 29.700 0.053 0.000 0.755 20 E HN 0.618 9.009 8.360 0.052 0.000 0.462 21 D N -2.555 117.899 120.400 0.091 0.000 2.162 21 D HA -0.183 4.478 4.640 0.036 0.000 0.205 21 D C 1.978 178.413 176.300 0.226 0.000 0.964 21 D CA 3.109 57.170 54.000 0.101 0.000 0.847 21 D CB -0.308 40.556 40.800 0.107 0.000 0.988 21 D HN 0.080 8.503 8.370 0.090 0.002 0.480 22 R N -0.892 119.778 120.500 0.284 0.000 2.080 22 R HA -0.368 4.285 4.340 0.521 0.000 0.236 22 R C 1.947 178.565 176.300 0.531 0.000 1.137 22 R CA 3.058 59.416 56.100 0.430 0.000 0.943 22 R CB -0.425 30.073 30.300 0.329 0.000 0.846 22 R HN -0.051 8.367 8.270 0.214 -0.020 0.431 23 A N -1.540 121.453 122.820 0.287 0.000 1.845 23 A HA -0.272 3.800 4.320 -0.413 0.000 0.215 23 A C 2.073 179.558 177.584 -0.164 0.000 1.195 23 A CA 3.086 55.080 52.037 -0.072 0.000 0.616 23 A CB -0.928 18.000 19.000 -0.120 0.000 0.832 23 A HN 0.255 8.526 8.150 0.201 0.000 0.443 24 R N -1.424 119.028 120.500 -0.080 0.000 2.204 24 R HA -0.394 3.663 4.340 -0.471 0.000 0.253 24 R C 2.714 178.811 176.300 -0.339 0.000 1.172 24 R CA 3.342 59.275 56.100 -0.279 0.000 0.994 24 R CB -0.351 29.883 30.300 -0.110 0.000 0.874 24 R HN -0.561 7.715 8.270 0.010 0.000 0.462 25 F N 0.114 120.001 119.950 -0.104 0.000 2.039 25 F HA -0.325 4.161 4.527 -0.068 0.000 0.294 25 F C 1.698 177.489 175.800 -0.015 0.000 1.130 25 F CA 3.579 61.570 58.000 -0.014 0.000 1.189 25 F CB 0.196 39.285 39.000 0.147 0.000 0.983 25 F HN -0.175 8.112 8.300 0.238 0.156 0.471 26 F N -4.289 115.777 119.950 0.193 0.000 2.754 26 F HA 0.105 4.655 4.527 0.038 0.000 0.297 26 F C 1.045 176.828 175.800 -0.029 0.000 1.122 26 F CA -0.235 57.814 58.000 0.082 0.000 1.400 26 F CB 0.140 39.234 39.000 0.156 0.000 1.117 26 F HN -0.566 8.228 8.300 0.825 0.000 0.587 27 L N 2.607 123.368 121.223 -0.769 0.000 1.994 27 L HA -0.278 3.542 4.340 -0.867 0.000 0.208 27 L C 1.654 178.025 176.870 -0.831 0.000 1.071 27 L CA 3.908 58.299 54.840 -0.749 0.000 0.745 27 L CB -0.237 41.553 42.059 -0.449 0.000 0.892 27 L HN 1.072 8.764 8.230 -0.607 0.175 0.431 28 E N -2.110 117.278 120.200 -1.355 0.000 2.046 28 E HA -0.256 2.190 4.350 -3.305 -0.079 0.190 28 E C 2.788 178.980 176.600 -0.680 0.000 0.982 28 E CA 2.582 57.763 56.400 -2.032 0.000 0.800 28 E CB -1.085 27.185 29.700 -2.383 0.000 0.756 28 E HN -0.485 7.046 8.360 -1.201 0.108 0.449 29 S N 1.162 116.625 115.700 -0.394 0.000 2.400 29 S HA -0.320 4.106 4.470 -0.072 0.000 0.234 29 S C 0.981 175.531 174.600 -0.083 0.000 1.049 29 S CA 2.590 60.720 58.200 -0.116 0.000 1.039 29 S CB -0.231 62.979 63.200 0.018 0.000 0.856 29 S HN -0.503 7.551 8.310 -0.426 0.000 0.465 30 A N -2.556 120.184 122.820 -0.134 0.000 2.345 30 A HA 0.223 4.525 4.320 -0.030 0.000 0.225 30 A C -0.405 177.137 177.584 -0.070 0.000 1.243 30 A CA -0.439 51.550 52.037 -0.080 0.000 0.875 30 A CB 0.467 19.414 19.000 -0.088 0.000 0.929 30 A HN -0.687 7.305 8.150 -0.229 0.021 0.502 31 G N -1.763 107.003 108.800 -0.057 0.000 2.270 31 G HA2 -0.213 3.978 3.960 0.385 0.000 0.224 31 G HA3 -0.213 3.817 3.960 0.117 0.000 0.224 31 G C -0.488 174.590 174.900 0.297 0.000 1.079 31 G CA -0.354 44.858 45.100 0.187 0.000 0.807 31 G HN 0.050 7.983 8.290 -0.176 0.251 0.492 32 W N -4.754 116.449 121.300 -0.162 0.000 6.502 32 W HA -0.543 3.933 4.660 -0.268 0.022 0.383 32 W C -1.135 175.215 176.519 -0.281 0.000 1.377 32 W CA 0.550 57.764 57.345 -0.217 0.000 1.064 32 W CB -1.945 27.433 29.460 -0.136 0.000 2.497 32 W HN 0.291 8.027 8.180 -0.527 0.127 1.636 33 D N -2.406 117.906 120.400 -0.146 0.000 2.283 33 D HA 0.105 4.670 4.640 -0.126 0.000 0.248 33 D C 0.545 176.572 176.300 -0.456 0.000 1.072 33 D CA -1.157 52.721 54.000 -0.203 0.000 0.929 33 D CB 2.111 42.832 40.800 -0.133 0.000 1.182 33 D HN -0.823 7.406 8.370 -0.161 0.044 0.433 34 L N 2.067 123.071 121.223 -0.365 0.000 2.253 34 L HA -0.029 3.733 4.340 -0.962 0.000 0.205 34 L C 2.087 178.785 176.870 -0.287 0.000 1.078 34 L CA 3.129 57.690 54.840 -0.465 0.000 0.805 34 L CB 0.028 41.977 42.059 -0.183 0.000 0.963 34 L HN 0.164 8.265 8.230 -0.216 0.000 0.459 35 Q N -1.078 118.626 119.800 -0.160 0.000 1.975 35 Q HA -0.304 4.014 4.340 -0.036 0.000 0.205 35 Q C 2.383 178.329 176.000 -0.091 0.000 0.990 35 Q CA 3.770 59.525 55.803 -0.079 0.000 0.845 35 Q CB -0.390 28.320 28.738 -0.048 0.000 0.913 35 Q HN 0.187 8.371 8.270 -0.143 0.000 0.420 36 I N -1.672 118.835 120.570 -0.105 0.000 2.133 36 I HA -0.384 3.768 4.170 -0.031 0.000 0.238 36 I C 0.648 176.724 176.117 -0.067 0.000 1.074 36 I CA 3.041 64.300 61.300 -0.068 0.000 1.342 36 I CB -0.303 37.661 38.000 -0.060 0.000 1.053 36 I HN -0.296 7.844 8.210 -0.116 0.000 0.404 37 A N -0.455 122.258 122.820 -0.179 0.000 1.971 37 A HA -0.385 4.075 4.320 0.233 0.000 0.222 37 A C 2.144 179.867 177.584 0.231 0.000 1.182 37 A CA 3.008 54.998 52.037 -0.079 0.000 0.649 37 A CB -1.050 17.336 19.000 -1.024 0.000 0.818 37 A HN -0.177 7.809 8.150 -0.274 0.000 0.458 38 L N -1.561 119.634 121.223 -0.047 0.000 1.988 38 L HA -0.349 3.959 4.340 -0.053 0.000 0.207 38 L C 2.271 178.863 176.870 -0.464 0.000 1.071 38 L CA 2.554 57.287 54.840 -0.179 0.000 0.744 38 L CB -0.156 41.823 42.059 -0.133 0.000 0.893 38 L HN -0.289 7.794 8.230 -0.222 0.014 0.433 39 A N -2.034 120.673 122.820 -0.188 0.000 1.958 39 A HA -0.527 3.802 4.320 0.014 0.000 0.221 39 A C 2.077 179.651 177.584 -0.018 0.000 1.178 39 A CA 3.058 55.060 52.037 -0.057 0.000 0.642 39 A CB -1.233 17.779 19.000 0.018 0.000 0.816 39 A HN -0.276 7.812 8.150 -0.104 0.000 0.453 40 S N -1.065 114.655 115.700 0.034 0.000 2.344 40 S HA -0.374 4.118 4.470 0.037 0.000 0.217 40 S C 1.921 176.547 174.600 0.043 0.000 1.033 40 S CA 3.395 61.635 58.200 0.066 0.000 1.017 40 S CB 0.095 63.396 63.200 0.169 0.000 0.941 40 S HN -0.418 7.821 8.310 0.060 0.107 0.430 41 F N 1.284 121.120 119.950 -0.189 0.000 2.063 41 F HA -0.443 3.941 4.527 -0.239 0.000 0.298 41 F C 2.749 178.609 175.800 0.101 0.000 1.105 41 F CA 4.021 61.930 58.000 -0.152 0.000 1.215 41 F CB -0.037 38.874 39.000 -0.148 0.000 0.972 41 F HN -0.625 7.901 8.300 0.376 0.000 0.483 42 Y N -4.186 116.242 120.300 0.213 0.000 2.163 42 Y HA -0.304 4.291 4.550 0.076 0.000 0.288 42 Y C 2.638 178.556 175.900 0.031 0.000 1.136 42 Y CA 0.261 58.421 58.100 0.100 0.000 1.147 42 Y CB -0.970 37.563 38.460 0.122 0.000 0.987 42 Y HN -0.382 7.759 8.280 -0.238 -0.005 0.509 43 E N -2.793 117.520 120.200 0.189 0.000 2.416 43 E HA -0.143 4.256 4.350 0.083 0.000 0.189 43 E C 0.813 177.422 176.600 0.015 0.000 1.091 43 E CA 1.006 57.457 56.400 0.084 0.000 0.889 43 E CB -0.842 28.903 29.700 0.074 0.000 1.015 43 E HN 0.279 8.629 8.360 0.183 0.120 0.479 44 D N -0.627 119.761 120.400 -0.020 0.000 2.269 44 D HA -0.176 4.400 4.640 -0.108 0.000 0.208 44 D C 0.414 176.656 176.300 -0.098 0.000 0.963 44 D CA 1.159 55.093 54.000 -0.111 0.000 0.864 44 D CB 0.625 41.280 40.800 -0.242 0.000 0.936 44 D HN -0.179 7.967 8.370 0.022 0.237 0.505 45 G N -0.322 108.440 108.800 -0.063 0.000 3.716 45 G HA2 -0.024 3.909 3.960 -0.046 0.000 0.243 45 G HA3 -0.024 3.889 3.960 -0.078 0.000 0.243 45 G C -0.758 174.119 174.900 -0.037 0.000 3.921 45 G CA 0.039 45.104 45.100 -0.057 0.000 0.492 45 G HN -0.790 7.447 8.290 -0.034 0.033 0.256 46 G N 0.000 108.791 108.800 -0.015 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.951 3.960 -0.014 0.000 0.244 46 G CA 0.000 45.096 45.100 -0.008 0.000 0.502 46 G HN 0.000 8.285 8.290 -0.008 0.000 0.925