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 3nmd_1_D DATA FIRST_RESID 2 DATA SEQUENCE GSLRDLQYAL QEKIEELRQR DALIDELELE LDQKDELIQX LQNELDKYRS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 2 G C 0.000 174.923 174.900 0.038 0.000 0.946 2 G CA 0.000 45.119 45.100 0.031 0.000 0.502 3 S N -0.333 115.384 115.700 0.028 0.000 2.402 3 S HA -0.036 4.434 4.470 0.001 0.000 0.229 3 S C 2.480 177.098 174.600 0.029 0.000 1.021 3 S CA 1.931 60.148 58.200 0.030 0.000 0.974 3 S CB -0.352 62.860 63.200 0.020 0.000 0.800 3 S HN 0.553 nan 8.310 nan 0.000 0.484 4 L N 2.478 123.713 121.223 0.019 0.000 2.042 4 L HA -0.049 4.291 4.340 0.001 0.000 0.210 4 L C 2.599 179.473 176.870 0.007 0.000 1.076 4 L CA 1.859 56.703 54.840 0.008 0.000 0.749 4 L CB -0.649 41.409 42.059 -0.000 0.000 0.893 4 L HN 0.236 nan 8.230 nan 0.000 0.432 5 R N -0.247 120.268 120.500 0.024 0.000 2.075 5 R HA -0.152 4.189 4.340 0.001 0.000 0.232 5 R C 1.737 178.113 176.300 0.127 0.000 1.126 5 R CA 1.939 58.063 56.100 0.039 0.000 0.963 5 R CB -0.763 29.586 30.300 0.081 0.000 0.858 5 R HN 0.430 nan 8.270 nan 0.000 0.435 6 D N 0.978 121.457 120.400 0.132 0.000 2.117 6 D HA -0.133 4.507 4.640 0.001 0.000 0.197 6 D C 2.095 178.468 176.300 0.121 0.000 0.987 6 D CA 1.002 55.093 54.000 0.152 0.000 0.829 6 D CB -0.191 40.660 40.800 0.084 0.000 0.961 6 D HN 0.261 nan 8.370 nan 0.000 0.460 7 L N 0.426 121.687 121.223 0.064 0.000 2.093 7 L HA -0.152 4.189 4.340 0.001 0.000 0.208 7 L C 2.506 179.391 176.870 0.025 0.000 1.085 7 L CA 0.965 55.829 54.840 0.039 0.000 0.755 7 L CB -0.306 41.764 42.059 0.018 0.000 0.904 7 L HN 0.005 nan 8.230 nan 0.000 0.435 8 Q N -1.123 118.671 119.800 -0.011 0.000 2.119 8 Q HA -0.199 4.142 4.340 0.001 0.000 0.201 8 Q C 2.139 178.093 176.000 -0.077 0.000 0.972 8 Q CA 1.535 57.292 55.803 -0.078 0.000 0.847 8 Q CB -0.105 28.538 28.738 -0.159 0.000 0.903 8 Q HN 0.430 nan 8.270 nan 0.000 0.433 9 Y N 0.284 120.584 120.300 0.000 0.000 2.200 9 Y HA -0.188 4.362 4.550 0.001 0.000 0.290 9 Y C 2.399 178.299 175.900 0.000 0.000 1.137 9 Y CA 1.047 59.147 58.100 0.000 0.000 1.163 9 Y CB -0.612 37.848 38.460 0.000 0.000 0.988 9 Y HN 0.129 nan 8.280 nan 0.000 0.518 10 A N -0.316 122.600 122.820 0.160 0.000 1.908 10 A HA -0.207 4.114 4.320 0.001 0.000 0.218 10 A C 2.196 179.815 177.584 0.058 0.000 1.181 10 A CA 1.777 53.866 52.037 0.088 0.000 0.627 10 A CB -1.080 17.957 19.000 0.062 0.000 0.818 10 A HN 0.407 nan 8.150 nan 0.000 0.445 11 L N -0.466 120.782 121.223 0.041 0.000 2.056 11 L HA -0.160 4.180 4.340 0.001 0.000 0.207 11 L C 2.406 179.290 176.870 0.023 0.000 1.078 11 L CA 2.025 56.877 54.840 0.020 0.000 0.749 11 L CB -0.767 41.293 42.059 0.002 0.000 0.901 11 L HN 0.381 nan 8.230 nan 0.000 0.433 12 Q N -0.080 119.739 119.800 0.032 0.000 2.096 12 Q HA -0.228 4.112 4.340 0.001 0.000 0.204 12 Q C 2.124 178.151 176.000 0.046 0.000 0.982 12 Q CA 1.952 57.777 55.803 0.036 0.000 0.850 12 Q CB -0.248 28.523 28.738 0.055 0.000 0.901 12 Q HN 0.675 nan 8.270 nan 0.000 0.422 13 E N 0.303 120.538 120.200 0.059 0.000 2.072 13 E HA -0.131 4.220 4.350 0.001 0.000 0.191 13 E C 2.035 178.653 176.600 0.029 0.000 0.985 13 E CA 0.560 56.987 56.400 0.045 0.000 0.801 13 E CB 0.095 29.822 29.700 0.046 0.000 0.750 13 E HN 0.149 nan 8.360 nan 0.000 0.452 14 K N 0.731 121.147 120.400 0.027 0.000 2.057 14 K HA -0.100 4.221 4.320 0.001 0.000 0.207 14 K C 2.152 178.761 176.600 0.014 0.000 1.049 14 K CA 0.802 57.100 56.287 0.018 0.000 0.931 14 K CB -0.277 32.233 32.500 0.016 0.000 0.714 14 K HN 0.206 nan 8.250 nan 0.000 0.440 15 I N 0.970 121.549 120.570 0.015 0.000 2.286 15 I HA -0.266 3.905 4.170 0.001 0.000 0.248 15 I C 2.474 178.598 176.117 0.012 0.000 1.115 15 I CA 1.185 62.491 61.300 0.011 0.000 1.392 15 I CB -0.161 37.844 38.000 0.008 0.000 1.065 15 I HN 0.145 nan 8.210 nan 0.000 0.418 16 E N 1.396 121.606 120.200 0.016 0.000 2.107 16 E HA -0.216 4.134 4.350 0.001 0.000 0.191 16 E C 1.916 178.523 176.600 0.012 0.000 0.982 16 E CA 1.466 57.874 56.400 0.015 0.000 0.809 16 E CB -0.063 29.649 29.700 0.019 0.000 0.756 16 E HN 0.425 nan 8.360 nan 0.000 0.459 17 E N 0.163 120.370 120.200 0.012 0.000 2.110 17 E HA -0.139 4.211 4.350 0.001 0.000 0.193 17 E C 2.129 178.734 176.600 0.008 0.000 0.988 17 E CA 0.912 57.317 56.400 0.010 0.000 0.804 17 E CB -0.162 29.544 29.700 0.010 0.000 0.745 17 E HN 0.293 nan 8.360 nan 0.000 0.458 18 L N 0.830 122.057 121.223 0.008 0.000 2.056 18 L HA -0.175 4.165 4.340 0.001 0.000 0.207 18 L C 2.711 179.584 176.870 0.005 0.000 1.078 18 L CA 1.173 56.016 54.840 0.006 0.000 0.749 18 L CB -0.199 41.863 42.059 0.006 0.000 0.901 18 L HN 0.114 nan 8.230 nan 0.000 0.433 19 R N -0.294 120.210 120.500 0.006 0.000 2.091 19 R HA -0.224 4.117 4.340 0.001 0.000 0.238 19 R C 2.173 178.476 176.300 0.005 0.000 1.136 19 R CA 1.775 57.878 56.100 0.005 0.000 0.959 19 R CB -0.094 30.210 30.300 0.006 0.000 0.856 19 R HN 0.528 nan 8.270 nan 0.000 0.437 20 Q N -0.581 119.222 119.800 0.006 0.000 2.079 20 Q HA -0.149 4.192 4.340 0.001 0.000 0.200 20 Q C 2.196 178.199 176.000 0.004 0.000 0.974 20 Q CA 1.339 57.145 55.803 0.005 0.000 0.840 20 Q CB -0.011 28.731 28.738 0.005 0.000 0.898 20 Q HN 0.121 nan 8.270 nan 0.000 0.430 21 R N 0.816 121.318 120.500 0.004 0.000 2.081 21 R HA -0.125 4.216 4.340 0.001 0.000 0.235 21 R C 1.670 177.972 176.300 0.003 0.000 1.131 21 R CA 1.575 57.677 56.100 0.004 0.000 0.960 21 R CB -0.269 30.033 30.300 0.004 0.000 0.856 21 R HN 0.265 nan 8.270 nan 0.000 0.436 22 D N -0.417 119.985 120.400 0.003 0.000 2.144 22 D HA -0.065 4.576 4.640 0.001 0.000 0.200 22 D C 1.635 177.937 176.300 0.003 0.000 0.978 22 D CA 1.465 55.467 54.000 0.003 0.000 0.833 22 D CB -0.151 40.651 40.800 0.003 0.000 0.961 22 D HN 0.276 nan 8.370 nan 0.000 0.470 23 A N 0.736 123.558 122.820 0.003 0.000 1.930 23 A HA -0.118 4.203 4.320 0.001 0.000 0.217 23 A C 2.127 179.713 177.584 0.003 0.000 1.175 23 A CA 0.779 52.818 52.037 0.003 0.000 0.627 23 A CB -0.559 18.443 19.000 0.003 0.000 0.815 23 A HN 0.236 nan 8.150 nan 0.000 0.443 24 L N -0.041 121.183 121.223 0.003 0.000 2.083 24 L HA -0.075 4.265 4.340 0.001 0.000 0.209 24 L C 2.145 179.016 176.870 0.002 0.000 1.083 24 L CA 1.655 56.497 54.840 0.002 0.000 0.752 24 L CB -0.442 41.618 42.059 0.002 0.000 0.899 24 L HN 0.420 nan 8.230 nan 0.000 0.433 25 I N -0.421 120.150 120.570 0.002 0.000 2.226 25 I HA -0.270 3.901 4.170 0.001 0.000 0.245 25 I C 2.029 178.147 176.117 0.002 0.000 1.100 25 I CA 1.237 62.538 61.300 0.002 0.000 1.374 25 I CB -0.531 37.470 38.000 0.002 0.000 1.057 25 I HN 0.264 nan 8.210 nan 0.000 0.413 26 D N 0.532 120.933 120.400 0.002 0.000 2.123 26 D HA -0.243 4.398 4.640 0.001 0.000 0.196 26 D C 2.028 178.329 176.300 0.002 0.000 0.992 26 D CA 1.372 55.373 54.000 0.002 0.000 0.833 26 D CB -0.221 40.580 40.800 0.002 0.000 0.954 26 D HN 0.306 nan 8.370 nan 0.000 0.455 27 E N 0.707 120.908 120.200 0.002 0.000 2.072 27 E HA -0.085 4.265 4.350 0.001 0.000 0.191 27 E C 2.212 178.813 176.600 0.002 0.000 0.985 27 E CA 0.723 57.124 56.400 0.002 0.000 0.801 27 E CB -0.452 29.249 29.700 0.002 0.000 0.750 27 E HN 0.256 nan 8.360 nan 0.000 0.452 28 L N 0.329 121.553 121.223 0.002 0.000 2.141 28 L HA -0.127 4.213 4.340 0.001 0.000 0.209 28 L C 2.435 179.305 176.870 0.001 0.000 1.094 28 L CA 1.494 56.335 54.840 0.001 0.000 0.763 28 L CB -0.420 41.640 42.059 0.001 0.000 0.908 28 L HN 0.204 nan 8.230 nan 0.000 0.437 29 E N -0.096 120.105 120.200 0.001 0.000 2.047 29 E HA -0.226 4.124 4.350 0.001 0.000 0.191 29 E C 2.175 178.776 176.600 0.002 0.000 0.987 29 E CA 0.874 57.275 56.400 0.001 0.000 0.799 29 E CB -0.086 29.615 29.700 0.001 0.000 0.752 29 E HN 0.205 nan 8.360 nan 0.000 0.449 30 L N 1.596 122.820 121.223 0.002 0.000 2.043 30 L HA -0.223 4.118 4.340 0.001 0.000 0.212 30 L C 2.034 178.905 176.870 0.002 0.000 1.075 30 L CA 1.758 56.599 54.840 0.002 0.000 0.752 30 L CB -0.628 41.432 42.059 0.002 0.000 0.891 30 L HN 0.140 nan 8.230 nan 0.000 0.432 31 E N -0.974 119.227 120.200 0.002 0.000 2.106 31 E HA -0.194 4.156 4.350 0.001 0.000 0.192 31 E C 2.358 178.959 176.600 0.002 0.000 0.984 31 E CA 0.751 57.152 56.400 0.002 0.000 0.806 31 E CB -0.187 29.514 29.700 0.001 0.000 0.750 31 E HN 0.420 nan 8.360 nan 0.000 0.458 32 L N 1.383 122.606 121.223 0.001 0.000 2.012 32 L HA -0.241 4.100 4.340 0.001 0.000 0.210 32 L C 2.026 178.897 176.870 0.002 0.000 1.073 32 L CA 1.150 55.991 54.840 0.001 0.000 0.748 32 L CB -0.385 41.675 42.059 0.001 0.000 0.891 32 L HN 0.098 nan 8.230 nan 0.000 0.431 33 D N -0.614 119.787 120.400 0.002 0.000 2.104 33 D HA -0.187 4.454 4.640 0.001 0.000 0.194 33 D C 2.336 178.638 176.300 0.002 0.000 0.994 33 D CA 1.024 55.025 54.000 0.002 0.000 0.830 33 D CB -0.227 40.575 40.800 0.002 0.000 0.959 33 D HN 0.321 nan 8.370 nan 0.000 0.452 34 Q N 0.671 120.473 119.800 0.002 0.000 2.167 34 Q HA -0.059 4.281 4.340 0.001 0.000 0.202 34 Q C 1.987 177.988 176.000 0.003 0.000 0.970 34 Q CA 0.801 56.605 55.803 0.003 0.000 0.855 34 Q CB -0.264 28.475 28.738 0.002 0.000 0.911 34 Q HN 0.393 nan 8.270 nan 0.000 0.438 35 K N 0.620 121.021 120.400 0.002 0.000 2.148 35 K HA -0.106 4.214 4.320 0.001 0.000 0.204 35 K C 1.494 178.095 176.600 0.003 0.000 1.050 35 K CA 0.967 57.256 56.287 0.002 0.000 0.942 35 K CB 0.113 32.614 32.500 0.001 0.000 0.724 35 K HN 0.160 nan 8.250 nan 0.000 0.446 36 D N 1.154 121.555 120.400 0.003 0.000 2.144 36 D HA -0.137 4.503 4.640 0.001 0.000 0.200 36 D C 1.608 177.911 176.300 0.004 0.000 0.978 36 D CA 1.127 55.129 54.000 0.003 0.000 0.833 36 D CB 0.018 40.820 40.800 0.003 0.000 0.961 36 D HN 0.291 nan 8.370 nan 0.000 0.470 37 E N 0.264 120.467 120.200 0.004 0.000 2.153 37 E HA -0.119 4.232 4.350 0.001 0.000 0.194 37 E C 2.186 178.789 176.600 0.006 0.000 0.988 37 E CA 0.245 56.648 56.400 0.005 0.000 0.811 37 E CB 0.014 29.717 29.700 0.004 0.000 0.746 37 E HN 0.231 nan 8.360 nan 0.000 0.466 38 L N 0.536 121.762 121.223 0.005 0.000 2.095 38 L HA -0.077 4.264 4.340 0.001 0.000 0.204 38 L C 2.158 179.031 176.870 0.006 0.000 1.080 38 L CA 0.782 55.625 54.840 0.005 0.000 0.759 38 L CB 0.035 42.097 42.059 0.004 0.000 0.914 38 L HN 0.112 nan 8.230 nan 0.000 0.439 39 I N -0.169 120.404 120.570 0.005 0.000 2.286 39 I HA -0.262 3.909 4.170 0.001 0.000 0.248 39 I C 1.663 177.784 176.117 0.007 0.000 1.115 39 I CA 0.660 61.963 61.300 0.005 0.000 1.392 39 I CB -0.140 37.862 38.000 0.004 0.000 1.065 39 I HN 0.433 nan 8.210 nan 0.000 0.418 43 Q N 0.215 120.028 119.800 0.021 0.000 2.119 43 Q HA -0.107 4.233 4.340 0.001 0.000 0.201 43 Q C 1.340 177.361 176.000 0.035 0.000 0.972 43 Q CA 1.646 57.464 55.803 0.024 0.000 0.847 43 Q CB 0.060 28.808 28.738 0.017 0.000 0.903 43 Q HN 0.494 nan 8.270 nan 0.000 0.433 44 N N 0.921 119.641 118.700 0.033 0.000 2.120 44 N HA -0.184 4.556 4.740 0.001 0.000 0.188 44 N C 1.543 177.085 175.510 0.055 0.000 1.024 44 N CA 1.118 54.188 53.050 0.035 0.000 0.852 44 N CB -0.179 38.323 38.487 0.025 0.000 1.003 44 N HN 0.340 nan 8.380 nan 0.000 0.424 45 E N 0.628 120.870 120.200 0.071 0.000 2.110 45 E HA -0.062 4.289 4.350 0.001 0.000 0.193 45 E C 1.964 178.690 176.600 0.209 0.000 0.988 45 E CA 0.570 57.046 56.400 0.126 0.000 0.804 45 E CB -0.061 29.711 29.700 0.120 0.000 0.745 45 E HN 0.255 nan 8.360 nan 0.000 0.458 46 L N 0.811 122.114 121.223 0.133 0.000 2.141 46 L HA -0.173 4.168 4.340 0.001 0.000 0.209 46 L C 1.743 178.698 176.870 0.141 0.000 1.094 46 L CA 0.977 55.896 54.840 0.132 0.000 0.763 46 L CB -0.163 41.925 42.059 0.049 0.000 0.908 46 L HN 0.166 nan 8.230 nan 0.000 0.437 47 D N 0.284 120.740 120.400 0.093 0.000 2.178 47 D HA -0.161 4.479 4.640 0.001 0.000 0.202 47 D C 2.394 178.730 176.300 0.059 0.000 0.974 47 D CA 1.549 55.587 54.000 0.064 0.000 0.841 47 D CB -0.016 40.806 40.800 0.037 0.000 0.953 47 D HN 0.265 nan 8.370 nan 0.000 0.478 48 K N 0.562 120.997 120.400 0.059 0.000 2.097 48 K HA -0.137 4.183 4.320 0.001 0.000 0.206 48 K C 1.414 177.963 176.600 -0.085 0.000 1.049 48 K CA 0.958 57.226 56.287 -0.033 0.000 0.933 48 K CB -1.562 30.888 32.500 -0.084 0.000 0.717 48 K HN 0.310 nan 8.250 nan 0.000 0.442 49 Y N 1.102 121.402 120.300 0.000 0.000 3.057 49 Y HA 0.252 4.802 4.550 0.000 0.000 0.389 49 Y C 0.120 176.020 175.900 0.000 0.000 1.049 49 Y CA 0.160 58.260 58.100 0.000 0.000 1.876 49 Y CB -0.272 38.188 38.460 0.000 0.000 1.918 49 Y HN 0.198 nan 8.280 nan 0.000 0.446 50 R N -0.362 120.182 120.500 0.073 0.000 3.172 50 R HA 0.234 4.575 4.340 0.001 0.000 0.259 50 R C -0.967 175.343 176.300 0.016 0.000 1.618 50 R CA -0.124 56.006 56.100 0.050 0.000 1.047 50 R CB 0.768 31.102 30.300 0.056 0.000 1.438 50 R HN 0.089 nan 8.270 nan 0.000 0.427 51 S N 0.000 115.703 115.700 0.004 0.000 0.000 51 S HA 0.000 4.471 4.470 0.001 0.000 0.000 51 S CA 0.000 58.206 58.200 0.011 0.000 0.000 51 S CB 0.000 63.207 63.200 0.011 0.000 0.000 51 S HN 0.000 nan 8.310 nan 0.000 0.000