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 3he5_1_D DATA FIRST_RESID 0 DATA SEQUENCE SARNAYLRKK IARLKKDNLQ LERDEQNLEK IIANLRDEIA RLENEVA 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.620 174.600 0.033 0.000 1.055 0 S CA 0.000 58.215 58.200 0.025 0.000 1.107 0 S CB 0.000 63.211 63.200 0.018 0.000 0.593 1 A N 1.475 124.315 122.820 0.033 0.000 1.930 1 A HA 0.150 4.470 4.320 -0.000 0.000 0.215 1 A C 1.876 179.509 177.584 0.082 0.000 1.176 1 A CA 1.703 53.767 52.037 0.046 0.000 0.632 1 A CB -0.579 18.437 19.000 0.027 0.000 0.819 1 A HN 0.430 nan 8.150 nan 0.000 0.445 2 R N -0.016 120.527 120.500 0.071 0.000 2.103 2 R HA -0.194 4.146 4.340 -0.000 0.000 0.242 2 R C 1.756 178.142 176.300 0.143 0.000 1.142 2 R CA 1.960 58.127 56.100 0.112 0.000 0.960 2 R CB -0.257 30.084 30.300 0.067 0.000 0.858 2 R HN 0.509 nan 8.270 nan 0.000 0.439 3 N N 0.148 118.897 118.700 0.082 0.000 2.142 3 N HA -0.122 4.618 4.740 -0.000 0.000 0.186 3 N C 1.495 177.033 175.510 0.047 0.000 1.023 3 N CA 1.559 54.641 53.050 0.055 0.000 0.852 3 N CB -0.384 38.123 38.487 0.033 0.000 0.998 3 N HN 0.311 nan 8.380 nan 0.000 0.424 4 A N -0.020 122.836 122.820 0.060 0.000 1.930 4 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 4 A C 2.147 179.767 177.584 0.059 0.000 1.175 4 A CA 1.024 53.089 52.037 0.047 0.000 0.627 4 A CB -0.911 18.119 19.000 0.050 0.000 0.815 4 A HN 0.438 nan 8.150 nan 0.000 0.443 5 Y N 0.527 120.827 120.300 -0.000 0.000 2.145 5 Y HA -0.151 4.399 4.550 -0.000 0.000 0.286 5 Y C 1.850 177.750 175.900 -0.000 0.000 1.145 5 Y CA 1.908 60.008 58.100 -0.000 0.000 1.148 5 Y CB -0.367 38.093 38.460 -0.000 0.000 0.981 5 Y HN 0.196 nan 8.280 nan 0.000 0.507 6 L N -0.116 120.987 121.223 -0.200 0.000 2.072 6 L HA -0.163 4.177 4.340 -0.000 0.000 0.205 6 L C 2.690 179.432 176.870 -0.213 0.000 1.079 6 L CA 1.261 55.934 54.840 -0.277 0.000 0.752 6 L CB -0.495 41.541 42.059 -0.038 0.000 0.906 6 L HN 0.134 nan 8.230 nan 0.000 0.436 7 R N 0.317 120.746 120.500 -0.118 0.000 2.083 7 R HA -0.179 4.161 4.340 -0.000 0.000 0.237 7 R C 2.293 178.528 176.300 -0.109 0.000 1.137 7 R CA 1.396 57.445 56.100 -0.086 0.000 0.951 7 R CB -0.326 29.948 30.300 -0.044 0.000 0.851 7 R HN 0.341 nan 8.270 nan 0.000 0.434 8 K N 0.587 120.911 120.400 -0.127 0.000 2.097 8 K HA -0.167 4.153 4.320 -0.000 0.000 0.205 8 K C 2.093 178.594 176.600 -0.165 0.000 1.050 8 K CA 1.213 57.430 56.287 -0.116 0.000 0.938 8 K CB -0.035 32.418 32.500 -0.078 0.000 0.718 8 K HN -0.091 nan 8.250 nan 0.000 0.442 9 K N 1.634 121.851 120.400 -0.304 0.000 2.057 9 K HA -0.057 4.263 4.320 -0.000 0.000 0.206 9 K C 1.718 178.213 176.600 -0.176 0.000 1.050 9 K CA 1.149 57.251 56.287 -0.308 0.000 0.935 9 K CB -0.173 31.975 32.500 -0.586 0.000 0.715 9 K HN 0.037 nan 8.250 nan 0.000 0.439 10 I N 0.615 121.089 120.570 -0.160 0.000 2.226 10 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 10 I C 2.200 178.276 176.117 -0.070 0.000 1.100 10 I CA 1.259 62.502 61.300 -0.095 0.000 1.374 10 I CB -0.334 37.619 38.000 -0.079 0.000 1.057 10 I HN 0.286 nan 8.210 nan 0.000 0.413 11 A N 0.607 123.385 122.820 -0.071 0.000 2.019 11 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 11 A C 2.347 179.906 177.584 -0.043 0.000 1.164 11 A CA 1.336 53.344 52.037 -0.049 0.000 0.644 11 A CB -0.456 18.517 19.000 -0.045 0.000 0.805 11 A HN 0.354 nan 8.150 nan 0.000 0.449 12 R N -0.788 119.680 120.500 -0.052 0.000 2.127 12 R HA 0.156 4.496 4.340 -0.000 0.000 0.217 12 R C 1.877 178.157 176.300 -0.032 0.000 1.074 12 R CA 0.889 56.966 56.100 -0.038 0.000 0.991 12 R CB -0.375 29.902 30.300 -0.039 0.000 0.895 12 R HN 0.461 nan 8.270 nan 0.000 0.450 13 L N 0.967 122.166 121.223 -0.040 0.000 2.093 13 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 13 L C 2.032 178.888 176.870 -0.023 0.000 1.085 13 L CA 1.463 56.285 54.840 -0.030 0.000 0.755 13 L CB -0.221 41.817 42.059 -0.035 0.000 0.904 13 L HN 0.110 nan 8.230 nan 0.000 0.435 14 K N -0.186 120.198 120.400 -0.025 0.000 2.217 14 K HA -0.101 4.219 4.320 -0.000 0.000 0.202 14 K C 2.016 178.606 176.600 -0.016 0.000 1.051 14 K CA 0.776 57.051 56.287 -0.020 0.000 0.952 14 K CB 0.052 32.539 32.500 -0.021 0.000 0.736 14 K HN 0.212 nan 8.250 nan 0.000 0.453 15 K N 0.667 121.056 120.400 -0.017 0.000 2.167 15 K HA -0.068 4.252 4.320 -0.000 0.000 0.203 15 K C 1.240 177.834 176.600 -0.011 0.000 1.052 15 K CA 0.966 57.245 56.287 -0.013 0.000 0.956 15 K CB 0.179 32.671 32.500 -0.013 0.000 0.735 15 K HN 0.061 nan 8.250 nan 0.000 0.451 16 D N 0.732 121.125 120.400 -0.012 0.000 2.097 16 D HA -0.185 4.455 4.640 -0.000 0.000 0.197 16 D C 1.595 177.891 176.300 -0.007 0.000 0.984 16 D CA 0.895 54.889 54.000 -0.009 0.000 0.826 16 D CB -0.348 40.446 40.800 -0.009 0.000 0.973 16 D HN 0.191 nan 8.370 nan 0.000 0.460 17 N N 0.779 119.474 118.700 -0.009 0.000 2.069 17 N HA -0.142 4.598 4.740 -0.000 0.000 0.191 17 N C 2.068 177.574 175.510 -0.006 0.000 1.031 17 N CA 0.763 53.808 53.050 -0.008 0.000 0.852 17 N CB -0.209 38.273 38.487 -0.009 0.000 1.018 17 N HN 0.163 nan 8.380 nan 0.000 0.423 18 L N 0.706 121.925 121.223 -0.007 0.000 2.079 18 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 18 L C 2.791 179.658 176.870 -0.005 0.000 1.081 18 L CA 1.263 56.099 54.840 -0.006 0.000 0.752 18 L CB -0.429 41.626 42.059 -0.007 0.000 0.896 18 L HN 0.283 nan 8.230 nan 0.000 0.433 19 Q N 0.341 120.138 119.800 -0.005 0.000 2.079 19 Q HA -0.152 4.187 4.340 -0.000 0.000 0.200 19 Q C 2.134 178.132 176.000 -0.003 0.000 0.974 19 Q CA 1.577 57.378 55.803 -0.004 0.000 0.840 19 Q CB -0.258 28.478 28.738 -0.004 0.000 0.898 19 Q HN 0.439 nan 8.270 nan 0.000 0.430 20 L N 0.264 121.486 121.223 -0.003 0.000 2.131 20 L HA -0.163 4.176 4.340 -0.000 0.000 0.210 20 L C 2.291 179.159 176.870 -0.002 0.000 1.092 20 L CA 1.364 56.202 54.840 -0.003 0.000 0.759 20 L CB -0.350 41.708 42.059 -0.003 0.000 0.903 20 L HN 0.301 nan 8.230 nan 0.000 0.435 21 E N -0.218 119.980 120.200 -0.003 0.000 2.072 21 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 21 E C 2.371 178.970 176.600 -0.002 0.000 0.985 21 E CA 0.861 57.260 56.400 -0.003 0.000 0.801 21 E CB -0.010 29.688 29.700 -0.003 0.000 0.750 21 E HN 0.426 nan 8.360 nan 0.000 0.452 22 R N 0.821 121.319 120.500 -0.003 0.000 2.081 22 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 22 R C 1.911 178.210 176.300 -0.002 0.000 1.131 22 R CA 1.354 57.453 56.100 -0.002 0.000 0.960 22 R CB -0.202 30.096 30.300 -0.002 0.000 0.856 22 R HN 0.170 nan 8.270 nan 0.000 0.436 23 D N 0.469 120.868 120.400 -0.002 0.000 2.116 23 D HA -0.208 4.432 4.640 -0.000 0.000 0.193 23 D C 1.723 178.022 176.300 -0.001 0.000 0.998 23 D CA 1.241 55.240 54.000 -0.001 0.000 0.836 23 D CB -0.197 40.603 40.800 -0.001 0.000 0.951 23 D HN 0.350 nan 8.370 nan 0.000 0.449 24 E N 0.065 120.264 120.200 -0.001 0.000 2.051 24 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 24 E C 2.030 178.630 176.600 -0.001 0.000 0.991 24 E CA 0.853 57.252 56.400 -0.001 0.000 0.799 24 E CB 0.190 29.889 29.700 -0.001 0.000 0.748 24 E HN 0.079 nan 8.360 nan 0.000 0.449 25 Q N 0.452 120.251 119.800 -0.001 0.000 2.096 25 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 25 Q C 1.824 177.824 176.000 -0.001 0.000 0.982 25 Q CA 1.182 56.984 55.803 -0.001 0.000 0.850 25 Q CB -0.352 28.385 28.738 -0.001 0.000 0.901 25 Q HN 0.350 nan 8.270 nan 0.000 0.422 26 N N 0.037 118.736 118.700 -0.001 0.000 2.354 26 N HA -0.018 4.722 4.740 -0.000 0.000 0.179 26 N C 1.924 177.433 175.510 -0.001 0.000 1.021 26 N CA 0.418 53.467 53.050 -0.001 0.000 0.887 26 N CB 0.049 38.536 38.487 -0.001 0.000 0.974 26 N HN 0.225 nan 8.380 nan 0.000 0.437 27 L N 1.335 122.557 121.223 -0.001 0.000 2.072 27 L HA -0.072 4.268 4.340 -0.000 0.000 0.205 27 L C 2.116 178.986 176.870 -0.000 0.000 1.079 27 L CA 1.008 55.848 54.840 -0.000 0.000 0.752 27 L CB -0.226 41.832 42.059 -0.000 0.000 0.906 27 L HN 0.106 nan 8.230 nan 0.000 0.436 28 E N 0.134 120.334 120.200 -0.001 0.000 2.077 28 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 28 E C 2.148 178.748 176.600 -0.001 0.000 0.989 28 E CA 1.092 57.492 56.400 -0.001 0.000 0.800 28 E CB -0.012 29.688 29.700 -0.001 0.000 0.746 28 E HN 0.384 nan 8.360 nan 0.000 0.452 29 K N 0.686 121.085 120.400 -0.001 0.000 2.026 29 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 29 K C 2.162 178.761 176.600 -0.000 0.000 1.048 29 K CA 1.071 57.358 56.287 -0.001 0.000 0.929 29 K CB -0.126 32.374 32.500 -0.001 0.000 0.713 29 K HN 0.084 nan 8.250 nan 0.000 0.439 30 I N 0.899 121.469 120.570 -0.000 0.000 2.208 30 I HA -0.322 3.848 4.170 -0.000 0.000 0.245 30 I C 2.182 178.299 176.117 -0.000 0.000 1.097 30 I CA 1.352 62.652 61.300 -0.000 0.000 1.363 30 I CB -0.270 37.729 38.000 -0.000 0.000 1.051 30 I HN 0.164 nan 8.210 nan 0.000 0.413 31 I N 0.540 121.110 120.570 -0.000 0.000 2.202 31 I HA -0.252 3.917 4.170 -0.000 0.000 0.242 31 I C 2.793 178.910 176.117 -0.000 0.000 1.091 31 I CA 1.274 62.574 61.300 -0.000 0.000 1.368 31 I CB -0.433 37.567 38.000 -0.000 0.000 1.058 31 I HN 0.167 nan 8.210 nan 0.000 0.410 32 A N 0.885 123.704 122.820 -0.000 0.000 1.933 32 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 32 A C 2.022 179.605 177.584 -0.000 0.000 1.175 32 A CA 1.910 53.947 52.037 -0.000 0.000 0.628 32 A CB -0.625 18.375 19.000 -0.000 0.000 0.814 32 A HN 0.413 nan 8.150 nan 0.000 0.444 33 N N -0.014 118.686 118.700 -0.000 0.000 2.216 33 N HA -0.035 4.705 4.740 -0.000 0.000 0.183 33 N C 1.599 177.108 175.510 -0.000 0.000 1.017 33 N CA 1.177 54.227 53.050 -0.000 0.000 0.861 33 N CB -0.436 38.051 38.487 -0.000 0.000 0.986 33 N HN 0.509 nan 8.380 nan 0.000 0.428 34 L N 0.627 121.850 121.223 -0.000 0.000 2.093 34 L HA -0.023 4.317 4.340 -0.000 0.000 0.208 34 L C 2.394 179.264 176.870 -0.000 0.000 1.085 34 L CA 0.861 55.701 54.840 -0.000 0.000 0.755 34 L CB -0.186 41.873 42.059 -0.000 0.000 0.904 34 L HN 0.072 nan 8.230 nan 0.000 0.435 35 R N -0.047 120.453 120.500 -0.000 0.000 2.075 35 R HA -0.190 4.150 4.340 -0.000 0.000 0.232 35 R C 1.918 178.218 176.300 -0.000 0.000 1.126 35 R CA 1.800 57.900 56.100 -0.000 0.000 0.963 35 R CB -0.455 29.845 30.300 -0.000 0.000 0.858 35 R HN 0.332 nan 8.270 nan 0.000 0.435 36 D N 0.714 121.114 120.400 -0.000 0.000 2.087 36 D HA -0.234 4.406 4.640 -0.000 0.000 0.192 36 D C 1.820 178.120 176.300 -0.000 0.000 0.993 36 D CA 1.698 55.698 54.000 -0.000 0.000 0.828 36 D CB 0.004 40.804 40.800 -0.000 0.000 0.968 36 D HN 0.217 nan 8.370 nan 0.000 0.448 37 E N -0.361 119.839 120.200 -0.000 0.000 2.070 37 E HA -0.217 4.133 4.350 -0.000 0.000 0.197 37 E C 2.324 178.924 176.600 -0.000 0.000 1.004 37 E CA 1.406 57.806 56.400 -0.000 0.000 0.805 37 E CB -0.282 29.418 29.700 -0.000 0.000 0.744 37 E HN 0.451 nan 8.360 nan 0.000 0.451 38 I N 0.677 121.247 120.570 -0.000 0.000 2.208 38 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 38 I C 2.530 178.647 176.117 -0.000 0.000 1.097 38 I CA 0.984 62.284 61.300 -0.000 0.000 1.363 38 I CB -0.361 37.639 38.000 -0.000 0.000 1.051 38 I HN 0.244 nan 8.210 nan 0.000 0.413 39 A N 0.842 123.662 122.820 -0.000 0.000 1.908 39 A HA -0.224 4.095 4.320 -0.000 0.000 0.218 39 A C 2.384 179.968 177.584 -0.000 0.000 1.181 39 A CA 1.647 53.684 52.037 -0.000 0.000 0.627 39 A CB -0.556 18.444 19.000 -0.000 0.000 0.818 39 A HN 0.339 nan 8.150 nan 0.000 0.445 40 R N -0.864 119.636 120.500 -0.000 0.000 2.115 40 R HA 0.098 4.438 4.340 -0.000 0.000 0.226 40 R C 1.960 178.260 176.300 -0.000 0.000 1.100 40 R CA 1.022 57.122 56.100 -0.000 0.000 0.980 40 R CB -0.355 29.945 30.300 -0.000 0.000 0.875 40 R HN 0.499 nan 8.270 nan 0.000 0.445 41 L N 0.525 121.748 121.223 -0.000 0.000 2.109 41 L HA -0.114 4.225 4.340 -0.000 0.000 0.207 41 L C 2.046 178.916 176.870 -0.000 0.000 1.086 41 L CA 1.270 56.110 54.840 -0.000 0.000 0.760 41 L CB -0.274 41.785 42.059 -0.000 0.000 0.910 41 L HN 0.165 nan 8.230 nan 0.000 0.437 42 E N 0.100 120.300 120.200 -0.000 0.000 2.209 42 E HA -0.205 4.145 4.350 -0.000 0.000 0.196 42 E C 1.694 178.294 176.600 -0.000 0.000 0.993 42 E CA 0.942 57.342 56.400 -0.000 0.000 0.819 42 E CB -0.099 29.601 29.700 -0.000 0.000 0.745 42 E HN 0.466 nan 8.360 nan 0.000 0.477 43 N N 0.626 119.326 118.700 -0.000 0.000 2.331 43 N HA -0.102 4.638 4.740 -0.000 0.000 0.180 43 N C 1.511 177.021 175.510 -0.000 0.000 1.019 43 N CA 0.673 53.723 53.050 -0.000 0.000 0.881 43 N CB 0.049 38.536 38.487 -0.000 0.000 0.972 43 N HN 0.155 nan 8.380 nan 0.000 0.435 44 E N 0.627 120.827 120.200 -0.000 0.000 2.106 44 E HA -0.089 4.261 4.350 -0.000 0.000 0.192 44 E C 2.187 178.787 176.600 -0.000 0.000 0.984 44 E CA 0.639 57.039 56.400 -0.000 0.000 0.806 44 E CB -0.505 29.195 29.700 -0.000 0.000 0.750 44 E HN 0.354 nan 8.360 nan 0.000 0.458 45 V N -0.786 119.128 119.914 0.000 0.000 2.295 45 V HA 0.021 4.140 4.120 -0.000 0.000 0.246 45 V C 1.212 177.306 176.094 0.000 0.000 1.049 45 V CA 1.363 63.663 62.300 0.000 0.000 1.024 45 V CB -0.624 31.199 31.823 0.000 0.000 0.648 45 V HN 0.129 nan 8.190 nan 0.000 0.447 46 A N 0.000 122.820 122.820 -0.000 0.000 0.000 46 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 46 A CA 0.000 52.037 52.037 -0.000 0.000 0.000 46 A CB 0.000 19.000 19.000 -0.000 0.000 0.000 46 A HN 0.000 nan 8.150 nan 0.000 0.000