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 1ea4_1_K DATA FIRST_RESID 1 DATA SEQUENCE MKKRLTITLS ESVLENLEKM AREMGLSKSA MISVALENYK KGQ 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 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 K N 1.699 122.100 120.400 0.001 0.000 3.095 2 K HA 0.201 4.521 4.320 -0.000 0.000 0.220 2 K C -0.454 176.146 176.600 0.000 0.000 1.216 2 K CA -0.258 56.030 56.287 0.001 0.000 1.167 2 K CB 0.289 32.789 32.500 0.001 0.000 1.199 2 K HN 0.488 nan 8.250 nan 0.000 0.458 3 K N 1.903 122.303 120.400 0.000 0.000 2.585 3 K HA -0.198 4.122 4.320 -0.000 0.000 0.271 3 K C 0.609 177.209 176.600 -0.001 0.000 0.994 3 K CA 1.078 57.364 56.287 -0.000 0.000 1.085 3 K CB 0.184 32.684 32.500 -0.000 0.000 0.802 3 K HN 0.422 nan 8.250 nan 0.000 0.476 4 R N 1.630 122.129 120.500 -0.002 0.000 2.778 4 R HA 0.785 5.125 4.340 -0.000 0.000 0.277 4 R C -0.136 176.162 176.300 -0.003 0.000 0.977 4 R CA -1.173 54.926 56.100 -0.003 0.000 0.950 4 R CB 0.805 31.103 30.300 -0.002 0.000 1.165 4 R HN 0.498 nan 8.270 nan 0.000 0.474 5 L N -2.761 118.460 121.223 -0.004 0.000 2.653 5 L HA 0.555 4.895 4.340 -0.000 0.000 0.257 5 L C -1.230 175.636 176.870 -0.006 0.000 0.969 5 L CA -0.626 54.211 54.840 -0.005 0.000 0.869 5 L CB 2.331 44.387 42.059 -0.006 0.000 1.439 5 L HN 0.550 nan 8.230 nan 0.000 0.414 6 T N 3.210 117.760 114.554 -0.007 0.000 2.823 6 T HA 0.839 5.189 4.350 -0.000 0.000 0.279 6 T C -0.133 174.562 174.700 -0.009 0.000 0.998 6 T CA -0.297 61.798 62.100 -0.007 0.000 0.994 6 T CB 1.209 70.073 68.868 -0.006 0.000 0.960 6 T HN 0.786 nan 8.240 nan 0.000 0.448 7 I N -0.651 119.912 120.570 -0.010 0.000 3.264 7 I HA 0.858 5.028 4.170 -0.000 0.000 0.309 7 I C -0.835 175.274 176.117 -0.012 0.000 1.099 7 I CA -1.047 60.245 61.300 -0.013 0.000 0.989 7 I CB 2.506 40.496 38.000 -0.016 0.000 1.250 7 I HN 0.389 nan 8.210 nan 0.000 0.478 8 T N 3.105 117.651 114.554 -0.014 0.000 2.881 8 T HA 0.763 5.113 4.350 -0.000 0.000 0.290 8 T C -0.710 173.981 174.700 -0.015 0.000 1.000 8 T CA -0.418 61.675 62.100 -0.012 0.000 0.978 8 T CB 1.798 70.659 68.868 -0.011 0.000 0.997 8 T HN 0.398 nan 8.240 nan 0.000 0.443 9 L N 1.126 122.341 121.223 -0.013 0.000 2.359 9 L HA 0.698 5.038 4.340 -0.000 0.000 0.256 9 L C 0.397 177.259 176.870 -0.012 0.000 1.026 9 L CA -0.968 53.863 54.840 -0.015 0.000 0.828 9 L CB 1.701 43.750 42.059 -0.016 0.000 1.406 9 L HN 0.664 nan 8.230 nan 0.000 0.413 10 S N 0.090 115.783 115.700 -0.012 0.000 2.537 10 S HA 0.031 4.501 4.470 -0.000 0.000 0.286 10 S C 1.235 175.830 174.600 -0.008 0.000 1.299 10 S CA 0.362 58.557 58.200 -0.010 0.000 1.067 10 S CB 0.252 63.446 63.200 -0.010 0.000 0.864 10 S HN 0.785 nan 8.310 nan 0.000 0.494 11 E N 4.229 124.425 120.200 -0.007 0.000 2.108 11 E HA -0.228 4.122 4.350 -0.000 0.000 0.203 11 E C 1.878 178.475 176.600 -0.006 0.000 1.022 11 E CA 1.931 58.327 56.400 -0.006 0.000 0.823 11 E CB -0.716 28.981 29.700 -0.005 0.000 0.744 11 E HN 0.717 nan 8.360 nan 0.000 0.456 12 S N -0.651 115.046 115.700 -0.005 0.000 2.377 12 S HA -0.197 4.273 4.470 -0.000 0.000 0.224 12 S C 2.008 176.605 174.600 -0.006 0.000 1.042 12 S CA 1.628 59.825 58.200 -0.005 0.000 1.086 12 S CB -0.523 62.675 63.200 -0.004 0.000 0.995 12 S HN 0.327 nan 8.310 nan 0.000 0.428 13 V N 2.003 121.912 119.914 -0.008 0.000 2.255 13 V HA -0.180 3.940 4.120 -0.000 0.000 0.247 13 V C 2.335 178.423 176.094 -0.009 0.000 1.051 13 V CA 2.162 64.456 62.300 -0.010 0.000 1.018 13 V CB -0.610 31.205 31.823 -0.014 0.000 0.641 13 V HN 0.563 nan 8.190 nan 0.000 0.445 14 L N -0.385 120.832 121.223 -0.009 0.000 1.990 14 L HA -0.290 4.050 4.340 -0.000 0.000 0.213 14 L C 2.577 179.443 176.870 -0.006 0.000 1.072 14 L CA 2.353 57.188 54.840 -0.008 0.000 0.755 14 L CB -0.378 41.676 42.059 -0.008 0.000 0.889 14 L HN 0.428 nan 8.230 nan 0.000 0.432 15 E N -0.173 120.024 120.200 -0.005 0.000 2.033 15 E HA -0.331 4.019 4.350 -0.000 0.000 0.199 15 E C 1.921 178.519 176.600 -0.003 0.000 1.011 15 E CA 1.955 58.353 56.400 -0.004 0.000 0.815 15 E CB -0.143 29.555 29.700 -0.003 0.000 0.755 15 E HN 0.526 nan 8.360 nan 0.000 0.451 16 N N 0.023 118.721 118.700 -0.003 0.000 2.060 16 N HA -0.223 4.517 4.740 -0.000 0.000 0.195 16 N C 1.831 177.340 175.510 -0.003 0.000 1.028 16 N CA 1.334 54.383 53.050 -0.002 0.000 0.861 16 N CB -0.209 38.276 38.487 -0.003 0.000 1.029 16 N HN 0.111 nan 8.380 nan 0.000 0.428 17 L N 1.309 122.530 121.223 -0.005 0.000 1.970 17 L HA -0.157 4.183 4.340 -0.000 0.000 0.212 17 L C 2.105 178.973 176.870 -0.003 0.000 1.071 17 L CA 1.990 56.827 54.840 -0.005 0.000 0.751 17 L CB -1.479 40.575 42.059 -0.008 0.000 0.889 17 L HN 0.182 nan 8.230 nan 0.000 0.432 18 E N 0.171 120.369 120.200 -0.004 0.000 2.114 18 E HA -0.305 4.045 4.350 -0.000 0.000 0.199 18 E C 2.233 178.833 176.600 -0.001 0.000 1.008 18 E CA 2.034 58.432 56.400 -0.003 0.000 0.810 18 E CB -0.341 29.357 29.700 -0.003 0.000 0.739 18 E HN 0.611 nan 8.360 nan 0.000 0.456 19 K N -0.435 119.964 120.400 -0.001 0.000 1.965 19 K HA -0.189 4.131 4.320 -0.000 0.000 0.218 19 K C 2.268 178.868 176.600 0.001 0.000 1.048 19 K CA 2.044 58.331 56.287 -0.000 0.000 0.960 19 K CB -0.320 32.180 32.500 0.000 0.000 0.732 19 K HN 0.146 nan 8.250 nan 0.000 0.444 20 M N 0.529 120.130 119.600 0.001 0.000 2.108 20 M HA -0.245 4.235 4.480 -0.000 0.000 0.257 20 M C 2.350 178.651 176.300 0.002 0.000 1.071 20 M CA 1.938 57.239 55.300 0.002 0.000 1.093 20 M CB -0.416 32.186 32.600 0.003 0.000 1.345 20 M HN 0.422 nan 8.290 nan 0.000 0.403 21 A N 0.038 122.858 122.820 0.001 0.000 1.858 21 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 21 A C 2.167 179.751 177.584 0.001 0.000 1.190 21 A CA 1.961 53.998 52.037 0.001 0.000 0.617 21 A CB -0.782 18.218 19.000 -0.001 0.000 0.827 21 A HN 0.466 nan 8.150 nan 0.000 0.443 22 R N -0.449 120.051 120.500 0.001 0.000 2.105 22 R HA -0.186 4.154 4.340 -0.000 0.000 0.239 22 R C 2.052 178.353 176.300 0.001 0.000 1.135 22 R CA 1.874 57.974 56.100 0.001 0.000 0.967 22 R CB -0.219 30.081 30.300 0.000 0.000 0.861 22 R HN 0.638 nan 8.270 nan 0.000 0.442 23 E N -0.148 120.053 120.200 0.002 0.000 2.077 23 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 23 E C 1.689 178.291 176.600 0.002 0.000 0.989 23 E CA 1.628 58.029 56.400 0.002 0.000 0.800 23 E CB 0.048 29.749 29.700 0.002 0.000 0.746 23 E HN 0.343 nan 8.360 nan 0.000 0.452 24 M N -0.804 118.797 119.600 0.003 0.000 2.561 24 M HA 0.181 4.661 4.480 -0.000 0.000 0.238 24 M C 0.762 177.064 176.300 0.003 0.000 1.131 24 M CA 0.517 55.819 55.300 0.003 0.000 1.046 24 M CB 0.552 33.155 32.600 0.004 0.000 1.532 24 M HN 0.227 nan 8.290 nan 0.000 0.497 25 G N 2.196 110.997 108.800 0.002 0.000 2.246 25 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.273 25 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.273 25 G C -0.340 174.561 174.900 0.002 0.000 1.055 25 G CA 0.047 45.148 45.100 0.002 0.000 0.851 25 G HN 0.454 nan 8.290 nan 0.000 0.500 26 L N -0.128 121.096 121.223 0.002 0.000 2.323 26 L HA 0.743 5.083 4.340 -0.000 0.000 0.265 26 L C 1.019 177.889 176.870 0.001 0.000 1.012 26 L CA -0.796 54.045 54.840 0.002 0.000 0.820 26 L CB 1.967 44.028 42.059 0.002 0.000 1.334 26 L HN 0.294 nan 8.230 nan 0.000 0.427 27 S N -0.406 115.294 115.700 0.001 0.000 2.593 27 S HA 0.211 4.681 4.470 -0.000 0.000 0.269 27 S C 0.708 175.308 174.600 -0.001 0.000 1.334 27 S CA -0.648 57.552 58.200 -0.000 0.000 1.015 27 S CB 1.205 64.404 63.200 -0.000 0.000 0.912 27 S HN 0.637 nan 8.310 nan 0.000 0.541 28 K N 1.131 121.529 120.400 -0.002 0.000 2.032 28 K HA -0.107 4.213 4.320 -0.000 0.000 0.209 28 K C 2.523 179.120 176.600 -0.004 0.000 1.048 28 K CA 1.712 57.996 56.287 -0.003 0.000 0.927 28 K CB -0.516 31.981 32.500 -0.005 0.000 0.712 28 K HN 0.575 nan 8.250 nan 0.000 0.441 29 S N 0.838 116.536 115.700 -0.003 0.000 2.359 29 S HA -0.245 4.225 4.470 -0.000 0.000 0.223 29 S C 2.150 176.750 174.600 -0.002 0.000 1.039 29 S CA 1.565 59.763 58.200 -0.003 0.000 1.042 29 S CB -0.408 62.791 63.200 -0.002 0.000 0.915 29 S HN 0.489 nan 8.310 nan 0.000 0.439 30 A N 1.219 124.039 122.820 -0.000 0.000 1.877 30 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 30 A C 2.120 179.705 177.584 0.002 0.000 1.186 30 A CA 2.029 54.067 52.037 0.002 0.000 0.620 30 A CB -0.736 18.265 19.000 0.002 0.000 0.822 30 A HN 0.441 nan 8.150 nan 0.000 0.443 31 M N 0.366 119.967 119.600 0.001 0.000 2.088 31 M HA -0.188 4.292 4.480 -0.000 0.000 0.256 31 M C 1.853 178.154 176.300 0.001 0.000 1.071 31 M CA 1.824 57.126 55.300 0.002 0.000 1.097 31 M CB -0.686 31.914 32.600 0.000 0.000 1.315 31 M HN 0.442 nan 8.290 nan 0.000 0.406 32 I N -1.308 119.260 120.570 -0.003 0.000 2.127 32 I HA -0.350 3.820 4.170 -0.000 0.000 0.241 32 I C 2.367 178.483 176.117 -0.001 0.000 1.075 32 I CA 1.622 62.918 61.300 -0.007 0.000 1.334 32 I CB -0.810 37.183 38.000 -0.011 0.000 1.040 32 I HN 0.309 nan 8.210 nan 0.000 0.405 33 S N 0.360 116.061 115.700 0.002 0.000 2.372 33 S HA -0.191 4.279 4.470 -0.000 0.000 0.227 33 S C 2.053 176.661 174.600 0.014 0.000 1.044 33 S CA 1.541 59.745 58.200 0.007 0.000 1.050 33 S CB -0.330 62.873 63.200 0.006 0.000 0.901 33 S HN 0.213 nan 8.310 nan 0.000 0.447 34 V N 1.822 121.744 119.914 0.013 0.000 2.214 34 V HA -0.301 3.819 4.120 -0.000 0.000 0.247 34 V C 2.618 178.729 176.094 0.028 0.000 1.051 34 V CA 2.036 64.347 62.300 0.018 0.000 1.003 34 V CB -1.386 30.445 31.823 0.014 0.000 0.635 34 V HN 0.585 nan 8.190 nan 0.000 0.447 35 A N -0.353 122.482 122.820 0.025 0.000 1.896 35 A HA -0.286 4.034 4.320 -0.000 0.000 0.220 35 A C 2.199 179.819 177.584 0.060 0.000 1.206 35 A CA 2.635 54.693 52.037 0.036 0.000 0.647 35 A CB -0.842 18.165 19.000 0.012 0.000 0.828 35 A HN 0.516 nan 8.150 nan 0.000 0.455 36 L N -1.154 120.090 121.223 0.035 0.000 1.956 36 L HA -0.260 4.080 4.340 -0.000 0.000 0.216 36 L C 2.828 179.756 176.870 0.097 0.000 1.073 36 L CA 1.970 56.840 54.840 0.051 0.000 0.762 36 L CB -0.741 41.330 42.059 0.020 0.000 0.889 36 L HN 0.440 nan 8.230 nan 0.000 0.433 37 E N 0.273 120.511 120.200 0.062 0.000 2.065 37 E HA -0.299 4.051 4.350 -0.000 0.000 0.201 37 E C 1.877 178.517 176.600 0.068 0.000 1.016 37 E CA 2.095 58.528 56.400 0.055 0.000 0.818 37 E CB -0.368 29.352 29.700 0.034 0.000 0.749 37 E HN 0.437 nan 8.360 nan 0.000 0.453 38 N N -0.103 118.638 118.700 0.068 0.000 2.011 38 N HA -0.265 4.475 4.740 -0.000 0.000 0.199 38 N C 1.949 177.520 175.510 0.100 0.000 1.047 38 N CA 2.080 55.171 53.050 0.068 0.000 0.863 38 N CB -0.746 37.781 38.487 0.066 0.000 1.056 38 N HN 0.221 nan 8.380 nan 0.000 0.427 39 Y N 1.083 121.383 120.300 -0.000 0.000 2.102 39 Y HA -0.300 4.250 4.550 -0.000 0.000 0.280 39 Y C 2.480 178.380 175.900 -0.000 0.000 1.178 39 Y CA 2.431 60.531 58.100 -0.000 0.000 1.146 39 Y CB -0.457 38.003 38.460 -0.000 0.000 0.968 39 Y HN 0.161 nan 8.280 nan 0.000 0.504 40 K N 0.282 120.777 120.400 0.159 0.000 2.009 40 K HA -0.233 4.087 4.320 -0.000 0.000 0.210 40 K C 2.022 178.598 176.600 -0.041 0.000 1.049 40 K CA 1.916 58.233 56.287 0.049 0.000 0.929 40 K CB -0.116 32.436 32.500 0.087 0.000 0.714 40 K HN 0.129 nan 8.250 nan 0.000 0.440 41 K N -0.289 120.102 120.400 -0.015 0.000 2.189 41 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 41 K C 1.901 178.465 176.600 -0.060 0.000 1.046 41 K CA 1.637 57.907 56.287 -0.028 0.000 0.928 41 K CB -0.734 31.760 32.500 -0.010 0.000 0.720 41 K HN 0.437 nan 8.250 nan 0.000 0.458 42 G N 0.537 109.275 108.800 -0.102 0.000 3.181 42 G HA2 0.064 4.024 3.960 -0.000 0.000 0.219 42 G HA3 0.064 4.024 3.960 -0.000 0.000 0.219 42 G C -0.310 174.488 174.900 -0.170 0.000 1.182 42 G CA -0.198 44.827 45.100 -0.125 0.000 0.791 42 G HN 0.223 nan 8.290 nan 0.000 0.537 43 Q N 0.000 119.699 119.800 -0.168 0.000 2.315 43 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 43 Q CA 0.000 55.707 55.803 -0.160 0.000 1.022 43 Q CB 0.000 28.678 28.738 -0.100 0.000 1.108 43 Q HN 0.000 nan 8.270 nan 0.000 0.481