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_F DATA FIRST_RESID 1 DATA SEQUENCE MKKRLTITLS ESVLENLEKM AREMGLSKSA MISVALENYK KGQEK 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 0.002 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 2.160 122.561 120.400 0.001 0.000 2.248 2 K HA 0.324 4.644 4.320 0.000 0.000 0.281 2 K C -1.344 175.256 176.600 0.001 0.000 1.054 2 K CA -0.191 56.097 56.287 0.002 0.000 0.903 2 K CB 0.791 33.292 32.500 0.001 0.000 1.077 2 K HN 0.183 nan 8.250 nan 0.000 0.474 3 K N 4.028 124.428 120.400 0.001 0.000 2.298 3 K HA 0.219 4.539 4.320 0.000 0.000 0.280 3 K C -0.146 176.454 176.600 0.000 0.000 1.032 3 K CA -0.234 56.054 56.287 0.001 0.000 0.958 3 K CB 0.930 33.431 32.500 0.001 0.000 0.978 3 K HN 0.651 nan 8.250 nan 0.000 0.472 4 R N 2.085 122.585 120.500 -0.000 0.000 2.787 4 R HA 0.785 5.125 4.340 0.000 0.000 0.271 4 R C -0.136 176.163 176.300 -0.002 0.000 0.993 4 R CA -1.031 55.068 56.100 -0.001 0.000 0.993 4 R CB 0.987 31.287 30.300 -0.001 0.000 1.155 4 R HN 0.584 nan 8.270 nan 0.000 0.486 5 L N -2.811 118.410 121.223 -0.003 0.000 2.653 5 L HA 0.661 5.001 4.340 0.000 0.000 0.257 5 L C -1.372 175.495 176.870 -0.005 0.000 0.969 5 L CA -0.854 53.983 54.840 -0.004 0.000 0.869 5 L CB 2.620 44.677 42.059 -0.004 0.000 1.439 5 L HN 0.532 nan 8.230 nan 0.000 0.414 6 T N 3.026 117.576 114.554 -0.005 0.000 2.856 6 T HA 0.800 5.150 4.350 0.000 0.000 0.283 6 T C -0.226 174.469 174.700 -0.008 0.000 1.008 6 T CA -0.381 61.715 62.100 -0.006 0.000 0.997 6 T CB 1.636 70.501 68.868 -0.005 0.000 0.992 6 T HN 0.694 nan 8.240 nan 0.000 0.454 7 I N -0.941 119.624 120.570 -0.009 0.000 3.322 7 I HA 0.840 5.010 4.170 0.000 0.000 0.313 7 I C -0.828 175.282 176.117 -0.012 0.000 1.129 7 I CA -0.991 60.302 61.300 -0.012 0.000 0.963 7 I CB 2.480 40.471 38.000 -0.015 0.000 1.273 7 I HN 0.357 nan 8.210 nan 0.000 0.473 8 T N 2.998 117.544 114.554 -0.014 0.000 2.861 8 T HA 0.728 5.078 4.350 0.000 0.000 0.287 8 T C -0.645 174.046 174.700 -0.015 0.000 1.003 8 T CA -0.466 61.627 62.100 -0.013 0.000 0.977 8 T CB 1.580 70.441 68.868 -0.011 0.000 0.996 8 T HN 0.405 nan 8.240 nan 0.000 0.448 9 L N 2.044 123.259 121.223 -0.014 0.000 2.422 9 L HA 0.558 4.898 4.340 0.000 0.000 0.264 9 L C 0.455 177.317 176.870 -0.013 0.000 0.984 9 L CA -1.243 53.587 54.840 -0.016 0.000 0.819 9 L CB 2.344 44.393 42.059 -0.017 0.000 1.330 9 L HN 0.744 nan 8.230 nan 0.000 0.410 10 S N -0.383 115.309 115.700 -0.014 0.000 2.549 10 S HA -0.005 4.465 4.470 0.000 0.000 0.286 10 S C 0.920 175.514 174.600 -0.010 0.000 1.314 10 S CA -0.235 57.959 58.200 -0.011 0.000 1.062 10 S CB 1.468 64.661 63.200 -0.011 0.000 0.865 10 S HN 0.758 nan 8.310 nan 0.000 0.498 11 E N 3.146 123.341 120.200 -0.008 0.000 2.108 11 E HA -0.233 4.117 4.350 0.000 0.000 0.203 11 E C 2.004 178.600 176.600 -0.007 0.000 1.022 11 E CA 2.133 58.529 56.400 -0.007 0.000 0.823 11 E CB -0.950 28.747 29.700 -0.005 0.000 0.744 11 E HN 0.813 nan 8.360 nan 0.000 0.456 12 S N -0.842 114.854 115.700 -0.007 0.000 2.404 12 S HA -0.246 4.224 4.470 0.000 0.000 0.230 12 S C 2.093 176.689 174.600 -0.008 0.000 1.046 12 S CA 2.343 60.539 58.200 -0.007 0.000 1.135 12 S CB -1.007 62.189 63.200 -0.007 0.000 1.056 12 S HN 0.207 nan 8.310 nan 0.000 0.426 13 V N 2.087 121.994 119.914 -0.010 0.000 2.220 13 V HA -0.229 3.891 4.120 0.000 0.000 0.250 13 V C 2.564 178.651 176.094 -0.012 0.000 1.056 13 V CA 2.439 64.731 62.300 -0.013 0.000 1.016 13 V CB -0.851 30.961 31.823 -0.018 0.000 0.639 13 V HN 0.631 nan 8.190 nan 0.000 0.446 14 L N -0.377 120.839 121.223 -0.011 0.000 1.997 14 L HA -0.356 3.984 4.340 0.000 0.000 0.227 14 L C 2.669 179.534 176.870 -0.007 0.000 1.087 14 L CA 2.634 57.468 54.840 -0.010 0.000 0.797 14 L CB -0.487 41.566 42.059 -0.009 0.000 0.902 14 L HN 0.532 nan 8.230 nan 0.000 0.441 15 E N -0.365 119.831 120.200 -0.006 0.000 2.065 15 E HA -0.297 4.053 4.350 0.000 0.000 0.201 15 E C 1.897 178.494 176.600 -0.004 0.000 1.016 15 E CA 1.872 58.269 56.400 -0.005 0.000 0.818 15 E CB -0.065 29.633 29.700 -0.004 0.000 0.749 15 E HN 0.534 nan 8.360 nan 0.000 0.453 16 N N 0.777 119.474 118.700 -0.005 0.000 2.061 16 N HA -0.218 4.522 4.740 0.000 0.000 0.193 16 N C 1.999 177.507 175.510 -0.004 0.000 1.030 16 N CA 1.249 54.297 53.050 -0.004 0.000 0.856 16 N CB -0.640 37.844 38.487 -0.005 0.000 1.023 16 N HN 0.191 nan 8.380 nan 0.000 0.424 17 L N 1.818 123.037 121.223 -0.006 0.000 1.944 17 L HA -0.234 4.106 4.340 0.000 0.000 0.218 17 L C 2.280 179.147 176.870 -0.004 0.000 1.075 17 L CA 1.950 56.786 54.840 -0.006 0.000 0.767 17 L CB -1.074 40.980 42.059 -0.009 0.000 0.890 17 L HN 0.125 nan 8.230 nan 0.000 0.434 18 E N -0.534 119.664 120.200 -0.004 0.000 2.172 18 E HA -0.370 3.980 4.350 0.000 0.000 0.213 18 E C 2.228 178.827 176.600 -0.002 0.000 1.051 18 E CA 2.514 58.912 56.400 -0.003 0.000 0.860 18 E CB -0.219 29.479 29.700 -0.003 0.000 0.755 18 E HN 0.490 nan 8.360 nan 0.000 0.462 19 K N -0.397 120.002 120.400 -0.002 0.000 1.973 19 K HA -0.154 4.166 4.320 0.000 0.000 0.212 19 K C 2.214 178.814 176.600 0.000 0.000 1.047 19 K CA 1.815 58.102 56.287 -0.001 0.000 0.937 19 K CB -0.170 32.330 32.500 -0.001 0.000 0.721 19 K HN 0.099 nan 8.250 nan 0.000 0.440 20 M N 0.357 119.957 119.600 0.000 0.000 2.089 20 M HA -0.272 4.208 4.480 0.000 0.000 0.257 20 M C 2.331 178.632 176.300 0.002 0.000 1.071 20 M CA 2.009 57.310 55.300 0.001 0.000 1.096 20 M CB -0.457 32.144 32.600 0.002 0.000 1.330 20 M HN 0.406 nan 8.290 nan 0.000 0.403 21 A N -0.085 122.735 122.820 0.001 0.000 1.858 21 A HA -0.219 4.101 4.320 0.000 0.000 0.216 21 A C 2.078 179.663 177.584 0.001 0.000 1.190 21 A CA 2.046 54.084 52.037 0.001 0.000 0.617 21 A CB -0.807 18.192 19.000 -0.000 0.000 0.827 21 A HN 0.430 nan 8.150 nan 0.000 0.443 22 R N -0.206 120.294 120.500 0.000 0.000 2.113 22 R HA -0.230 4.110 4.340 0.000 0.000 0.244 22 R C 2.166 178.467 176.300 0.001 0.000 1.142 22 R CA 2.232 58.332 56.100 0.000 0.000 0.953 22 R CB -0.329 29.971 30.300 0.000 0.000 0.860 22 R HN 0.758 nan 8.270 nan 0.000 0.438 23 E N -0.509 119.692 120.200 0.001 0.000 2.077 23 E HA -0.190 4.160 4.350 0.000 0.000 0.193 23 E C 1.777 178.379 176.600 0.002 0.000 0.989 23 E CA 1.391 57.792 56.400 0.002 0.000 0.800 23 E CB -0.049 29.652 29.700 0.002 0.000 0.746 23 E HN 0.391 nan 8.360 nan 0.000 0.452 24 M N -0.286 119.316 119.600 0.003 0.000 2.561 24 M HA 0.130 4.610 4.480 0.000 0.000 0.238 24 M C 0.723 177.024 176.300 0.003 0.000 1.131 24 M CA 0.397 55.699 55.300 0.003 0.000 1.046 24 M CB 0.588 33.191 32.600 0.004 0.000 1.532 24 M HN 0.247 nan 8.290 nan 0.000 0.497 25 G N 2.255 111.056 108.800 0.002 0.000 2.295 25 G HA2 -0.236 3.724 3.960 0.000 0.000 0.287 25 G HA3 -0.236 3.724 3.960 0.000 0.000 0.287 25 G C -0.370 174.531 174.900 0.002 0.000 1.055 25 G CA 0.093 45.194 45.100 0.002 0.000 0.922 25 G HN 0.437 nan 8.290 nan 0.000 0.503 26 L N -0.365 120.859 121.223 0.002 0.000 2.283 26 L HA 0.776 5.116 4.340 0.000 0.000 0.259 26 L C 1.023 177.893 176.870 0.001 0.000 1.027 26 L CA -0.703 54.138 54.840 0.002 0.000 0.828 26 L CB 1.962 44.023 42.059 0.003 0.000 1.380 26 L HN 0.343 nan 8.230 nan 0.000 0.425 27 S N -0.791 114.910 115.700 0.001 0.000 2.645 27 S HA 0.287 4.757 4.470 0.000 0.000 0.266 27 S C 0.643 175.243 174.600 -0.000 0.000 1.258 27 S CA -0.652 57.548 58.200 0.000 0.000 0.990 27 S CB 1.287 64.487 63.200 0.000 0.000 0.967 27 S HN 0.619 nan 8.310 nan 0.000 0.556 28 K N 0.908 121.307 120.400 -0.002 0.000 2.057 28 K HA -0.082 4.238 4.320 0.000 0.000 0.207 28 K C 2.472 179.070 176.600 -0.003 0.000 1.049 28 K CA 1.651 57.936 56.287 -0.003 0.000 0.931 28 K CB -0.541 31.956 32.500 -0.004 0.000 0.714 28 K HN 0.553 nan 8.250 nan 0.000 0.440 29 S N 0.998 116.697 115.700 -0.002 0.000 2.359 29 S HA -0.214 4.256 4.470 0.000 0.000 0.224 29 S C 2.155 176.755 174.600 0.000 0.000 1.035 29 S CA 1.399 59.597 58.200 -0.002 0.000 1.018 29 S CB -0.355 62.844 63.200 -0.001 0.000 0.876 29 S HN 0.468 nan 8.310 nan 0.000 0.448 30 A N 1.583 124.403 122.820 0.001 0.000 1.845 30 A HA -0.150 4.170 4.320 0.000 0.000 0.215 30 A C 2.129 179.716 177.584 0.004 0.000 1.195 30 A CA 2.070 54.109 52.037 0.003 0.000 0.616 30 A CB -0.832 18.170 19.000 0.003 0.000 0.832 30 A HN 0.429 nan 8.150 nan 0.000 0.443 31 M N 0.247 119.849 119.600 0.003 0.000 2.103 31 M HA -0.197 4.283 4.480 0.000 0.000 0.255 31 M C 1.837 178.139 176.300 0.003 0.000 1.074 31 M CA 1.845 57.147 55.300 0.003 0.000 1.090 31 M CB -0.804 31.797 32.600 0.001 0.000 1.325 31 M HN 0.435 nan 8.290 nan 0.000 0.403 32 I N -1.060 119.510 120.570 -0.001 0.000 2.163 32 I HA -0.339 3.831 4.170 0.000 0.000 0.243 32 I C 2.188 178.306 176.117 0.003 0.000 1.085 32 I CA 1.580 62.877 61.300 -0.004 0.000 1.347 32 I CB -0.695 37.300 38.000 -0.009 0.000 1.044 32 I HN 0.281 nan 8.210 nan 0.000 0.408 33 S N 0.386 116.089 115.700 0.006 0.000 2.359 33 S HA -0.164 4.306 4.470 0.000 0.000 0.224 33 S C 2.099 176.710 174.600 0.020 0.000 1.035 33 S CA 1.464 59.672 58.200 0.012 0.000 1.018 33 S CB -0.463 62.743 63.200 0.010 0.000 0.876 33 S HN 0.231 nan 8.310 nan 0.000 0.448 34 V N 2.230 122.155 119.914 0.018 0.000 2.237 34 V HA -0.235 3.885 4.120 0.000 0.000 0.245 34 V C 2.737 178.852 176.094 0.035 0.000 1.046 34 V CA 1.763 64.077 62.300 0.023 0.000 1.007 34 V CB -1.437 30.396 31.823 0.018 0.000 0.638 34 V HN 0.553 nan 8.190 nan 0.000 0.445 35 A N -0.110 122.729 122.820 0.031 0.000 1.915 35 A HA -0.262 4.058 4.320 0.000 0.000 0.220 35 A C 2.236 179.867 177.584 0.077 0.000 1.198 35 A CA 2.447 54.510 52.037 0.043 0.000 0.647 35 A CB -0.751 18.258 19.000 0.014 0.000 0.825 35 A HN 0.509 nan 8.150 nan 0.000 0.456 36 L N -1.063 120.194 121.223 0.056 0.000 1.970 36 L HA -0.210 4.130 4.340 0.000 0.000 0.212 36 L C 2.840 179.785 176.870 0.125 0.000 1.071 36 L CA 1.645 56.537 54.840 0.087 0.000 0.751 36 L CB -0.798 41.287 42.059 0.043 0.000 0.889 36 L HN 0.390 nan 8.230 nan 0.000 0.432 37 E N 0.258 120.502 120.200 0.075 0.000 2.033 37 E HA -0.272 4.078 4.350 0.000 0.000 0.199 37 E C 1.886 178.524 176.600 0.063 0.000 1.011 37 E CA 1.467 57.902 56.400 0.058 0.000 0.815 37 E CB -0.796 28.925 29.700 0.036 0.000 0.755 37 E HN 0.459 nan 8.360 nan 0.000 0.451 38 N N 0.626 119.366 118.700 0.065 0.000 2.037 38 N HA -0.254 4.486 4.740 0.000 0.000 0.196 38 N C 1.996 177.554 175.510 0.080 0.000 1.034 38 N CA 1.716 54.802 53.050 0.060 0.000 0.861 38 N CB -0.635 37.890 38.487 0.063 0.000 1.039 38 N HN 0.191 nan 8.380 nan 0.000 0.427 39 Y N 2.034 122.334 120.300 -0.000 0.000 2.053 39 Y HA -0.257 4.293 4.550 -0.000 0.000 0.277 39 Y C 2.792 178.692 175.900 -0.000 0.000 1.159 39 Y CA 2.762 60.862 58.100 -0.000 0.000 1.125 39 Y CB -0.636 37.825 38.460 -0.000 0.000 0.969 39 Y HN 0.179 nan 8.280 nan 0.000 0.492 40 K N 0.440 120.857 120.400 0.029 0.000 1.985 40 K HA -0.301 4.019 4.320 0.000 0.000 0.210 40 K C 2.293 178.825 176.600 -0.114 0.000 1.047 40 K CA 2.073 58.315 56.287 -0.075 0.000 0.932 40 K CB -0.452 32.074 32.500 0.043 0.000 0.716 40 K HN 0.187 nan 8.250 nan 0.000 0.439 41 K N 0.089 120.460 120.400 -0.050 0.000 2.127 41 K HA -0.138 4.182 4.320 0.000 0.000 0.208 41 K C 1.776 178.330 176.600 -0.077 0.000 1.047 41 K CA 1.864 58.124 56.287 -0.046 0.000 0.927 41 K CB -0.636 31.853 32.500 -0.019 0.000 0.716 41 K HN 0.469 nan 8.250 nan 0.000 0.450 42 G N -0.915 107.817 108.800 -0.114 0.000 2.920 42 G HA2 -0.124 3.836 3.960 0.000 0.000 0.208 42 G HA3 -0.124 3.836 3.960 0.000 0.000 0.208 42 G C 0.740 175.528 174.900 -0.187 0.000 1.159 42 G CA 0.112 45.135 45.100 -0.129 0.000 0.784 42 G HN 0.408 nan 8.290 nan 0.000 0.535 43 Q N -0.609 119.060 119.800 -0.220 0.000 2.038 43 Q HA 0.192 4.532 4.340 0.000 0.000 0.240 43 Q C 0.934 176.853 176.000 -0.135 0.000 0.831 43 Q CA -0.220 55.453 55.803 -0.217 0.000 1.068 43 Q CB 0.547 29.054 28.738 -0.386 0.000 1.241 43 Q HN 0.320 nan 8.270 nan 0.000 0.435 44 E N 1.639 121.780 120.200 -0.099 0.000 2.993 44 E HA -0.025 4.325 4.350 0.000 0.000 0.408 44 E C 0.268 176.841 176.600 -0.044 0.000 0.684 44 E CA 0.807 57.171 56.400 -0.060 0.000 2.506 44 E CB 0.151 29.823 29.700 -0.045 0.000 1.463 44 E HN 0.284 nan 8.360 nan 0.000 0.530 45 K N 0.000 120.380 120.400 -0.033 0.000 2.780 45 K HA 0.000 4.320 4.320 0.000 0.000 0.191 45 K CA 0.000 56.272 56.287 -0.025 0.000 0.838 45 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 45 K HN 0.000 nan 8.250 nan 0.000 0.543