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 3g6e_1_2 DATA FIRST_RESID 1 DATA SEQUENCE GKKSKATKKR LAKLDNQNSR VPAWVMLKTD RXXXRNHKRR HWRRNDTDE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.898 174.900 -0.004 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 K N 1.433 121.831 120.400 -0.003 0.000 2.240 2 K HA 0.317 4.637 4.320 -0.000 0.000 0.271 2 K C 0.179 176.778 176.600 -0.002 0.000 1.018 2 K CA -0.608 55.677 56.287 -0.003 0.000 0.874 2 K CB 2.117 34.615 32.500 -0.003 0.000 1.098 2 K HN 0.796 nan 8.250 nan 0.000 0.458 3 K N 0.026 120.424 120.400 -0.004 0.000 2.110 3 K HA 0.349 4.669 4.320 -0.000 0.000 0.263 3 K C 0.254 176.853 176.600 -0.002 0.000 0.975 3 K CA -0.628 55.658 56.287 -0.002 0.000 0.895 3 K CB 1.160 33.658 32.500 -0.003 0.000 1.060 3 K HN 0.511 nan 8.250 nan 0.000 0.448 4 S N 1.055 116.755 115.700 -0.001 0.000 2.686 4 S HA 0.121 4.591 4.470 -0.000 0.000 0.270 4 S C 0.974 175.573 174.600 -0.000 0.000 1.194 4 S CA -0.675 57.525 58.200 -0.000 0.000 0.990 4 S CB 1.347 64.547 63.200 0.001 0.000 1.029 4 S HN 0.846 nan 8.310 nan 0.000 0.560 5 K N -0.084 120.316 120.400 -0.000 0.000 2.097 5 K HA -0.041 4.279 4.320 -0.000 0.000 0.205 5 K C 2.174 178.774 176.600 0.001 0.000 1.050 5 K CA 1.145 57.432 56.287 -0.000 0.000 0.938 5 K CB -0.778 31.722 32.500 0.000 0.000 0.718 5 K HN 0.726 nan 8.250 nan 0.000 0.442 6 A N 0.289 123.110 122.820 0.002 0.000 1.929 6 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 6 A C 2.105 179.691 177.584 0.003 0.000 1.176 6 A CA 1.829 53.868 52.037 0.003 0.000 0.628 6 A CB -0.766 18.236 19.000 0.003 0.000 0.816 6 A HN 0.338 nan 8.150 nan 0.000 0.444 7 T N -0.387 114.169 114.554 0.003 0.000 2.788 7 T HA -0.129 4.221 4.350 -0.000 0.000 0.268 7 T C 1.959 176.660 174.700 0.003 0.000 1.044 7 T CA 1.736 63.838 62.100 0.003 0.000 1.139 7 T CB -0.133 68.737 68.868 0.003 0.000 0.867 7 T HN 0.586 nan 8.240 nan 0.000 0.454 8 K N 0.874 121.275 120.400 0.001 0.000 2.097 8 K HA -0.029 4.291 4.320 -0.000 0.000 0.205 8 K C 2.208 178.809 176.600 0.001 0.000 1.050 8 K CA 1.106 57.392 56.287 -0.001 0.000 0.938 8 K CB 0.056 32.554 32.500 -0.002 0.000 0.718 8 K HN 0.188 nan 8.250 nan 0.000 0.442 9 K N -0.042 120.359 120.400 0.002 0.000 2.097 9 K HA -0.074 4.246 4.320 -0.000 0.000 0.205 9 K C 2.219 178.823 176.600 0.006 0.000 1.050 9 K CA 1.163 57.452 56.287 0.004 0.000 0.938 9 K CB 0.022 32.524 32.500 0.004 0.000 0.718 9 K HN 0.089 nan 8.250 nan 0.000 0.442 10 R N 0.627 121.131 120.500 0.006 0.000 2.075 10 R HA -0.026 4.314 4.340 -0.000 0.000 0.232 10 R C 2.293 178.599 176.300 0.009 0.000 1.126 10 R CA 1.037 57.142 56.100 0.008 0.000 0.963 10 R CB -0.283 30.021 30.300 0.008 0.000 0.858 10 R HN 0.143 nan 8.270 nan 0.000 0.435 11 L N 0.070 121.298 121.223 0.008 0.000 2.141 11 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 11 L C 2.600 179.474 176.870 0.008 0.000 1.094 11 L CA 0.969 55.814 54.840 0.009 0.000 0.763 11 L CB -0.472 41.590 42.059 0.005 0.000 0.908 11 L HN 0.255 nan 8.230 nan 0.000 0.437 12 A N 0.058 122.881 122.820 0.006 0.000 1.898 12 A HA -0.239 4.081 4.320 -0.000 0.000 0.216 12 A C 2.398 179.988 177.584 0.009 0.000 1.181 12 A CA 1.793 53.833 52.037 0.005 0.000 0.620 12 A CB -0.370 18.632 19.000 0.004 0.000 0.819 12 A HN 0.299 nan 8.150 nan 0.000 0.442 13 K N -0.339 120.068 120.400 0.010 0.000 2.057 13 K HA -0.033 4.287 4.320 -0.000 0.000 0.206 13 K C 1.856 178.464 176.600 0.014 0.000 1.050 13 K CA 1.218 57.512 56.287 0.012 0.000 0.935 13 K CB -0.295 32.212 32.500 0.012 0.000 0.715 13 K HN 0.458 nan 8.250 nan 0.000 0.439 14 L N 0.774 122.007 121.223 0.016 0.000 2.131 14 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 14 L C 2.106 178.991 176.870 0.024 0.000 1.092 14 L CA 1.523 56.375 54.840 0.021 0.000 0.759 14 L CB -0.357 41.716 42.059 0.023 0.000 0.903 14 L HN 0.322 nan 8.230 nan 0.000 0.435 15 D N -0.390 120.022 120.400 0.021 0.000 2.149 15 D HA -0.198 4.442 4.640 -0.000 0.000 0.201 15 D C 1.998 178.310 176.300 0.020 0.000 0.972 15 D CA 0.947 54.960 54.000 0.022 0.000 0.835 15 D CB 0.034 40.842 40.800 0.014 0.000 0.966 15 D HN 0.156 nan 8.370 nan 0.000 0.476 16 N N -0.395 118.314 118.700 0.016 0.000 2.270 16 N HA -0.128 4.612 4.740 -0.000 0.000 0.181 16 N C 1.559 177.077 175.510 0.012 0.000 1.016 16 N CA 0.617 53.675 53.050 0.014 0.000 0.870 16 N CB 0.097 38.592 38.487 0.014 0.000 0.979 16 N HN 0.340 nan 8.380 nan 0.000 0.431 17 Q N 0.072 119.880 119.800 0.013 0.000 2.291 17 Q HA 0.020 4.360 4.340 -0.000 0.000 0.205 17 Q C 1.196 177.201 176.000 0.009 0.000 0.970 17 Q CA 0.491 56.300 55.803 0.010 0.000 0.876 17 Q CB -0.036 28.710 28.738 0.013 0.000 0.935 17 Q HN 0.336 nan 8.270 nan 0.000 0.455 18 N N 1.128 119.839 118.700 0.018 0.000 2.521 18 N HA -0.044 4.696 4.740 -0.000 0.000 0.188 18 N C -0.055 175.466 175.510 0.018 0.000 1.146 18 N CA 0.101 53.166 53.050 0.026 0.000 0.893 18 N CB 0.321 38.836 38.487 0.046 0.000 0.975 18 N HN 0.180 nan 8.380 nan 0.000 0.451 19 S N -0.278 115.425 115.700 0.005 0.000 2.632 19 S HA 0.276 4.746 4.470 -0.000 0.000 0.267 19 S C 0.376 174.960 174.600 -0.027 0.000 1.276 19 S CA -0.735 57.463 58.200 -0.004 0.000 0.998 19 S CB 2.108 65.306 63.200 -0.003 0.000 0.953 19 S HN 0.142 nan 8.310 nan 0.000 0.547 20 R N -0.200 120.280 120.500 -0.035 0.000 2.637 20 R HA 0.406 4.746 4.340 -0.000 0.000 0.269 20 R C -0.897 175.344 176.300 -0.097 0.000 1.089 20 R CA -0.592 55.471 56.100 -0.061 0.000 1.177 20 R CB 0.406 30.676 30.300 -0.051 0.000 1.091 20 R HN 0.607 nan 8.270 nan 0.000 0.540 21 V N 5.489 125.324 119.914 -0.131 0.000 2.439 21 V HA 0.131 4.251 4.120 -0.000 0.000 0.271 21 V C -1.649 174.312 176.094 -0.222 0.000 1.040 21 V CA -1.248 60.938 62.300 -0.190 0.000 1.002 21 V CB 0.517 32.225 31.823 -0.192 0.000 1.000 21 V HN 0.816 nan 8.190 nan 0.000 0.477 22 P HA 0.008 nan 4.420 nan 0.000 0.266 22 P C 0.833 177.931 177.300 -0.337 0.000 1.193 22 P CA 0.173 63.070 63.100 -0.339 0.000 0.770 22 P CB 0.855 32.240 31.700 -0.524 0.000 0.836 23 A N 4.131 126.872 122.820 -0.132 0.000 1.958 23 A HA -0.181 4.139 4.320 -0.000 0.000 0.221 23 A C 2.000 179.598 177.584 0.023 0.000 1.178 23 A CA 1.787 53.806 52.037 -0.030 0.000 0.642 23 A CB -1.525 17.507 19.000 0.052 0.000 0.816 23 A HN 0.859 nan 8.150 nan 0.000 0.453 24 W N -0.641 120.657 121.300 -0.003 0.000 2.467 24 W HA 0.039 4.699 4.660 -0.000 0.000 0.275 24 W C 1.179 177.697 176.519 -0.002 0.000 1.239 24 W CA 1.089 58.432 57.345 -0.002 0.000 1.266 24 W CB -1.037 28.423 29.460 -0.001 0.000 1.112 24 W HN 0.105 nan 8.180 nan 0.000 0.576 25 V N 2.245 121.942 119.914 -0.361 0.000 2.667 25 V HA -0.283 3.837 4.120 -0.000 0.000 0.252 25 V C 2.661 178.686 176.094 -0.114 0.000 1.065 25 V CA 1.604 63.712 62.300 -0.320 0.000 1.083 25 V CB -0.603 30.881 31.823 -0.564 0.000 0.692 25 V HN 0.047 nan 8.190 nan 0.000 0.468 26 M N -0.712 118.831 119.600 -0.096 0.000 2.254 26 M HA -0.031 4.449 4.480 -0.000 0.000 0.265 26 M C 2.079 178.382 176.300 0.005 0.000 1.066 26 M CA 1.708 56.981 55.300 -0.045 0.000 1.123 26 M CB -0.865 31.708 32.600 -0.045 0.000 1.388 26 M HN 0.303 nan 8.290 nan 0.000 0.425 27 L N -0.647 120.602 121.223 0.044 0.000 2.209 27 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 27 L C 2.566 179.482 176.870 0.076 0.000 1.094 27 L CA 0.739 55.618 54.840 0.065 0.000 0.790 27 L CB -0.485 41.630 42.059 0.094 0.000 0.932 27 L HN 0.266 nan 8.230 nan 0.000 0.447 28 K N 0.185 120.650 120.400 0.108 0.000 2.103 28 K HA -0.134 4.186 4.320 -0.000 0.000 0.204 28 K C 1.953 178.593 176.600 0.067 0.000 1.052 28 K CA 1.781 58.137 56.287 0.114 0.000 0.945 28 K CB 0.087 32.706 32.500 0.199 0.000 0.722 28 K HN 0.353 nan 8.250 nan 0.000 0.443 29 T N -1.759 112.819 114.554 0.040 0.000 3.081 29 T HA 0.019 4.369 4.350 -0.000 0.000 0.250 29 T C -0.144 174.566 174.700 0.018 0.000 1.100 29 T CA 0.167 62.280 62.100 0.022 0.000 1.038 29 T CB -0.028 68.841 68.868 0.001 0.000 0.962 29 T HN 0.175 nan 8.240 nan 0.000 0.516 30 D N 2.142 122.554 120.400 0.021 0.000 2.746 30 D HA -0.141 4.499 4.640 -0.000 0.000 0.241 30 D C 0.209 176.514 176.300 0.008 0.000 1.140 30 D CA 0.906 54.916 54.000 0.017 0.000 0.707 30 D CB -1.142 39.669 40.800 0.018 0.000 1.034 30 D HN 0.714 nan 8.370 nan 0.000 0.423 36 N N 1.784 120.275 118.700 -0.349 0.000 2.415 36 N HA 0.117 4.857 4.740 -0.000 0.000 0.246 36 N C 0.149 175.497 175.510 -0.270 0.000 1.078 36 N CA -0.052 52.820 53.050 -0.297 0.000 0.942 36 N CB 0.584 38.984 38.487 -0.145 0.000 1.140 36 N HN 0.538 nan 8.380 nan 0.000 0.501 37 H N 1.688 120.747 119.070 -0.019 0.000 2.551 37 H HA 0.146 4.702 4.556 0.000 0.000 0.266 37 H C 0.322 175.644 175.328 -0.009 0.000 0.977 37 H CA 0.632 56.671 56.048 -0.015 0.000 1.163 37 H CB 0.636 30.389 29.762 -0.015 0.000 1.381 37 H HN 0.407 nan 8.280 nan 0.000 0.581 38 K N 1.092 121.528 120.400 0.060 0.000 2.681 38 K HA 0.169 4.489 4.320 -0.000 0.000 0.211 38 K C -0.199 176.417 176.600 0.026 0.000 1.075 38 K CA -0.222 56.090 56.287 0.043 0.000 1.141 38 K CB 0.618 33.138 32.500 0.034 0.000 0.896 38 K HN 0.146 nan 8.250 nan 0.000 0.470 39 R N 2.043 122.555 120.500 0.020 0.000 2.343 39 R HA 0.095 4.435 4.340 -0.000 0.000 0.326 39 R C -0.019 176.304 176.300 0.039 0.000 1.055 39 R CA 0.209 56.322 56.100 0.021 0.000 0.961 39 R CB 0.366 30.668 30.300 0.004 0.000 0.978 39 R HN 0.076 nan 8.270 nan 0.000 0.443 40 R N 2.369 122.903 120.500 0.057 0.000 2.494 40 R HA 0.190 4.530 4.340 -0.000 0.000 0.305 40 R C -1.176 175.199 176.300 0.124 0.000 0.959 40 R CA -0.777 55.366 56.100 0.072 0.000 0.864 40 R CB 1.056 31.390 30.300 0.056 0.000 1.159 40 R HN 0.523 nan 8.270 nan 0.000 0.446 41 H N 3.695 122.754 119.070 -0.019 0.000 2.499 41 H HA 0.167 4.723 4.556 -0.000 0.000 0.340 41 H C 0.802 176.103 175.328 -0.045 0.000 1.148 41 H CA -0.647 55.364 56.048 -0.061 0.000 1.215 41 H CB 0.749 30.398 29.762 -0.188 0.000 1.529 41 H HN 0.721 nan 8.280 nan 0.000 0.510 42 W N 3.965 124.980 121.300 -0.474 0.000 2.402 42 W HA -0.043 4.617 4.660 0.000 0.000 0.286 42 W C 1.045 177.445 176.519 -0.199 0.000 1.221 42 W CA 0.615 57.781 57.345 -0.298 0.000 1.257 42 W CB -0.249 29.032 29.460 -0.298 0.000 1.120 42 W HN 0.532 nan 8.180 nan 0.000 0.551 43 R N 0.173 120.116 120.500 -0.928 0.000 2.072 43 R HA 0.055 4.395 4.340 -0.000 0.000 0.214 43 R C 2.710 178.876 176.300 -0.223 0.000 1.168 43 R CA 0.148 55.885 56.100 -0.605 0.000 1.020 43 R CB -0.167 29.511 30.300 -1.036 0.000 0.914 43 R HN -0.230 nan 8.270 nan 0.000 0.449 44 R N 0.815 121.257 120.500 -0.097 0.000 2.120 44 R HA 0.035 4.375 4.340 -0.000 0.000 0.234 44 R C 0.416 176.700 176.300 -0.028 0.000 1.123 44 R CA 0.875 56.945 56.100 -0.049 0.000 0.975 44 R CB -0.479 29.785 30.300 -0.059 0.000 0.866 44 R HN 0.324 nan 8.270 nan 0.000 0.446 45 N N 0.383 119.078 118.700 -0.008 0.000 2.563 45 N HA 0.127 4.867 4.740 -0.000 0.000 0.288 45 N C -1.123 174.391 175.510 0.006 0.000 1.246 45 N CA -0.454 52.599 53.050 0.005 0.000 0.946 45 N CB 1.399 39.902 38.487 0.026 0.000 1.213 45 N HN -0.098 nan 8.380 nan 0.000 0.578 46 D N -0.645 119.763 120.400 0.014 0.000 2.780 46 D HA 0.297 4.937 4.640 -0.000 0.000 0.242 46 D C -0.405 175.909 176.300 0.023 0.000 1.135 46 D CA -0.480 53.532 54.000 0.019 0.000 0.859 46 D CB 1.467 42.274 40.800 0.013 0.000 1.530 46 D HN 0.478 nan 8.370 nan 0.000 0.493 47 T N 0.520 115.090 114.554 0.027 0.000 2.867 47 T HA 0.454 4.804 4.350 -0.000 0.000 0.286 47 T C 0.267 174.979 174.700 0.020 0.000 1.022 47 T CA -0.664 61.451 62.100 0.025 0.000 0.933 47 T CB 0.811 69.696 68.868 0.029 0.000 1.280 47 T HN 0.192 nan 8.240 nan 0.000 0.566 48 D N 0.289 120.699 120.400 0.017 0.000 2.433 48 D HA 0.440 5.080 4.640 -0.000 0.000 0.255 48 D C 0.349 176.657 176.300 0.013 0.000 1.226 48 D CA 0.072 54.080 54.000 0.014 0.000 1.015 48 D CB 0.128 40.935 40.800 0.012 0.000 1.091 48 D HN 0.852 nan 8.370 nan 0.000 0.527 49 E N 0.000 120.207 120.200 0.011 0.000 2.725 49 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 49 E CA 0.000 56.406 56.400 0.010 0.000 0.976 49 E CB 0.000 29.706 29.700 0.009 0.000 0.812 49 E HN 0.000 nan 8.360 nan 0.000 0.440