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 3gtg_1_L DATA FIRST_RESID 25 DATA SEQUENCE ATLKYICAEC SSKLSLSRTD AVRCKDCGHR ILLKARTKRL VQFEAR 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.575 177.584 -0.015 0.000 1.274 25 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 25 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 26 T N 1.727 116.270 114.554 -0.019 0.000 11.819 26 T HA -0.262 4.086 4.350 -0.004 0.000 0.359 26 T C 0.899 175.579 174.700 -0.034 0.000 1.503 26 T CA 3.389 65.474 62.100 -0.025 0.000 2.035 26 T CB -2.090 66.766 68.868 -0.020 0.000 2.410 26 T HN 2.448 nan 8.240 nan 0.000 0.441 27 L N -1.670 119.535 121.223 -0.030 0.000 0.608 27 L HA -0.109 4.229 4.340 -0.004 0.000 0.356 27 L C 1.238 178.064 176.870 -0.073 0.000 1.037 27 L CA 1.401 56.221 54.840 -0.032 0.000 1.223 27 L CB -1.240 40.805 42.059 -0.023 0.000 0.050 27 L HN 0.808 nan 8.230 nan 0.000 0.097 28 K N -1.304 119.038 120.400 -0.097 0.000 2.641 28 K HA 0.335 4.653 4.320 -0.004 0.000 0.222 28 K C -0.022 176.392 176.600 -0.311 0.000 1.474 28 K CA 0.245 56.378 56.287 -0.256 0.000 0.873 28 K CB 0.265 32.593 32.500 -0.287 0.000 1.817 28 K HN 0.499 nan 8.250 nan 0.000 0.419 29 Y N 0.437 120.738 120.300 0.003 0.000 2.593 29 Y HA 0.535 5.083 4.550 -0.003 0.000 0.330 29 Y C 0.381 176.281 175.900 0.000 0.000 1.223 29 Y CA -0.870 57.232 58.100 0.003 0.000 1.350 29 Y CB 1.129 39.592 38.460 0.005 0.000 1.499 29 Y HN -0.055 nan 8.280 nan 0.000 0.554 30 I N 0.873 121.566 120.570 0.205 0.000 2.752 30 I HA 0.297 4.465 4.170 -0.004 0.000 0.295 30 I C -1.135 175.021 176.117 0.065 0.000 1.219 30 I CA -0.797 60.560 61.300 0.096 0.000 1.030 30 I CB 1.870 39.906 38.000 0.059 0.000 1.259 30 I HN 0.770 nan 8.210 nan 0.000 0.423 31 C N 4.000 123.317 119.300 0.028 0.000 2.349 31 C HA 0.940 5.397 4.460 -0.004 0.000 0.361 31 C C 0.598 175.558 174.990 -0.050 0.000 1.189 31 C CA -0.340 58.673 59.018 -0.008 0.000 2.155 31 C CB 1.067 28.806 27.740 -0.002 0.000 2.336 31 C HN 0.866 nan 8.230 nan 0.000 0.540 32 A N 0.831 123.585 122.820 -0.110 0.000 2.286 32 A HA 0.590 4.908 4.320 -0.004 0.000 0.286 32 A C 0.767 178.198 177.584 -0.255 0.000 1.097 32 A CA 0.489 52.429 52.037 -0.163 0.000 0.821 32 A CB -0.083 18.815 19.000 -0.170 0.000 1.076 32 A HN 1.221 nan 8.150 nan 0.000 0.490 33 E N -1.308 118.779 120.200 -0.188 0.000 4.976 33 E HA -0.305 4.043 4.350 -0.004 0.000 0.222 33 E C 0.976 177.524 176.600 -0.087 0.000 0.944 33 E CA 1.964 58.272 56.400 -0.154 0.000 1.778 33 E CB -1.813 27.746 29.700 -0.235 0.000 1.790 33 E HN 0.777 nan 8.360 nan 0.000 0.404 34 C N 0.117 119.367 119.300 -0.082 0.000 3.228 34 C HA 0.267 4.725 4.460 -0.004 0.000 0.290 34 C C 1.135 176.112 174.990 -0.022 0.000 1.301 34 C CA 0.125 59.123 59.018 -0.035 0.000 1.703 34 C CB 0.053 27.783 27.740 -0.016 0.000 2.141 34 C HN 0.401 nan 8.230 nan 0.000 0.656 35 S N 1.878 117.561 115.700 -0.029 0.000 3.425 35 S HA -0.191 4.277 4.470 -0.004 0.000 0.377 35 S C 0.316 174.914 174.600 -0.002 0.000 0.989 35 S CA 0.923 59.114 58.200 -0.014 0.000 1.183 35 S CB -1.065 62.127 63.200 -0.014 0.000 0.908 35 S HN 0.807 nan 8.310 nan 0.000 0.472 36 S N 0.531 116.233 115.700 0.003 0.000 2.480 36 S HA 0.461 4.929 4.470 -0.004 0.000 0.286 36 S C -0.175 174.439 174.600 0.024 0.000 1.180 36 S CA -0.850 57.357 58.200 0.013 0.000 1.075 36 S CB 0.561 63.770 63.200 0.015 0.000 0.996 36 S HN 0.372 nan 8.310 nan 0.000 0.487 37 K N 4.007 124.421 120.400 0.023 0.000 2.263 37 K HA 0.438 4.755 4.320 -0.004 0.000 0.282 37 K C -1.124 175.499 176.600 0.039 0.000 1.089 37 K CA -0.278 56.027 56.287 0.030 0.000 0.907 37 K CB 0.628 33.138 32.500 0.016 0.000 1.148 37 K HN 0.366 nan 8.250 nan 0.000 0.470 38 L N 1.148 122.411 121.223 0.067 0.000 2.330 38 L HA 0.444 4.782 4.340 -0.004 0.000 0.271 38 L C -0.053 176.877 176.870 0.100 0.000 1.013 38 L CA -0.314 54.574 54.840 0.080 0.000 0.816 38 L CB 2.174 44.288 42.059 0.092 0.000 1.287 38 L HN 0.438 nan 8.230 nan 0.000 0.435 39 S N 2.539 118.289 115.700 0.084 0.000 2.652 39 S HA 0.769 5.237 4.470 -0.004 0.000 0.252 39 S C -1.222 173.432 174.600 0.090 0.000 1.219 39 S CA -0.388 57.856 58.200 0.074 0.000 1.151 39 S CB -0.014 63.201 63.200 0.025 0.000 1.080 39 S HN 0.441 nan 8.310 nan 0.000 0.481 40 L N 3.469 124.784 121.223 0.153 0.000 2.431 40 L HA 0.630 4.967 4.340 -0.004 0.000 0.266 40 L C 0.269 177.232 176.870 0.155 0.000 0.978 40 L CA -0.592 54.321 54.840 0.122 0.000 0.822 40 L CB 2.450 44.565 42.059 0.092 0.000 1.310 40 L HN 0.645 nan 8.230 nan 0.000 0.409 41 S N 1.267 117.025 115.700 0.097 0.000 2.702 41 S HA 0.664 5.132 4.470 -0.004 0.000 0.272 41 S C -0.206 174.432 174.600 0.064 0.000 1.068 41 S CA -0.906 57.349 58.200 0.091 0.000 0.964 41 S CB 0.778 64.012 63.200 0.058 0.000 1.307 41 S HN 0.647 nan 8.310 nan 0.000 0.567 42 R N 0.311 120.840 120.500 0.048 0.000 2.623 42 R HA 0.404 4.742 4.340 -0.004 0.000 0.271 42 R C -0.304 176.010 176.300 0.023 0.000 1.043 42 R CA 0.874 56.993 56.100 0.032 0.000 1.083 42 R CB -1.311 29.005 30.300 0.028 0.000 0.974 42 R HN 0.744 nan 8.270 nan 0.000 0.436 43 T N 1.582 116.146 114.554 0.017 0.000 3.970 43 T HA -0.132 4.216 4.350 -0.004 0.000 0.361 43 T C -0.318 174.389 174.700 0.013 0.000 0.758 43 T CA 1.324 63.431 62.100 0.012 0.000 1.940 43 T CB -1.279 67.596 68.868 0.011 0.000 1.821 43 T HN 0.875 nan 8.240 nan 0.000 0.818 44 D N -1.066 119.342 120.400 0.014 0.000 2.530 44 D HA 0.514 5.152 4.640 -0.004 0.000 0.253 44 D C 1.070 177.374 176.300 0.006 0.000 1.338 44 D CA 0.955 54.965 54.000 0.016 0.000 0.806 44 D CB 0.571 41.389 40.800 0.030 0.000 1.160 44 D HN 0.909 nan 8.370 nan 0.000 0.514 45 A N -0.939 121.880 122.820 -0.001 0.000 6.082 45 A HA -0.205 4.113 4.320 -0.004 0.000 0.269 45 A C 0.181 177.749 177.584 -0.028 0.000 2.078 45 A CA 0.962 52.992 52.037 -0.012 0.000 0.711 45 A CB -1.129 17.866 19.000 -0.009 0.000 1.114 45 A HN 0.222 nan 8.150 nan 0.000 0.371 46 V N -0.870 119.023 119.914 -0.034 0.000 3.271 46 V HA 0.989 5.107 4.120 -0.004 0.000 0.305 46 V C 0.681 176.756 176.094 -0.031 0.000 1.303 46 V CA 0.242 62.510 62.300 -0.054 0.000 1.038 46 V CB 1.491 33.277 31.823 -0.062 0.000 1.197 46 V HN 1.843 nan 8.190 nan 0.000 0.478 47 R N -1.197 119.287 120.500 -0.026 0.000 4.883 47 R HA -0.083 4.255 4.340 -0.004 0.000 0.225 47 R C -1.405 174.898 176.300 0.005 0.000 0.679 47 R CA 0.248 56.345 56.100 -0.005 0.000 0.970 47 R CB -1.238 29.060 30.300 -0.004 0.000 1.349 47 R HN 0.981 nan 8.270 nan 0.000 0.479 48 C N 1.723 121.037 119.300 0.024 0.000 2.771 48 C HA 0.714 5.171 4.460 -0.004 0.000 0.333 48 C C -0.654 174.354 174.990 0.029 0.000 1.267 48 C CA -0.685 58.352 59.018 0.031 0.000 1.721 48 C CB 1.568 29.337 27.740 0.047 0.000 2.222 48 C HN 0.747 nan 8.230 nan 0.000 0.485 49 K N 2.544 122.961 120.400 0.029 0.000 2.310 49 K HA 0.352 4.670 4.320 -0.004 0.000 0.290 49 K C -0.391 176.224 176.600 0.025 0.000 1.077 49 K CA 0.770 57.072 56.287 0.024 0.000 0.922 49 K CB -0.084 32.429 32.500 0.023 0.000 1.057 49 K HN 0.731 nan 8.250 nan 0.000 0.479 50 D N 2.095 122.509 120.400 0.024 0.000 2.872 50 D HA -0.193 4.445 4.640 -0.004 0.000 0.248 50 D C -0.119 176.202 176.300 0.036 0.000 1.104 50 D CA 1.280 55.295 54.000 0.025 0.000 0.784 50 D CB -1.013 39.799 40.800 0.020 0.000 1.036 50 D HN 0.704 nan 8.370 nan 0.000 0.426 51 C N -2.936 116.392 119.300 0.046 0.000 5.468 51 C HA 0.601 5.059 4.460 -0.004 0.000 0.418 51 C C 2.163 177.202 174.990 0.081 0.000 1.014 51 C CA 0.296 59.363 59.018 0.082 0.000 2.406 51 C CB 0.089 27.893 27.740 0.107 0.000 2.716 51 C HN 1.228 nan 8.230 nan 0.000 0.410 52 G N 1.039 109.866 108.800 0.044 0.000 2.205 52 G HA2 -0.196 3.762 3.960 -0.004 0.000 0.261 52 G HA3 -0.196 3.762 3.960 -0.004 0.000 0.261 52 G C -0.109 174.767 174.900 -0.040 0.000 0.980 52 G CA 0.775 45.869 45.100 -0.010 0.000 0.632 52 G HN 0.915 nan 8.290 nan 0.000 0.533 53 H N 0.170 119.235 119.070 -0.008 0.000 2.732 53 H HA 0.408 4.961 4.556 -0.004 0.000 0.351 53 H C 1.316 176.633 175.328 -0.018 0.000 1.090 53 H CA 0.368 56.410 56.048 -0.011 0.000 1.431 53 H CB 0.813 30.570 29.762 -0.008 0.000 1.447 53 H HN 0.262 nan 8.280 nan 0.000 0.582 54 R N 2.352 122.902 120.500 0.083 0.000 2.509 54 R HA 0.201 4.538 4.340 -0.004 0.000 0.300 54 R C 0.129 176.445 176.300 0.027 0.000 0.985 54 R CA -0.078 56.040 56.100 0.030 0.000 1.092 54 R CB 0.278 30.574 30.300 -0.006 0.000 1.237 54 R HN 0.469 nan 8.270 nan 0.000 0.546 55 I N -0.865 119.750 120.570 0.074 0.000 2.321 55 I HA 0.426 4.593 4.170 -0.004 0.000 0.291 55 I C -0.718 175.398 176.117 -0.001 0.000 0.998 55 I CA -0.690 60.632 61.300 0.036 0.000 1.227 55 I CB 0.933 38.975 38.000 0.070 0.000 1.368 55 I HN -0.183 nan 8.210 nan 0.000 0.466 56 L N 6.425 127.626 121.223 -0.036 0.000 2.370 56 L HA 0.663 5.000 4.340 -0.004 0.000 0.266 56 L C -0.420 176.448 176.870 -0.004 0.000 1.002 56 L CA -0.532 54.281 54.840 -0.045 0.000 0.818 56 L CB 2.281 44.249 42.059 -0.151 0.000 1.325 56 L HN 0.624 nan 8.230 nan 0.000 0.418 57 L N 0.921 122.183 121.223 0.065 0.000 2.242 57 L HA 0.569 4.906 4.340 -0.004 0.000 0.261 57 L C 0.359 177.359 176.870 0.216 0.000 1.052 57 L CA -0.603 54.300 54.840 0.105 0.000 0.972 57 L CB 1.118 43.213 42.059 0.060 0.000 1.562 57 L HN 0.472 nan 8.230 nan 0.000 0.509 58 K N -0.737 119.751 120.400 0.148 0.000 2.517 58 K HA 0.458 4.776 4.320 -0.004 0.000 0.210 58 K C 0.490 177.106 176.600 0.027 0.000 1.166 58 K CA 0.718 57.075 56.287 0.118 0.000 1.030 58 K CB 0.895 33.461 32.500 0.111 0.000 0.974 58 K HN 0.718 nan 8.250 nan 0.000 0.585 59 A N 0.497 123.337 122.820 0.033 0.000 2.574 59 A HA -0.308 4.010 4.320 -0.004 0.000 0.314 59 A C 0.467 178.055 177.584 0.007 0.000 1.995 59 A CA 1.808 53.852 52.037 0.012 0.000 1.012 59 A CB -0.839 18.159 19.000 -0.003 0.000 1.432 59 A HN 0.366 nan 8.150 nan 0.000 0.667 60 R N -2.108 118.390 120.500 -0.003 0.000 2.907 60 R HA 0.638 4.976 4.340 -0.004 0.000 0.266 60 R C -1.284 175.012 176.300 -0.007 0.000 1.031 60 R CA 0.427 56.528 56.100 0.002 0.000 0.904 60 R CB 0.569 30.870 30.300 0.003 0.000 1.358 60 R HN 1.057 nan 8.270 nan 0.000 0.438 61 T N 0.344 114.899 114.554 0.002 0.000 2.908 61 T HA 0.406 4.754 4.350 -0.004 0.000 0.290 61 T C 0.127 174.828 174.700 0.001 0.000 1.034 61 T CA -0.896 61.202 62.100 -0.003 0.000 1.010 61 T CB 1.794 70.662 68.868 0.001 0.000 1.068 61 T HN 0.427 nan 8.240 nan 0.000 0.481 62 K N 0.439 120.837 120.400 -0.004 0.000 2.444 62 K HA 0.071 4.388 4.320 -0.004 0.000 0.193 62 K C 0.912 177.514 176.600 0.005 0.000 1.024 62 K CA 0.102 56.389 56.287 -0.001 0.000 1.077 62 K CB 0.135 32.631 32.500 -0.007 0.000 0.833 62 K HN 0.456 nan 8.250 nan 0.000 0.517 63 R N 1.826 122.330 120.500 0.007 0.000 2.608 63 R HA 0.176 4.514 4.340 -0.004 0.000 0.277 63 R C -0.822 175.491 176.300 0.023 0.000 1.341 63 R CA -0.210 55.896 56.100 0.011 0.000 1.199 63 R CB -0.396 29.909 30.300 0.007 0.000 1.156 63 R HN -0.035 nan 8.270 nan 0.000 0.558 64 L N 3.049 124.288 121.223 0.027 0.000 2.416 64 L HA 0.111 4.448 4.340 -0.004 0.000 0.272 64 L C 0.898 177.811 176.870 0.072 0.000 1.161 64 L CA -0.817 54.049 54.840 0.043 0.000 0.845 64 L CB 0.808 42.886 42.059 0.033 0.000 1.119 64 L HN 0.362 nan 8.230 nan 0.000 0.464 65 V N 0.900 120.884 119.914 0.117 0.000 2.843 65 V HA 0.173 4.290 4.120 -0.004 0.000 0.305 65 V C -0.016 176.239 176.094 0.268 0.000 1.065 65 V CA -0.499 61.921 62.300 0.199 0.000 1.116 65 V CB 0.753 32.800 31.823 0.372 0.000 0.968 65 V HN 0.865 nan 8.190 nan 0.000 0.487 66 Q N 1.768 121.697 119.800 0.214 0.000 2.377 66 Q HA 0.637 4.974 4.340 -0.004 0.000 0.271 66 Q C -1.930 174.194 176.000 0.207 0.000 1.077 66 Q CA -0.630 55.318 55.803 0.240 0.000 0.820 66 Q CB 2.282 31.077 28.738 0.094 0.000 1.347 66 Q HN 0.791 nan 8.270 nan 0.000 0.444 67 F N 0.912 120.861 119.950 -0.001 0.000 2.551 67 F HA 0.278 4.805 4.527 -0.001 0.000 0.316 67 F C -0.382 175.417 175.800 -0.001 0.000 1.089 67 F CA -0.949 57.051 58.000 -0.001 0.000 0.915 67 F CB 1.730 40.729 39.000 -0.001 0.000 1.186 67 F HN 0.428 nan 8.300 nan 0.000 0.456 68 E N 0.967 121.230 120.200 0.105 0.000 2.344 68 E HA 0.424 4.772 4.350 -0.004 0.000 0.270 68 E C -0.060 176.608 176.600 0.112 0.000 1.021 68 E CA -0.085 56.357 56.400 0.070 0.000 0.887 68 E CB 0.728 30.437 29.700 0.015 0.000 0.997 68 E HN 0.594 nan 8.360 nan 0.000 0.429 69 A N 4.666 127.533 122.820 0.078 0.000 2.579 69 A HA 0.132 4.450 4.320 -0.004 0.000 0.273 69 A C 0.148 177.761 177.584 0.048 0.000 1.363 69 A CA -0.165 51.913 52.037 0.068 0.000 0.953 69 A CB -0.160 18.870 19.000 0.049 0.000 1.034 69 A HN 0.429 nan 8.150 nan 0.000 0.536 70 R N 0.000 120.528 120.500 0.047 0.000 2.786 70 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 70 R CA 0.000 56.119 56.100 0.032 0.000 0.921 70 R CB 0.000 30.313 30.300 0.022 0.000 0.687 70 R HN 0.000 nan 8.270 nan 0.000 0.535