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 2gyc_1_Z DATA FIRST_RESID 27 DATA SEQUENCE LSVDKTSGEK HLRHHITADG YYRGRKVIA 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 27 L HA 0.000 nan 4.340 nan 0.000 0.249 27 L C 0.000 176.901 176.870 0.052 0.000 1.165 27 L CA 0.000 54.871 54.840 0.052 0.000 0.813 27 L CB 0.000 42.084 42.059 0.041 0.000 0.961 28 S N 0.922 116.657 115.700 0.059 0.000 2.429 28 S HA 0.718 5.188 4.470 -0.000 0.000 0.302 28 S C -0.216 174.443 174.600 0.099 0.000 1.115 28 S CA -0.299 57.935 58.200 0.057 0.000 1.095 28 S CB 1.168 64.396 63.200 0.045 0.000 0.987 28 S HN 0.077 nan 8.310 nan 0.000 0.474 29 V N 4.966 124.918 119.914 0.063 0.000 2.630 29 V HA 0.286 4.405 4.120 -0.000 0.000 0.305 29 V C 1.109 177.154 176.094 -0.082 0.000 1.046 29 V CA -0.632 61.691 62.300 0.039 0.000 0.934 29 V CB 1.750 33.525 31.823 -0.079 0.000 1.003 29 V HN 0.993 nan 8.190 nan 0.000 0.451 30 D N 3.325 123.600 120.400 -0.208 0.000 2.084 30 D HA -0.180 4.460 4.640 -0.000 0.000 0.231 30 D C 2.012 178.191 176.300 -0.201 0.000 1.023 30 D CA 1.838 55.744 54.000 -0.157 0.000 0.934 30 D CB 0.101 40.823 40.800 -0.130 0.000 1.205 30 D HN 0.594 nan 8.370 nan 0.000 0.485 31 K N 0.071 120.297 120.400 -0.290 0.000 1.973 31 K HA -0.066 4.254 4.320 -0.000 0.000 0.212 31 K C 1.619 178.114 176.600 -0.175 0.000 1.047 31 K CA 1.322 57.494 56.287 -0.192 0.000 0.937 31 K CB -1.599 30.792 32.500 -0.182 0.000 0.721 31 K HN 0.355 nan 8.250 nan 0.000 0.440 32 T N -0.294 114.121 114.554 -0.230 0.000 2.914 32 T HA 0.308 4.658 4.350 -0.000 0.000 0.313 32 T C -0.448 174.172 174.700 -0.134 0.000 1.137 32 T CA -0.515 61.492 62.100 -0.157 0.000 0.946 32 T CB 0.551 69.331 68.868 -0.146 0.000 1.558 32 T HN 0.394 nan 8.240 nan 0.000 0.565 33 S N -1.263 114.386 115.700 -0.085 0.000 2.541 33 S HA 0.752 5.222 4.470 -0.000 0.000 0.271 33 S C -0.102 174.486 174.600 -0.021 0.000 1.133 33 S CA -0.154 58.018 58.200 -0.046 0.000 0.876 33 S CB 1.516 64.698 63.200 -0.031 0.000 1.105 33 S HN 1.339 nan 8.310 nan 0.000 0.470 34 G N 1.562 110.366 108.800 0.007 0.000 2.233 34 G HA2 0.082 4.042 3.960 -0.000 0.000 0.162 34 G HA3 0.082 4.042 3.960 -0.000 0.000 0.162 34 G C -1.762 173.167 174.900 0.049 0.000 1.327 34 G CA -0.899 44.213 45.100 0.020 0.000 1.187 34 G HN 0.571 nan 8.290 nan 0.000 0.479 35 E N 1.573 121.805 120.200 0.054 0.000 2.502 35 E HA 0.405 4.755 4.350 -0.000 0.000 0.261 35 E C 0.313 176.992 176.600 0.132 0.000 0.974 35 E CA 0.910 57.358 56.400 0.080 0.000 0.936 35 E CB 1.227 30.969 29.700 0.069 0.000 0.926 35 E HN 0.785 nan 8.360 nan 0.000 0.459 36 K N 0.929 121.414 120.400 0.142 0.000 2.548 36 K HA 0.649 4.969 4.320 -0.000 0.000 0.282 36 K C -1.507 175.190 176.600 0.163 0.000 1.006 36 K CA -0.893 55.494 56.287 0.166 0.000 0.892 36 K CB 1.488 34.087 32.500 0.164 0.000 1.499 36 K HN 0.416 nan 8.250 nan 0.000 0.433 37 H N 0.376 119.397 119.070 -0.083 0.000 3.163 37 H HA 0.320 4.875 4.556 -0.000 0.000 0.322 37 H C -1.390 173.799 175.328 -0.232 0.000 1.047 37 H CA -0.674 55.250 56.048 -0.207 0.000 1.418 37 H CB 0.930 30.409 29.762 -0.471 0.000 2.016 37 H HN 0.565 nan 8.280 nan 0.000 0.454 38 L N 5.031 125.964 121.223 -0.483 0.000 2.994 38 L HA 0.194 4.534 4.340 -0.000 0.000 0.256 38 L C 1.270 177.896 176.870 -0.408 0.000 1.315 38 L CA 0.541 55.166 54.840 -0.358 0.000 1.143 38 L CB -0.856 41.050 42.059 -0.254 0.000 1.530 38 L HN 0.509 nan 8.230 nan 0.000 0.422 39 R N -1.593 118.649 120.500 -0.430 0.000 4.770 39 R HA 0.237 4.577 4.340 -0.000 0.000 0.106 39 R C 0.280 176.553 176.300 -0.046 0.000 0.672 39 R CA 0.204 56.165 56.100 -0.232 0.000 1.062 39 R CB 0.067 30.240 30.300 -0.212 0.000 1.509 39 R HN 0.510 nan 8.270 nan 0.000 0.407 40 H N 0.823 119.982 119.070 0.149 0.000 2.630 40 H HA 0.434 4.989 4.556 -0.000 0.000 0.343 40 H C 0.660 176.093 175.328 0.175 0.000 1.232 40 H CA -0.704 55.434 56.048 0.150 0.000 1.294 40 H CB -0.025 29.841 29.762 0.174 0.000 1.746 40 H HN 0.274 nan 8.280 nan 0.000 0.593 41 H N -0.590 118.656 119.070 0.294 0.000 2.172 41 H HA 0.330 4.886 4.556 -0.000 0.000 0.346 41 H C -0.403 175.035 175.328 0.184 0.000 1.901 41 H CA -0.792 55.281 56.048 0.040 0.000 1.403 41 H CB 0.526 30.266 29.762 -0.037 0.000 1.654 41 H HN 0.292 nan 8.280 nan 0.000 0.548 42 I N 0.233 120.845 120.570 0.070 0.000 2.730 42 I HA 0.064 4.234 4.170 -0.000 0.000 0.298 42 I C -0.057 175.965 176.117 -0.158 0.000 1.089 42 I CA -0.756 60.569 61.300 0.041 0.000 1.041 42 I CB 2.004 40.146 38.000 0.236 0.000 1.235 42 I HN 0.683 nan 8.210 nan 0.000 0.423 43 T N 5.047 119.522 114.554 -0.131 0.000 3.842 43 T HA 0.442 4.792 4.350 -0.000 0.000 0.267 43 T C 0.766 175.423 174.700 -0.073 0.000 1.173 43 T CA 0.417 62.434 62.100 -0.138 0.000 1.142 43 T CB -0.093 68.717 68.868 -0.097 0.000 1.191 43 T HN 0.810 nan 8.240 nan 0.000 0.895 44 A N 1.895 124.672 122.820 -0.072 0.000 2.018 44 A HA 0.346 4.666 4.320 -0.000 0.000 0.165 44 A C 0.906 178.458 177.584 -0.053 0.000 1.969 44 A CA 0.256 52.263 52.037 -0.050 0.000 1.528 44 A CB 0.336 19.313 19.000 -0.039 0.000 1.630 44 A HN 0.586 nan 8.150 nan 0.000 0.325 45 D N -2.388 117.982 120.400 -0.049 0.000 2.289 45 D HA 0.299 4.938 4.640 -0.000 0.000 0.586 45 D C 0.421 176.715 176.300 -0.009 0.000 0.915 45 D CA 1.684 55.662 54.000 -0.036 0.000 1.135 45 D CB 0.326 41.092 40.800 -0.057 0.000 1.488 45 D HN 1.546 nan 8.370 nan 0.000 0.398 46 G N 0.994 109.799 108.800 0.008 0.000 3.000 46 G HA2 0.182 4.142 3.960 -0.000 0.000 0.686 46 G HA3 0.182 4.142 3.960 -0.000 0.000 0.686 46 G C -0.536 174.373 174.900 0.015 0.000 1.114 46 G CA 0.346 45.458 45.100 0.021 0.000 0.902 46 G HN 0.870 nan 8.290 nan 0.000 0.564 47 Y N 0.298 120.298 120.300 -0.500 0.000 2.814 47 Y HA 0.682 5.232 4.550 -0.000 0.000 0.348 47 Y C 0.124 175.512 175.900 -0.854 0.000 1.245 47 Y CA -0.851 56.836 58.100 -0.688 0.000 1.086 47 Y CB 0.294 38.607 38.460 -0.245 0.000 1.373 47 Y HN 1.210 nan 8.280 nan 0.000 0.451 48 Y N -1.693 118.572 120.300 -0.058 0.000 2.580 48 Y HA 0.371 4.921 4.550 -0.000 0.000 0.299 48 Y C 1.277 177.184 175.900 0.013 0.000 0.980 48 Y CA -0.225 57.786 58.100 -0.148 0.000 0.956 48 Y CB 0.123 38.518 38.460 -0.109 0.000 1.397 48 Y HN 0.729 nan 8.280 nan 0.000 0.560 49 R N 0.611 121.365 120.500 0.424 0.000 1.964 49 R HA 0.162 4.502 4.340 -0.000 0.000 0.068 49 R C 1.244 177.696 176.300 0.253 0.000 0.690 49 R CA 0.670 56.922 56.100 0.253 0.000 2.117 49 R CB -0.466 29.926 30.300 0.153 0.000 1.033 49 R HN 0.402 nan 8.270 nan 0.000 0.513 50 G N 0.610 109.663 108.800 0.421 0.000 2.792 50 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.147 50 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.147 50 G C 0.717 175.749 174.900 0.220 0.000 1.838 50 G CA 1.077 46.362 45.100 0.309 0.000 0.980 50 G HN 0.236 nan 8.290 nan 0.000 0.436 51 R N -2.880 117.747 120.500 0.211 0.000 1.961 51 R HA 0.075 4.415 4.340 -0.000 0.000 0.056 51 R C 1.025 177.388 176.300 0.105 0.000 0.825 51 R CA -0.021 56.153 56.100 0.123 0.000 3.086 51 R CB -0.295 30.059 30.300 0.091 0.000 1.119 51 R HN 0.303 nan 8.270 nan 0.000 0.539 52 K N 0.664 121.145 120.400 0.135 0.000 2.863 52 K HA 0.325 4.645 4.320 -0.000 0.000 0.315 52 K C -0.270 176.399 176.600 0.114 0.000 1.051 52 K CA 0.738 57.093 56.287 0.113 0.000 1.028 52 K CB 0.266 32.837 32.500 0.117 0.000 1.129 52 K HN -0.083 nan 8.250 nan 0.000 0.459 53 V N 0.673 120.658 119.914 0.119 0.000 3.411 53 V HA -0.157 3.963 4.120 -0.000 0.000 0.484 53 V C -0.542 175.596 176.094 0.073 0.000 0.682 53 V CA 0.374 62.751 62.300 0.127 0.000 2.023 53 V CB -1.630 30.305 31.823 0.186 0.000 2.468 53 V HN 0.635 nan 8.190 nan 0.000 0.502 54 I N 1.914 122.519 120.570 0.058 0.000 3.170 54 I HA 1.092 5.262 4.170 -0.000 0.000 0.312 54 I C 0.221 176.346 176.117 0.013 0.000 1.085 54 I CA -0.391 60.925 61.300 0.027 0.000 0.999 54 I CB 1.863 39.877 38.000 0.024 0.000 1.233 54 I HN 0.905 nan 8.210 nan 0.000 0.467 55 A N 0.000 122.818 122.820 -0.003 0.000 0.000 55 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 55 A CA 0.000 52.029 52.037 -0.013 0.000 0.000 55 A CB 0.000 18.982 19.000 -0.029 0.000 0.000 55 A HN 0.000 nan 8.150 nan 0.000 0.000