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 1guu_1_A DATA FIRST_RESID 40 DATA SEQUENCE KTRWTREEDE KLKKLVEQNG TDDWKVIANY LPNRTDVQCQ HRWQKVLNPE 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 40 K HA 0.000 nan 4.320 nan 0.000 0.191 40 K C 0.000 176.597 176.600 -0.004 0.000 0.988 40 K CA 0.000 56.293 56.287 0.010 0.000 0.838 40 K CB 0.000 32.506 32.500 0.011 0.000 1.064 41 T N 1.017 115.548 114.554 -0.039 0.000 2.817 41 T HA 0.354 4.707 4.350 0.006 0.000 0.293 41 T C 0.181 174.835 174.700 -0.077 0.000 0.964 41 T CA -0.592 61.463 62.100 -0.074 0.000 1.085 41 T CB 0.384 69.171 68.868 -0.135 0.000 0.921 41 T HN 0.316 nan 8.240 nan 0.000 0.502 42 R N 3.423 123.908 120.500 -0.026 0.000 2.679 42 R HA 0.210 4.554 4.340 0.006 0.000 0.269 42 R C -0.936 175.370 176.300 0.010 0.000 1.076 42 R CA -0.620 55.511 56.100 0.052 0.000 1.160 42 R CB 0.473 30.813 30.300 0.066 0.000 1.054 42 R HN 0.538 nan 8.270 nan 0.000 0.507 43 W N 1.749 123.065 121.300 0.026 0.000 2.315 43 W HA 0.195 4.860 4.660 0.009 0.000 0.316 43 W C 0.456 176.993 176.519 0.031 0.000 1.211 43 W CA -0.053 57.312 57.345 0.034 0.000 1.201 43 W CB 1.586 31.071 29.460 0.041 0.000 1.184 43 W HN 0.699 nan 8.180 nan 0.000 0.544 44 T N -0.159 114.528 114.554 0.221 0.000 2.927 44 T HA 0.342 4.696 4.350 0.006 0.000 0.281 44 T C 1.019 175.832 174.700 0.189 0.000 0.998 44 T CA -0.743 61.448 62.100 0.152 0.000 1.019 44 T CB 1.702 70.617 68.868 0.077 0.000 1.061 44 T HN 0.352 nan 8.240 nan 0.000 0.518 45 R N 0.338 120.915 120.500 0.128 0.000 2.092 45 R HA -0.030 4.314 4.340 0.006 0.000 0.231 45 R C 2.312 178.686 176.300 0.123 0.000 1.119 45 R CA 1.876 58.045 56.100 0.116 0.000 0.970 45 R CB -0.845 29.501 30.300 0.078 0.000 0.864 45 R HN 0.942 nan 8.270 nan 0.000 0.440 46 E N 0.186 120.450 120.200 0.107 0.000 2.110 46 E HA -0.204 4.150 4.350 0.006 0.000 0.193 46 E C 1.434 178.118 176.600 0.140 0.000 0.988 46 E CA 1.356 57.816 56.400 0.099 0.000 0.804 46 E CB 0.031 29.774 29.700 0.070 0.000 0.745 46 E HN 0.458 nan 8.360 nan 0.000 0.458 47 E N 0.219 120.529 120.200 0.183 0.000 2.072 47 E HA -0.181 4.173 4.350 0.006 0.000 0.191 47 E C 1.820 178.659 176.600 0.398 0.000 0.985 47 E CA 1.197 57.764 56.400 0.278 0.000 0.801 47 E CB 0.004 29.868 29.700 0.274 0.000 0.750 47 E HN 0.312 nan 8.360 nan 0.000 0.452 48 D N 0.518 121.132 120.400 0.356 0.000 2.117 48 D HA -0.167 4.477 4.640 0.006 0.000 0.197 48 D C 1.893 178.302 176.300 0.181 0.000 0.987 48 D CA 1.010 55.152 54.000 0.237 0.000 0.829 48 D CB -0.114 40.772 40.800 0.144 0.000 0.961 48 D HN 0.055 nan 8.370 nan 0.000 0.460 49 E N 1.169 121.461 120.200 0.153 0.000 2.047 49 E HA -0.108 4.246 4.350 0.006 0.000 0.191 49 E C 1.830 178.504 176.600 0.123 0.000 0.987 49 E CA 1.141 57.611 56.400 0.118 0.000 0.799 49 E CB 0.046 29.800 29.700 0.090 0.000 0.752 49 E HN 0.147 nan 8.360 nan 0.000 0.449 50 K N -0.161 120.323 120.400 0.140 0.000 2.063 50 K HA -0.163 4.160 4.320 0.006 0.000 0.208 50 K C 2.152 178.842 176.600 0.150 0.000 1.048 50 K CA 1.269 57.633 56.287 0.128 0.000 0.928 50 K CB -0.357 32.228 32.500 0.142 0.000 0.713 50 K HN 0.127 nan 8.250 nan 0.000 0.442 51 L N 2.105 123.461 121.223 0.222 0.000 2.012 51 L HA -0.228 4.116 4.340 0.006 0.000 0.210 51 L C 1.830 178.816 176.870 0.194 0.000 1.073 51 L CA 1.895 56.883 54.840 0.245 0.000 0.748 51 L CB -0.288 41.956 42.059 0.308 0.000 0.891 51 L HN 0.015 nan 8.230 nan 0.000 0.431 52 K N -0.783 119.740 120.400 0.206 0.000 2.057 52 K HA -0.152 4.171 4.320 0.006 0.000 0.207 52 K C 2.041 178.712 176.600 0.118 0.000 1.049 52 K CA 1.372 57.787 56.287 0.213 0.000 0.931 52 K CB -0.147 32.461 32.500 0.180 0.000 0.714 52 K HN 0.166 nan 8.250 nan 0.000 0.440 53 K N 0.934 121.381 120.400 0.077 0.000 2.155 53 K HA -0.034 4.290 4.320 0.006 0.000 0.203 53 K C 2.116 178.703 176.600 -0.021 0.000 1.052 53 K CA 0.984 57.287 56.287 0.027 0.000 0.948 53 K CB -0.268 32.244 32.500 0.020 0.000 0.728 53 K HN 0.163 nan 8.250 nan 0.000 0.448 54 L N 0.502 121.713 121.223 -0.020 0.000 2.046 54 L HA -0.157 4.187 4.340 0.006 0.000 0.208 54 L C 2.323 179.104 176.870 -0.147 0.000 1.077 54 L CA 0.774 55.566 54.840 -0.080 0.000 0.747 54 L CB -0.407 41.638 42.059 -0.024 0.000 0.896 54 L HN -0.128 nan 8.230 nan 0.000 0.432 55 V N -0.607 119.207 119.914 -0.166 0.000 2.453 55 V HA -0.231 3.893 4.120 0.006 0.000 0.247 55 V C 2.421 178.391 176.094 -0.206 0.000 1.048 55 V CA 1.630 63.731 62.300 -0.330 0.000 1.049 55 V CB -0.319 31.197 31.823 -0.511 0.000 0.672 55 V HN 0.380 nan 8.190 nan 0.000 0.457 56 E N 0.376 120.530 120.200 -0.078 0.000 2.110 56 E HA -0.216 4.138 4.350 0.006 0.000 0.193 56 E C 2.236 178.795 176.600 -0.068 0.000 0.988 56 E CA 1.478 57.857 56.400 -0.036 0.000 0.804 56 E CB -0.137 29.570 29.700 0.012 0.000 0.745 56 E HN 0.691 nan 8.360 nan 0.000 0.458 57 Q N -0.845 118.902 119.800 -0.090 0.000 2.302 57 Q HA 0.106 4.450 4.340 0.006 0.000 0.202 57 Q C 1.342 177.269 176.000 -0.121 0.000 0.936 57 Q CA 0.802 56.548 55.803 -0.095 0.000 0.886 57 Q CB 0.273 28.951 28.738 -0.100 0.000 0.986 57 Q HN 0.248 nan 8.270 nan 0.000 0.487 58 N N -0.493 118.109 118.700 -0.164 0.000 2.273 58 N HA 0.119 4.862 4.740 0.006 0.000 0.192 58 N C 0.553 175.925 175.510 -0.229 0.000 1.132 58 N CA 0.894 53.834 53.050 -0.184 0.000 0.887 58 N CB 1.651 40.020 38.487 -0.197 0.000 1.048 58 N HN 0.195 nan 8.380 nan 0.000 0.490 59 G N 0.902 109.538 108.800 -0.273 0.000 2.760 59 G HA2 -0.260 3.704 3.960 0.006 0.000 0.246 59 G HA3 -0.260 3.704 3.960 0.006 0.000 0.246 59 G C 0.308 174.882 174.900 -0.544 0.000 1.359 59 G CA 0.145 45.056 45.100 -0.316 0.000 0.861 59 G HN 0.214 nan 8.290 nan 0.000 0.541 60 T N -3.364 110.855 114.554 -0.558 0.000 3.129 60 T HA 0.376 4.730 4.350 0.006 0.000 0.267 60 T C 0.979 175.323 174.700 -0.593 0.000 1.018 60 T CA 1.046 62.623 62.100 -0.871 0.000 0.903 60 T CB 0.507 68.972 68.868 -0.672 0.000 1.067 60 T HN 0.367 nan 8.240 nan 0.000 0.549 61 D N 1.945 122.130 120.400 -0.358 0.000 2.310 61 D HA 0.034 4.678 4.640 0.006 0.000 0.212 61 D C 0.235 176.424 176.300 -0.184 0.000 0.965 61 D CA 0.966 54.850 54.000 -0.194 0.000 0.879 61 D CB 0.117 40.841 40.800 -0.126 0.000 0.921 61 D HN 0.466 nan 8.370 nan 0.000 0.510 62 D N -1.143 119.076 120.400 -0.301 0.000 2.336 62 D HA 0.054 4.698 4.640 0.006 0.000 0.248 62 D C -0.089 176.061 176.300 -0.249 0.000 1.326 62 D CA -0.574 53.318 54.000 -0.179 0.000 0.973 62 D CB -0.009 40.726 40.800 -0.107 0.000 1.255 62 D HN -0.039 nan 8.370 nan 0.000 0.558 63 W N 2.677 123.949 121.300 -0.047 0.000 2.699 63 W HA 0.080 4.743 4.660 0.004 0.000 0.249 63 W C 2.100 178.609 176.519 -0.016 0.000 1.280 63 W CA 0.088 57.406 57.345 -0.045 0.000 1.345 63 W CB 0.427 29.860 29.460 -0.045 0.000 1.128 63 W HN 0.255 nan 8.180 nan 0.000 0.642 64 K N -0.301 120.184 120.400 0.142 0.000 2.217 64 K HA -0.078 4.246 4.320 0.006 0.000 0.202 64 K C 1.743 178.381 176.600 0.063 0.000 1.051 64 K CA 0.961 57.304 56.287 0.093 0.000 0.952 64 K CB -0.315 32.218 32.500 0.055 0.000 0.736 64 K HN 0.065 nan 8.250 nan 0.000 0.453 65 V N 1.904 121.842 119.914 0.040 0.000 2.323 65 V HA -0.232 3.892 4.120 0.006 0.000 0.244 65 V C 2.210 178.401 176.094 0.162 0.000 1.041 65 V CA 1.304 63.650 62.300 0.077 0.000 1.025 65 V CB -0.300 31.530 31.823 0.013 0.000 0.656 65 V HN 0.233 nan 8.190 nan 0.000 0.451 66 I N 0.884 121.502 120.570 0.078 0.000 2.179 66 I HA -0.227 3.947 4.170 0.006 0.000 0.242 66 I C 2.722 178.977 176.117 0.230 0.000 1.088 66 I CA 2.099 63.478 61.300 0.132 0.000 1.357 66 I CB -1.675 36.359 38.000 0.056 0.000 1.051 66 I HN 0.318 nan 8.210 nan 0.000 0.409 67 A N 0.592 123.536 122.820 0.207 0.000 2.019 67 A HA -0.246 4.077 4.320 0.006 0.000 0.219 67 A C 2.153 179.771 177.584 0.056 0.000 1.164 67 A CA 1.754 53.887 52.037 0.160 0.000 0.644 67 A CB -1.167 17.916 19.000 0.139 0.000 0.805 67 A HN 0.582 nan 8.150 nan 0.000 0.449 68 N N -1.629 117.063 118.700 -0.012 0.000 2.348 68 N HA -0.183 4.561 4.740 0.006 0.000 0.185 68 N C 0.536 175.764 175.510 -0.470 0.000 1.019 68 N CA 1.219 54.115 53.050 -0.258 0.000 0.880 68 N CB -0.102 38.156 38.487 -0.381 0.000 0.965 68 N HN 0.626 nan 8.380 nan 0.000 0.437 69 Y N 0.021 120.338 120.300 0.028 0.000 2.555 69 Y HA 0.356 4.911 4.550 0.007 0.000 0.259 69 Y C -0.340 175.581 175.900 0.034 0.000 1.179 69 Y CA -0.027 58.088 58.100 0.025 0.000 1.230 69 Y CB 0.625 39.099 38.460 0.022 0.000 1.146 69 Y HN -0.061 nan 8.280 nan 0.000 0.526 70 L N 2.130 123.413 121.223 0.100 0.000 2.417 70 L HA 0.420 4.764 4.340 0.006 0.000 0.259 70 L C -2.658 174.200 176.870 -0.020 0.000 1.023 70 L CA -2.052 52.825 54.840 0.062 0.000 0.901 70 L CB 1.388 43.520 42.059 0.122 0.000 1.227 70 L HN -0.168 nan 8.230 nan 0.000 0.454 71 P HA 0.013 nan 4.420 nan 0.000 0.261 71 P C 0.151 177.394 177.300 -0.095 0.000 1.173 71 P CA 0.468 63.529 63.100 -0.064 0.000 0.760 71 P CB 0.310 31.978 31.700 -0.054 0.000 0.783 72 N N 0.103 118.754 118.700 -0.082 0.000 2.878 72 N HA -0.159 4.585 4.740 0.006 0.000 0.247 72 N C -0.488 174.959 175.510 -0.105 0.000 1.021 72 N CA 1.020 54.015 53.050 -0.092 0.000 0.873 72 N CB -0.690 37.730 38.487 -0.112 0.000 1.128 72 N HN 0.450 nan 8.380 nan 0.000 0.571 73 R N 0.799 121.249 120.500 -0.083 0.000 2.494 73 R HA 0.475 4.819 4.340 0.006 0.000 0.305 73 R C 0.744 177.062 176.300 0.031 0.000 0.959 73 R CA -0.345 55.733 56.100 -0.036 0.000 0.864 73 R CB 1.291 31.572 30.300 -0.032 0.000 1.159 73 R HN 0.215 nan 8.270 nan 0.000 0.446 74 T N -2.393 112.191 114.554 0.049 0.000 2.897 74 T HA 0.109 4.463 4.350 0.006 0.000 0.278 74 T C 1.089 175.832 174.700 0.071 0.000 0.981 74 T CA -0.594 61.532 62.100 0.042 0.000 0.973 74 T CB 0.923 69.800 68.868 0.014 0.000 1.092 74 T HN 0.520 nan 8.240 nan 0.000 0.543 75 D N 0.600 121.039 120.400 0.066 0.000 2.123 75 D HA -0.157 4.487 4.640 0.006 0.000 0.196 75 D C 1.987 178.258 176.300 -0.049 0.000 0.992 75 D CA 1.143 55.210 54.000 0.111 0.000 0.833 75 D CB -1.096 39.787 40.800 0.138 0.000 0.954 75 D HN 0.336 nan 8.370 nan 0.000 0.455 76 V N 0.731 120.562 119.914 -0.140 0.000 2.358 76 V HA -0.241 3.882 4.120 0.006 0.000 0.246 76 V C 2.740 178.576 176.094 -0.429 0.000 1.047 76 V CA 1.856 63.931 62.300 -0.376 0.000 1.035 76 V CB -0.809 30.826 31.823 -0.313 0.000 0.658 76 V HN 0.199 nan 8.190 nan 0.000 0.452 77 Q N -1.092 118.635 119.800 -0.121 0.000 2.124 77 Q HA -0.202 4.142 4.340 0.006 0.000 0.202 77 Q C 2.416 178.510 176.000 0.157 0.000 0.977 77 Q CA 1.950 57.803 55.803 0.082 0.000 0.850 77 Q CB -0.377 28.495 28.738 0.223 0.000 0.901 77 Q HN 0.648 nan 8.270 nan 0.000 0.429 78 C N 0.404 119.780 119.300 0.126 0.000 2.466 78 C HA -0.123 4.341 4.460 0.006 0.000 0.278 78 C C 2.710 177.564 174.990 -0.227 0.000 1.288 78 C CA 0.737 59.860 59.018 0.176 0.000 1.722 78 C CB -0.762 27.203 27.740 0.374 0.000 2.017 78 C HN 0.573 nan 8.230 nan 0.000 0.488 79 Q N -0.005 119.319 119.800 -0.793 0.000 2.050 79 Q HA -0.227 4.117 4.340 0.006 0.000 0.202 79 Q C 2.028 177.790 176.000 -0.397 0.000 0.980 79 Q CA 1.772 56.731 55.803 -1.406 0.000 0.840 79 Q CB -0.224 27.538 28.738 -1.627 0.000 0.898 79 Q HN 0.695 nan 8.270 nan 0.000 0.424 80 H N -0.066 118.816 119.070 -0.313 0.000 2.353 80 H HA -0.098 4.461 4.556 0.005 0.000 0.300 80 H C 2.133 177.339 175.328 -0.204 0.000 1.090 80 H CA 1.746 57.680 56.048 -0.190 0.000 1.327 80 H CB -0.215 29.476 29.762 -0.120 0.000 1.383 80 H HN 0.165 nan 8.280 nan 0.000 0.508 81 R N 0.185 120.593 120.500 -0.153 0.000 2.075 81 R HA -0.132 4.211 4.340 0.006 0.000 0.232 81 R C 2.155 178.309 176.300 -0.243 0.000 1.126 81 R CA 1.324 57.158 56.100 -0.443 0.000 0.963 81 R CB -0.983 28.607 30.300 -1.184 0.000 0.858 81 R HN 0.373 nan 8.270 nan 0.000 0.435 82 W N 1.444 122.589 121.300 -0.258 0.000 2.358 82 W HA -0.185 4.474 4.660 -0.000 0.000 0.303 82 W C 1.733 178.210 176.519 -0.070 0.000 1.208 82 W CA 1.939 59.232 57.345 -0.087 0.000 1.274 82 W CB -0.343 29.191 29.460 0.123 0.000 1.138 82 W HN 0.251 nan 8.180 nan 0.000 0.515 83 Q N -0.020 119.719 119.800 -0.103 0.000 2.170 83 Q HA -0.213 4.130 4.340 0.006 0.000 0.203 83 Q C 2.071 177.909 176.000 -0.270 0.000 0.976 83 Q CA 1.860 57.508 55.803 -0.260 0.000 0.858 83 Q CB -0.309 28.368 28.738 -0.101 0.000 0.907 83 Q HN 0.357 nan 8.270 nan 0.000 0.433 84 K N 0.224 120.493 120.400 -0.219 0.000 2.062 84 K HA -0.086 4.238 4.320 0.006 0.000 0.205 84 K C 2.193 178.671 176.600 -0.204 0.000 1.051 84 K CA 1.456 57.624 56.287 -0.198 0.000 0.941 84 K CB -0.112 32.273 32.500 -0.192 0.000 0.719 84 K HN 0.180 nan 8.250 nan 0.000 0.440 85 V N -0.544 119.233 119.914 -0.228 0.000 2.759 85 V HA -0.111 4.013 4.120 0.006 0.000 0.256 85 V C 1.783 177.748 176.094 -0.214 0.000 1.080 85 V CA 1.300 63.488 62.300 -0.186 0.000 1.101 85 V CB -0.722 31.018 31.823 -0.138 0.000 0.698 85 V HN 0.171 nan 8.190 nan 0.000 0.477 86 L N 0.409 121.431 121.223 -0.335 0.000 2.179 86 L HA 0.184 4.528 4.340 0.006 0.000 0.208 86 L C 1.083 177.820 176.870 -0.222 0.000 1.096 86 L CA 1.328 55.962 54.840 -0.343 0.000 0.779 86 L CB -0.252 41.468 42.059 -0.565 0.000 0.922 86 L HN 0.519 nan 8.230 nan 0.000 0.443 87 N N -0.398 118.182 118.700 -0.200 0.000 2.675 87 N HA 0.250 4.994 4.740 0.006 0.000 0.254 87 N C -2.667 172.772 175.510 -0.118 0.000 1.224 87 N CA -1.470 51.496 53.050 -0.140 0.000 0.777 87 N CB 1.134 39.541 38.487 -0.134 0.000 1.256 87 N HN -0.251 nan 8.380 nan 0.000 0.531 88 P HA -0.068 nan 4.420 nan 0.000 0.253 88 P C -0.072 177.187 177.300 -0.070 0.000 1.170 88 P CA 0.406 63.458 63.100 -0.079 0.000 0.806 88 P CB 0.035 31.699 31.700 -0.060 0.000 0.775 89 E N 0.000 120.156 120.200 -0.074 0.000 0.000 89 E HA 0.000 4.354 4.350 0.006 0.000 0.000 89 E CA 0.000 56.361 56.400 -0.064 0.000 0.000 89 E CB 0.000 29.659 29.700 -0.069 0.000 0.000 89 E HN 0.000 nan 8.360 nan 0.000 0.000