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 1q3y_1_A DATA FIRST_RESID 13 DATA SEQUENCE VKCFNCGKEG HTARNHRAPR KKGCWKCGKE GHQMKDCTER Q 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 13 V HA 0.000 4.130 4.120 0.017 0.000 0.244 13 V C 0.000 176.121 176.094 0.046 0.000 1.182 13 V CA 0.000 62.315 62.300 0.025 0.000 1.235 13 V CB 0.000 31.839 31.823 0.026 0.000 1.184 14 K N 0.536 120.980 120.400 0.075 0.000 3.199 14 K HA 0.124 4.515 4.320 0.118 0.000 0.181 14 K C -1.430 175.313 176.600 0.238 0.000 1.067 14 K CA 0.259 56.627 56.287 0.135 0.000 1.021 14 K CB 0.503 33.075 32.500 0.119 0.000 0.688 14 K HN -0.125 8.165 8.250 0.067 0.000 0.415 15 C N 2.230 121.630 119.300 0.167 0.000 2.518 15 C HA 0.117 4.790 4.460 0.356 0.000 0.456 15 C C 0.304 175.421 174.990 0.211 0.000 1.016 15 C CA -1.244 57.906 59.018 0.220 0.000 1.210 15 C CB -3.132 24.589 27.740 -0.031 0.000 1.542 15 C HN 0.633 8.912 8.230 0.082 0.000 0.545 16 F N 5.283 125.302 119.950 0.114 0.000 2.619 16 F HA 0.123 4.656 4.527 0.010 0.000 0.293 16 F C -0.131 175.645 175.800 -0.040 0.000 1.119 16 F CA 0.428 58.447 58.000 0.030 0.000 1.445 16 F CB 0.206 39.225 39.000 0.032 0.000 1.119 16 F HN -0.129 8.514 8.300 0.636 0.038 0.573 17 N N 1.157 119.041 118.700 -1.360 0.000 2.843 17 N HA 0.032 4.039 4.740 -1.221 0.000 0.284 17 N C -1.107 173.719 175.510 -1.139 0.000 1.274 17 N CA -0.429 51.790 53.050 -1.385 0.000 1.045 17 N CB -1.651 36.056 38.487 -1.299 0.000 1.370 17 N HN 0.032 7.889 8.380 -0.871 0.000 0.525 18 C N -2.865 116.074 119.300 -0.602 0.000 4.667 18 C HA 0.097 4.380 4.460 -0.294 0.000 0.377 18 C C -1.028 173.889 174.990 -0.123 0.000 0.932 18 C CA 0.459 59.285 59.018 -0.321 0.000 2.213 18 C CB 1.313 28.933 27.740 -0.201 0.000 2.395 18 C HN -0.394 7.477 8.230 -0.436 0.098 0.364 19 G N 2.679 111.435 108.800 -0.073 0.000 2.743 19 G HA2 -0.133 3.814 3.960 -0.022 0.000 0.192 19 G HA3 -0.133 3.808 3.960 -0.031 0.000 0.192 19 G C -1.449 173.429 174.900 -0.037 0.000 1.077 19 G CA 0.066 45.145 45.100 -0.034 0.000 0.956 19 G HN -0.221 8.030 8.290 -0.065 0.000 0.556 20 K N 0.392 120.749 120.400 -0.071 0.000 2.078 20 K HA 0.302 4.564 4.320 -0.097 0.000 0.250 20 K C -2.598 173.902 176.600 -0.167 0.000 0.774 20 K CA -0.732 55.462 56.287 -0.154 0.000 0.630 20 K CB 2.956 35.267 32.500 -0.316 0.000 1.548 20 K HN -0.426 7.796 8.250 -0.046 0.000 0.424 21 E N -1.494 118.555 120.200 -0.252 0.000 2.367 21 E HA 0.122 4.419 4.350 -0.090 0.000 0.292 21 E C -1.193 175.319 176.600 -0.147 0.000 0.900 21 E CA -0.379 55.936 56.400 -0.141 0.000 0.807 21 E CB 1.498 31.158 29.700 -0.067 0.000 1.337 21 E HN 0.257 8.407 8.360 -0.351 0.000 0.394 22 G N 2.897 111.646 108.800 -0.085 0.000 2.624 22 G HA2 -0.205 3.774 3.960 0.033 0.000 0.190 22 G HA3 -0.205 3.779 3.960 0.040 0.000 0.190 22 G C -0.642 174.348 174.900 0.149 0.000 1.008 22 G CA 0.084 45.200 45.100 0.027 0.000 0.731 22 G HN 0.081 8.349 8.290 -0.056 -0.011 0.478 23 H N -0.009 119.049 119.070 -0.019 0.000 2.436 23 H HA -0.092 4.382 4.556 -0.137 0.000 0.294 23 H C 0.058 175.325 175.328 -0.103 0.000 1.048 23 H CA 1.043 57.015 56.048 -0.126 0.000 1.353 23 H CB 0.128 29.751 29.762 -0.233 0.000 1.414 23 H HN -0.040 8.152 8.280 -0.147 0.000 0.536 24 T N -1.288 113.347 114.554 0.135 0.000 3.946 24 T HA -0.372 4.129 4.350 0.175 -0.045 0.356 24 T C -0.745 174.052 174.700 0.162 0.000 0.758 24 T CA 0.740 62.924 62.100 0.140 0.000 1.911 24 T CB -1.986 66.931 68.868 0.082 0.000 1.835 24 T HN -0.142 8.244 8.240 0.140 -0.062 0.807 25 A N -4.467 118.490 122.820 0.230 0.000 2.799 25 A HA -0.464 4.138 4.320 0.471 0.000 0.287 25 A C 0.000 177.601 177.584 0.028 0.000 1.484 25 A CA 1.497 53.694 52.037 0.265 0.000 0.813 25 A CB -1.021 18.270 19.000 0.485 0.000 1.009 25 A HN 0.320 8.646 8.150 0.301 0.004 0.545 26 R N -3.676 116.719 120.500 -0.174 0.000 2.563 26 R HA 0.066 4.364 4.340 -0.069 0.000 0.443 26 R C -1.571 174.587 176.300 -0.236 0.000 0.956 26 R CA 0.036 56.059 56.100 -0.129 0.000 1.141 26 R CB 1.261 31.534 30.300 -0.045 0.000 1.553 26 R HN -0.311 7.661 8.270 -0.279 0.130 0.577 27 N N -1.274 117.132 118.700 -0.490 0.000 2.550 27 N HA 0.026 4.583 4.740 -0.304 0.000 0.277 27 N C -1.620 173.547 175.510 -0.571 0.000 1.595 27 N CA 0.345 53.103 53.050 -0.486 0.000 0.888 27 N CB 0.455 38.622 38.487 -0.535 0.000 1.424 27 N HN -0.261 7.613 8.380 -0.843 0.000 0.501 28 H N -0.284 118.712 119.070 -0.123 0.000 2.746 28 H HA 0.252 4.752 4.556 -0.094 0.000 0.269 28 H C 0.230 175.515 175.328 -0.072 0.000 1.248 28 H CA -0.908 55.087 56.048 -0.089 0.000 1.258 28 H CB -1.196 28.529 29.762 -0.062 0.000 1.441 28 H HN -0.245 7.880 8.280 -0.260 0.000 0.508 29 R N 4.673 125.186 120.500 0.021 0.000 2.652 29 R HA 0.188 4.531 4.340 0.005 0.000 0.272 29 R C -1.008 175.313 176.300 0.034 0.000 1.162 29 R CA -0.755 55.351 56.100 0.009 0.000 1.199 29 R CB 0.801 31.088 30.300 -0.021 0.000 1.166 29 R HN 0.452 8.712 8.270 -0.017 0.000 0.597 30 A N 0.552 123.394 122.820 0.036 0.000 3.307 30 A HA 0.179 4.529 4.320 0.050 0.000 0.289 30 A C -1.474 176.158 177.584 0.079 0.000 1.138 30 A CA -0.977 51.094 52.037 0.056 0.000 0.860 30 A CB 0.067 19.103 19.000 0.061 0.000 1.318 30 A HN 0.239 8.407 8.150 0.029 0.000 0.551 31 P HA -0.014 4.414 4.420 0.012 0.000 0.217 31 P C 0.083 177.403 177.300 0.033 0.000 1.154 31 P CA 0.841 63.944 63.100 0.006 0.000 0.841 31 P CB 0.364 32.032 31.700 -0.053 0.000 0.788 32 R N -1.259 119.286 120.500 0.076 0.000 2.524 32 R HA 0.130 4.506 4.340 0.060 0.000 0.236 32 R C -0.093 176.450 176.300 0.404 0.000 1.240 32 R CA -0.994 55.221 56.100 0.191 0.000 1.111 32 R CB 0.895 31.248 30.300 0.089 0.000 1.436 32 R HN -0.460 7.842 8.270 0.054 0.000 0.573 33 K N -0.757 119.904 120.400 0.435 0.000 2.706 33 K HA 0.050 4.455 4.320 0.143 0.000 0.203 33 K C -0.298 176.351 176.600 0.082 0.000 1.102 33 K CA -0.129 56.270 56.287 0.188 0.000 1.058 33 K CB 0.586 33.080 32.500 -0.010 0.000 0.779 33 K HN 0.414 8.970 8.250 0.509 0.000 0.483 34 K N -2.841 117.612 120.400 0.089 0.000 10.883 34 K HA -0.342 3.995 4.320 0.029 0.000 0.526 34 K C 0.589 177.188 176.600 -0.002 0.000 0.382 34 K CA 1.649 57.953 56.287 0.027 0.000 1.943 34 K CB -1.369 31.128 32.500 -0.006 0.000 0.766 34 K HN 0.017 8.341 8.250 0.123 0.000 1.214 35 G N -1.204 107.565 108.800 -0.052 0.000 2.525 35 G HA2 -0.033 4.005 3.960 -0.239 0.000 0.276 35 G HA3 -0.033 3.894 3.960 -0.183 -0.077 0.276 35 G C -1.616 173.247 174.900 -0.063 0.000 1.388 35 G CA -0.940 44.068 45.100 -0.152 0.000 1.050 35 G HN -0.005 8.221 8.290 -0.050 0.035 0.520 36 C N -1.259 117.980 119.300 -0.101 0.000 2.679 36 C HA -0.065 4.499 4.460 0.209 0.022 0.417 36 C C -0.028 175.042 174.990 0.133 0.000 1.302 36 C CA 1.964 61.059 59.018 0.128 0.000 1.973 36 C CB 0.500 28.387 27.740 0.245 0.000 2.715 36 C HN 0.192 8.243 8.230 -0.298 0.000 0.628 37 W N 3.867 125.184 121.300 0.029 0.000 3.305 37 W HA -0.023 4.640 4.660 0.004 0.000 0.392 37 W C -1.488 175.042 176.519 0.019 0.000 1.121 37 W CA 1.256 58.610 57.345 0.015 0.000 1.909 37 W CB -0.174 29.293 29.460 0.013 0.000 1.065 37 W HN 0.365 8.766 8.180 0.369 0.000 0.714 38 K N -4.093 116.397 120.400 0.150 0.000 3.055 38 K HA 0.078 4.443 4.320 0.075 0.000 0.190 38 K C -0.006 176.626 176.600 0.054 0.000 1.786 38 K CA 0.099 56.448 56.287 0.103 0.000 1.423 38 K CB 0.067 32.656 32.500 0.148 0.000 2.075 38 K HN -0.481 7.764 8.250 0.136 0.087 0.629 39 C N 1.209 120.558 119.300 0.081 0.000 2.457 39 C HA -0.066 4.503 4.460 0.051 -0.079 0.278 39 C C 0.337 175.351 174.990 0.039 0.000 1.309 39 C CA 0.856 59.916 59.018 0.070 0.000 1.735 39 C CB -0.897 26.918 27.740 0.124 0.000 1.992 39 C HN -0.275 8.052 8.230 0.120 -0.025 0.493 40 G N 0.629 109.440 108.800 0.019 0.000 2.756 40 G HA2 -0.322 3.590 3.960 -0.079 0.000 0.272 40 G HA3 -0.322 3.615 3.960 -0.038 0.000 0.272 40 G C -1.924 172.963 174.900 -0.022 0.000 1.128 40 G CA -0.282 44.797 45.100 -0.034 0.000 1.145 40 G HN -0.159 8.153 8.290 0.037 0.000 0.545 41 K N 0.003 120.371 120.400 -0.052 0.000 2.569 41 K HA 0.121 4.403 4.320 -0.063 0.000 0.259 41 K C -1.786 174.641 176.600 -0.288 0.000 0.932 41 K CA -1.574 54.659 56.287 -0.091 0.000 0.833 41 K CB 2.058 34.595 32.500 0.063 0.000 1.340 41 K HN -0.272 7.936 8.250 -0.071 0.000 0.429 42 E N 3.633 123.701 120.200 -0.219 0.000 4.126 42 E HA -0.092 4.107 4.350 -0.251 0.000 0.314 42 E C 1.131 177.540 176.600 -0.318 0.000 1.438 42 E CA 0.990 57.245 56.400 -0.242 0.000 1.682 42 E CB 1.049 30.677 29.700 -0.119 0.000 1.454 42 E HN 0.316 8.597 8.360 -0.131 0.000 0.810 43 G N -0.381 108.322 108.800 -0.162 0.000 4.754 43 G HA2 -0.360 3.586 3.960 -0.023 0.000 0.222 43 G HA3 -0.360 3.595 3.960 -0.009 0.000 0.222 43 G C -0.429 174.447 174.900 -0.040 0.000 1.377 43 G CA 1.101 46.163 45.100 -0.064 0.000 0.942 43 G HN 0.410 8.630 8.290 -0.116 0.000 0.671 44 H N 1.962 121.042 119.070 0.017 0.000 3.348 44 H HA 0.333 4.901 4.556 0.020 0.000 0.199 44 H C -1.679 173.670 175.328 0.034 0.000 1.596 44 H CA -0.915 55.146 56.048 0.022 0.000 1.703 44 H CB 1.462 31.236 29.762 0.021 0.000 1.296 44 H HN 0.080 7.904 8.280 -0.668 0.055 0.970 45 Q N -5.087 114.866 119.800 0.255 0.000 2.854 45 Q HA 0.222 4.810 4.340 0.079 -0.201 0.331 45 Q C 0.493 176.648 176.000 0.258 0.000 0.859 45 Q CA -1.209 54.697 55.803 0.171 0.000 0.787 45 Q CB 3.406 32.210 28.738 0.111 0.000 1.410 45 Q HN -0.026 8.486 8.270 0.403 0.000 0.510 46 M N -1.114 118.608 119.600 0.203 0.000 2.374 46 M HA -0.146 4.456 4.480 0.203 0.000 0.264 46 M C 1.079 177.445 176.300 0.110 0.000 1.067 46 M CA 3.429 58.837 55.300 0.180 0.000 1.103 46 M CB -0.137 32.574 32.600 0.185 0.000 1.402 46 M HN 0.638 9.045 8.290 0.194 0.000 0.444 47 K N -0.729 119.724 120.400 0.089 0.000 2.116 47 K HA -0.220 4.121 4.320 0.035 0.000 0.203 47 K C 0.952 177.582 176.600 0.050 0.000 1.052 47 K CA 2.672 58.990 56.287 0.052 0.000 0.952 47 K CB -0.418 32.106 32.500 0.039 0.000 0.729 47 K HN 0.019 8.295 8.250 0.100 0.034 0.446 48 D N -2.066 118.379 120.400 0.076 0.000 2.120 48 D HA -0.085 4.569 4.640 0.024 0.000 0.202 48 D C -0.461 175.828 176.300 -0.018 0.000 0.972 48 D CA 1.668 55.693 54.000 0.042 0.000 0.837 48 D CB 0.085 40.941 40.800 0.092 0.000 0.989 48 D HN -0.454 7.984 8.370 0.113 0.000 0.469 49 C N 1.058 120.349 119.300 -0.014 0.000 2.648 49 C HA -0.016 4.302 4.460 -0.236 0.000 0.415 49 C C 1.894 176.869 174.990 -0.026 0.000 1.366 49 C CA 0.746 59.700 59.018 -0.107 0.000 1.756 49 C CB 0.171 27.894 27.740 -0.028 0.000 2.549 49 C HN -0.172 8.127 8.230 0.116 0.000 0.597 50 T N 7.957 122.485 114.554 -0.043 0.000 2.781 50 T HA -0.180 4.167 4.350 -0.003 0.000 0.252 50 T C 0.890 175.590 174.700 0.001 0.000 1.039 50 T CA 3.256 65.348 62.100 -0.014 0.000 1.147 50 T CB 0.140 68.995 68.868 -0.022 0.000 0.865 50 T HN 0.269 8.463 8.240 -0.075 0.000 0.423 51 E N -0.694 119.502 120.200 -0.006 0.000 2.230 51 E HA -0.223 4.129 4.350 0.004 0.000 0.206 51 E C -0.831 175.776 176.600 0.012 0.000 1.309 51 E CA 0.380 56.786 56.400 0.009 0.000 0.697 51 E CB -0.511 29.207 29.700 0.030 0.000 1.146 51 E HN 0.175 8.521 8.360 -0.022 0.000 0.363 52 R N 0.931 121.434 120.500 0.005 0.000 2.090 52 R HA -0.079 4.267 4.340 0.010 0.000 0.219 52 R C -0.132 176.172 176.300 0.007 0.000 1.100 52 R CA 1.610 57.714 56.100 0.006 0.000 0.991 52 R CB 0.549 30.850 30.300 0.002 0.000 0.893 52 R HN -0.188 8.081 8.270 -0.001 0.000 0.443 53 Q N 0.000 119.803 119.800 0.004 0.000 0.000 53 Q HA 0.000 4.342 4.340 0.003 0.000 0.000 53 Q CA 0.000 55.806 55.803 0.004 0.000 0.000 53 Q CB 0.000 28.743 28.738 0.008 0.000 0.000 53 Q HN 0.000 8.271 8.270 0.002 0.000 0.000