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 2gyp_1_A DATA FIRST_RESID 2 DATA SEQUENCE VSKLSQLQTE LLAALLESXL SKEALIQALG EW 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.096 176.094 0.004 0.000 1.182 2 V CA 0.000 62.302 62.300 0.003 0.000 1.235 2 V CB 0.000 31.824 31.823 0.002 0.000 1.184 3 S N 3.693 119.396 115.700 0.005 0.000 2.566 3 S HA 0.155 4.638 4.470 0.022 0.000 0.280 3 S C 1.001 175.604 174.600 0.006 0.000 1.343 3 S CA 0.078 58.282 58.200 0.006 0.000 1.036 3 S CB 0.827 64.031 63.200 0.008 0.000 0.866 3 S HN 0.676 nan 8.310 nan 0.000 0.526 4 K N 0.898 121.302 120.400 0.006 0.000 2.020 4 K HA -0.013 4.320 4.320 0.022 0.000 0.212 4 K C 1.876 178.481 176.600 0.007 0.000 1.050 4 K CA 1.424 57.714 56.287 0.006 0.000 0.929 4 K CB -1.082 31.422 32.500 0.006 0.000 0.714 4 K HN 0.695 nan 8.250 nan 0.000 0.443 5 L N 0.469 121.697 121.223 0.009 0.000 2.012 5 L HA -0.233 4.120 4.340 0.022 0.000 0.210 5 L C 2.337 179.215 176.870 0.012 0.000 1.073 5 L CA 1.869 56.716 54.840 0.011 0.000 0.748 5 L CB -0.619 41.448 42.059 0.014 0.000 0.891 5 L HN 0.240 nan 8.230 nan 0.000 0.431 6 S N -0.953 114.754 115.700 0.011 0.000 2.382 6 S HA -0.286 4.197 4.470 0.022 0.000 0.228 6 S C 1.898 176.502 174.600 0.007 0.000 1.027 6 S CA 1.781 59.987 58.200 0.010 0.000 0.991 6 S CB -0.112 63.093 63.200 0.009 0.000 0.823 6 S HN 0.525 nan 8.310 nan 0.000 0.469 7 Q N -0.260 119.544 119.800 0.006 0.000 2.046 7 Q HA -0.109 4.244 4.340 0.022 0.000 0.200 7 Q C 2.198 178.201 176.000 0.005 0.000 0.975 7 Q CA 1.562 57.368 55.803 0.005 0.000 0.836 7 Q CB -0.306 28.434 28.738 0.004 0.000 0.896 7 Q HN 0.519 nan 8.270 nan 0.000 0.428 8 L N 1.185 122.412 121.223 0.007 0.000 2.042 8 L HA -0.243 4.109 4.340 0.022 0.000 0.210 8 L C 2.120 178.995 176.870 0.009 0.000 1.076 8 L CA 1.896 56.741 54.840 0.008 0.000 0.749 8 L CB -0.627 41.438 42.059 0.009 0.000 0.893 8 L HN 0.292 nan 8.230 nan 0.000 0.432 9 Q N -1.358 118.449 119.800 0.011 0.000 2.030 9 Q HA -0.199 4.154 4.340 0.022 0.000 0.204 9 Q C 1.975 177.980 176.000 0.009 0.000 0.986 9 Q CA 2.397 58.208 55.803 0.013 0.000 0.843 9 Q CB -0.440 28.309 28.738 0.018 0.000 0.904 9 Q HN 0.553 nan 8.270 nan 0.000 0.420 10 T N 1.070 115.627 114.554 0.005 0.000 2.708 10 T HA -0.150 4.213 4.350 0.022 0.000 0.266 10 T C 1.573 176.274 174.700 0.001 0.000 1.037 10 T CA 1.358 63.459 62.100 0.001 0.000 1.146 10 T CB -0.196 68.671 68.868 -0.001 0.000 0.865 10 T HN 0.317 nan 8.240 nan 0.000 0.435 11 E N 0.519 120.721 120.200 0.002 0.000 2.051 11 E HA -0.091 4.272 4.350 0.022 0.000 0.192 11 E C 2.168 178.770 176.600 0.003 0.000 0.991 11 E CA 0.830 57.232 56.400 0.002 0.000 0.799 11 E CB -0.246 29.456 29.700 0.003 0.000 0.748 11 E HN 0.219 nan 8.360 nan 0.000 0.449 12 L N 0.509 121.735 121.223 0.005 0.000 2.046 12 L HA -0.172 4.181 4.340 0.022 0.000 0.208 12 L C 2.263 179.137 176.870 0.007 0.000 1.077 12 L CA 0.971 55.815 54.840 0.007 0.000 0.747 12 L CB -0.314 41.751 42.059 0.010 0.000 0.896 12 L HN 0.158 nan 8.230 nan 0.000 0.432 13 L N -0.904 120.322 121.223 0.006 0.000 2.056 13 L HA -0.067 4.286 4.340 0.022 0.000 0.207 13 L C 2.467 179.337 176.870 0.001 0.000 1.078 13 L CA 1.923 56.766 54.840 0.004 0.000 0.749 13 L CB -0.849 41.211 42.059 0.001 0.000 0.901 13 L HN 0.193 nan 8.230 nan 0.000 0.433 14 A N -0.450 122.370 122.820 -0.001 0.000 1.898 14 A HA -0.084 4.249 4.320 0.022 0.000 0.216 14 A C 2.466 180.049 177.584 -0.000 0.000 1.181 14 A CA 1.680 53.715 52.037 -0.002 0.000 0.620 14 A CB -1.187 17.812 19.000 -0.003 0.000 0.819 14 A HN 0.540 nan 8.150 nan 0.000 0.442 15 A N -0.231 122.590 122.820 0.001 0.000 1.917 15 A HA -0.120 4.213 4.320 0.022 0.000 0.219 15 A C 2.192 179.777 177.584 0.003 0.000 1.182 15 A CA 1.653 53.691 52.037 0.002 0.000 0.633 15 A CB -0.616 18.386 19.000 0.003 0.000 0.819 15 A HN 0.491 nan 8.150 nan 0.000 0.448 16 L N -1.091 120.134 121.223 0.004 0.000 2.027 16 L HA -0.152 4.201 4.340 0.022 0.000 0.206 16 L C 2.600 179.472 176.870 0.003 0.000 1.074 16 L CA 1.084 55.926 54.840 0.005 0.000 0.745 16 L CB -0.491 41.572 42.059 0.007 0.000 0.898 16 L HN 0.370 nan 8.230 nan 0.000 0.433 17 L N -0.409 120.815 121.223 0.002 0.000 2.083 17 L HA -0.219 4.134 4.340 0.022 0.000 0.209 17 L C 2.633 179.503 176.870 -0.000 0.000 1.083 17 L CA 0.954 55.794 54.840 -0.000 0.000 0.752 17 L CB -0.367 41.691 42.059 -0.003 0.000 0.899 17 L HN 0.239 nan 8.230 nan 0.000 0.433 18 E N 0.473 120.673 120.200 -0.000 0.000 2.153 18 E HA -0.107 4.255 4.350 0.022 0.000 0.194 18 E C 1.373 177.973 176.600 0.001 0.000 0.988 18 E CA 0.844 57.244 56.400 -0.000 0.000 0.811 18 E CB -0.116 29.584 29.700 -0.000 0.000 0.746 18 E HN 0.479 nan 8.360 nan 0.000 0.466 22 S N 3.405 119.109 115.700 0.006 0.000 2.585 22 S HA 0.314 4.797 4.470 0.022 0.000 0.273 22 S C 1.147 175.750 174.600 0.006 0.000 1.339 22 S CA 0.458 58.662 58.200 0.006 0.000 1.028 22 S CB 1.028 64.232 63.200 0.006 0.000 0.906 22 S HN 0.865 nan 8.310 nan 0.000 0.528 23 K N 1.516 121.919 120.400 0.005 0.000 2.155 23 K HA -0.041 4.292 4.320 0.022 0.000 0.203 23 K C 1.393 177.998 176.600 0.008 0.000 1.052 23 K CA 1.350 57.639 56.287 0.004 0.000 0.948 23 K CB -0.302 32.199 32.500 0.001 0.000 0.728 23 K HN 0.594 nan 8.250 nan 0.000 0.448 24 E N 1.528 121.733 120.200 0.009 0.000 2.058 24 E HA -0.154 4.209 4.350 0.022 0.000 0.194 24 E C 2.093 178.703 176.600 0.017 0.000 0.997 24 E CA 1.802 58.210 56.400 0.012 0.000 0.801 24 E CB -0.383 29.323 29.700 0.010 0.000 0.746 24 E HN 0.502 nan 8.360 nan 0.000 0.450 25 A N 0.356 123.185 122.820 0.016 0.000 1.902 25 A HA -0.163 4.170 4.320 0.022 0.000 0.217 25 A C 2.214 179.814 177.584 0.027 0.000 1.181 25 A CA 1.282 53.332 52.037 0.021 0.000 0.623 25 A CB -0.689 18.321 19.000 0.018 0.000 0.818 25 A HN 0.218 nan 8.150 nan 0.000 0.443 26 L N -0.588 120.648 121.223 0.021 0.000 2.093 26 L HA -0.114 4.239 4.340 0.022 0.000 0.208 26 L C 2.398 179.284 176.870 0.027 0.000 1.085 26 L CA 0.886 55.738 54.840 0.021 0.000 0.755 26 L CB -0.384 41.678 42.059 0.005 0.000 0.904 26 L HN 0.378 nan 8.230 nan 0.000 0.435 27 I N -0.033 120.551 120.570 0.024 0.000 2.315 27 I HA -0.297 3.885 4.170 0.022 0.000 0.248 27 I C 2.725 178.870 176.117 0.047 0.000 1.117 27 I CA 1.298 62.615 61.300 0.029 0.000 1.404 27 I CB -0.232 37.781 38.000 0.021 0.000 1.071 27 I HN 0.438 nan 8.210 nan 0.000 0.419 28 Q N 1.770 121.597 119.800 0.045 0.000 2.050 28 Q HA -0.170 4.183 4.340 0.022 0.000 0.202 28 Q C 2.233 178.282 176.000 0.081 0.000 0.980 28 Q CA 2.026 57.860 55.803 0.052 0.000 0.840 28 Q CB -0.461 28.299 28.738 0.037 0.000 0.898 28 Q HN 0.374 nan 8.270 nan 0.000 0.424 29 A N 0.701 123.576 122.820 0.092 0.000 1.933 29 A HA -0.107 4.226 4.320 0.022 0.000 0.218 29 A C 2.097 179.836 177.584 0.259 0.000 1.175 29 A CA 1.321 53.449 52.037 0.151 0.000 0.628 29 A CB -0.674 18.403 19.000 0.128 0.000 0.814 29 A HN 0.444 nan 8.150 nan 0.000 0.444 30 L N 0.204 121.531 121.223 0.172 0.000 2.141 30 L HA 0.015 4.368 4.340 0.022 0.000 0.209 30 L C 2.433 179.479 176.870 0.294 0.000 1.094 30 L CA 1.841 56.789 54.840 0.180 0.000 0.763 30 L CB -1.259 40.821 42.059 0.035 0.000 0.908 30 L HN 0.343 nan 8.230 nan 0.000 0.437 31 G N -1.067 107.846 108.800 0.189 0.000 2.485 31 G HA2 -0.271 3.702 3.960 0.022 0.000 0.221 31 G HA3 -0.271 3.702 3.960 0.022 0.000 0.221 31 G C 1.308 176.302 174.900 0.157 0.000 1.115 31 G CA 0.632 45.821 45.100 0.148 0.000 0.751 31 G HN 0.549 nan 8.290 nan 0.000 0.567 32 E N -1.013 119.294 120.200 0.178 0.000 2.515 32 E HA -0.012 4.351 4.350 0.022 0.000 0.201 32 E C 0.367 176.897 176.600 -0.116 0.000 1.071 32 E CA -0.006 56.384 56.400 -0.016 0.000 0.880 32 E CB 0.100 29.702 29.700 -0.163 0.000 0.828 32 E HN 0.519 nan 8.360 nan 0.000 0.540 33 W N 0.000 121.300 121.300 -0.000 0.000 0.000 33 W HA 0.000 4.660 4.660 -0.000 0.000 0.000 33 W CA 0.000 57.345 57.345 -0.000 0.000 0.000 33 W CB 0.000 29.460 29.460 -0.000 0.000 0.000 33 W HN 0.000 nan 8.180 nan 0.000 0.000