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 2x6p_1_A DATA FIRST_RESID 1 DATA SEQUENCE EWEALEKKLA ALESKLQACE KKLEALEHG 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.675 176.600 0.124 0.000 1.382 1 E CA 0.000 56.455 56.400 0.091 0.000 0.976 1 E CB 0.000 29.752 29.700 0.087 0.000 0.812 2 W N 3.063 124.363 121.300 0.000 0.000 2.302 2 W HA -0.194 4.467 4.660 0.002 0.000 0.320 2 W C 1.468 177.987 176.519 0.000 0.000 1.241 2 W CA 2.295 59.640 57.345 0.000 0.000 1.264 2 W CB -0.078 29.382 29.460 0.000 0.000 1.154 2 W HN 0.149 nan 8.180 nan 0.000 0.483 3 E N -0.164 120.211 120.200 0.291 0.000 2.204 3 E HA -0.129 4.223 4.350 0.003 0.000 0.194 3 E C 2.316 178.948 176.600 0.054 0.000 0.989 3 E CA 0.980 57.480 56.400 0.166 0.000 0.824 3 E CB -0.347 29.443 29.700 0.150 0.000 0.756 3 E HN 0.233 nan 8.360 nan 0.000 0.477 4 A N 1.170 124.012 122.820 0.036 0.000 1.898 4 A HA -0.153 4.169 4.320 0.003 0.000 0.216 4 A C 2.156 179.716 177.584 -0.040 0.000 1.181 4 A CA 0.868 52.906 52.037 0.002 0.000 0.620 4 A CB -0.507 18.497 19.000 0.007 0.000 0.819 4 A HN 0.237 nan 8.150 nan 0.000 0.442 5 L N -0.097 121.074 121.223 -0.087 0.000 2.046 5 L HA -0.184 4.158 4.340 0.003 0.000 0.208 5 L C 2.310 179.082 176.870 -0.163 0.000 1.077 5 L CA 2.275 57.021 54.840 -0.156 0.000 0.747 5 L CB -0.371 41.518 42.059 -0.283 0.000 0.896 5 L HN 0.501 nan 8.230 nan 0.000 0.432 6 E N -0.771 119.328 120.200 -0.167 0.000 2.110 6 E HA -0.197 4.155 4.350 0.003 0.000 0.193 6 E C 1.906 178.475 176.600 -0.052 0.000 0.988 6 E CA 0.870 57.201 56.400 -0.115 0.000 0.804 6 E CB 0.055 29.729 29.700 -0.043 0.000 0.745 6 E HN 0.351 nan 8.360 nan 0.000 0.458 7 K N 0.814 121.195 120.400 -0.032 0.000 2.228 7 K HA -0.033 4.289 4.320 0.003 0.000 0.202 7 K C 1.816 178.402 176.600 -0.025 0.000 1.051 7 K CA 0.673 56.950 56.287 -0.016 0.000 0.960 7 K CB -0.022 32.477 32.500 -0.003 0.000 0.743 7 K HN 0.058 nan 8.250 nan 0.000 0.458 8 K N 0.466 120.843 120.400 -0.038 0.000 2.103 8 K HA -0.059 4.263 4.320 0.003 0.000 0.204 8 K C 2.042 178.617 176.600 -0.042 0.000 1.052 8 K CA 0.546 56.810 56.287 -0.038 0.000 0.945 8 K CB -0.106 32.366 32.500 -0.048 0.000 0.722 8 K HN -0.075 nan 8.250 nan 0.000 0.443 9 L N 1.026 122.216 121.223 -0.055 0.000 2.056 9 L HA -0.108 4.234 4.340 0.003 0.000 0.207 9 L C 2.205 179.055 176.870 -0.034 0.000 1.078 9 L CA 1.611 56.420 54.840 -0.052 0.000 0.749 9 L CB -0.682 41.333 42.059 -0.072 0.000 0.901 9 L HN 0.103 nan 8.230 nan 0.000 0.433 10 A N -0.814 121.989 122.820 -0.027 0.000 1.877 10 A HA -0.158 4.164 4.320 0.003 0.000 0.216 10 A C 2.447 180.023 177.584 -0.013 0.000 1.186 10 A CA 1.884 53.912 52.037 -0.015 0.000 0.620 10 A CB -1.089 17.907 19.000 -0.008 0.000 0.822 10 A HN 0.488 nan 8.150 nan 0.000 0.443 11 A N -0.416 122.395 122.820 -0.014 0.000 1.902 11 A HA -0.036 4.286 4.320 0.003 0.000 0.217 11 A C 2.041 179.617 177.584 -0.014 0.000 1.181 11 A CA 1.569 53.599 52.037 -0.012 0.000 0.623 11 A CB -0.528 18.465 19.000 -0.012 0.000 0.818 11 A HN 0.389 nan 8.150 nan 0.000 0.443 12 L N 0.058 121.270 121.223 -0.018 0.000 2.043 12 L HA -0.223 4.119 4.340 0.003 0.000 0.212 12 L C 2.413 179.274 176.870 -0.015 0.000 1.075 12 L CA 2.287 57.116 54.840 -0.018 0.000 0.752 12 L CB -1.671 40.373 42.059 -0.024 0.000 0.891 12 L HN 0.557 nan 8.230 nan 0.000 0.432 13 E N -0.966 119.225 120.200 -0.015 0.000 2.110 13 E HA -0.193 4.159 4.350 0.003 0.000 0.193 13 E C 2.311 178.906 176.600 -0.008 0.000 0.988 13 E CA 1.458 57.851 56.400 -0.011 0.000 0.804 13 E CB -0.055 29.638 29.700 -0.010 0.000 0.745 13 E HN 0.394 nan 8.360 nan 0.000 0.458 14 S N 0.767 116.463 115.700 -0.007 0.000 2.371 14 S HA -0.136 4.336 4.470 0.003 0.000 0.224 14 S C 1.824 176.422 174.600 -0.005 0.000 1.029 14 S CA 0.988 59.185 58.200 -0.004 0.000 0.978 14 S CB 0.028 63.226 63.200 -0.004 0.000 0.833 14 S HN 0.067 nan 8.310 nan 0.000 0.466 15 K N 0.393 120.790 120.400 -0.006 0.000 2.044 15 K HA -0.116 4.206 4.320 0.003 0.000 0.210 15 K C 2.128 178.724 176.600 -0.006 0.000 1.049 15 K CA 1.625 57.908 56.287 -0.006 0.000 0.927 15 K CB -0.518 31.977 32.500 -0.008 0.000 0.713 15 K HN 0.370 nan 8.250 nan 0.000 0.443 16 L N 1.763 122.981 121.223 -0.008 0.000 2.046 16 L HA -0.198 4.144 4.340 0.003 0.000 0.208 16 L C 2.162 179.029 176.870 -0.005 0.000 1.077 16 L CA 1.714 56.550 54.840 -0.007 0.000 0.747 16 L CB -0.445 41.608 42.059 -0.009 0.000 0.896 16 L HN 0.168 nan 8.230 nan 0.000 0.432 17 Q N -0.018 119.780 119.800 -0.004 0.000 2.084 17 Q HA -0.156 4.186 4.340 0.003 0.000 0.202 17 Q C 2.314 178.314 176.000 0.000 0.000 0.978 17 Q CA 1.666 57.468 55.803 -0.001 0.000 0.844 17 Q CB -0.773 27.965 28.738 0.000 0.000 0.898 17 Q HN 0.673 nan 8.270 nan 0.000 0.426 18 A N 0.961 123.780 122.820 -0.001 0.000 1.883 18 A HA -0.208 4.114 4.320 0.003 0.000 0.217 18 A C 2.586 180.169 177.584 -0.001 0.000 1.186 18 A CA 1.525 53.562 52.037 -0.000 0.000 0.624 18 A CB -1.175 17.825 19.000 -0.001 0.000 0.822 18 A HN 0.462 nan 8.150 nan 0.000 0.444 19 C N -0.724 118.574 119.300 -0.003 0.000 2.393 19 C HA -0.170 4.292 4.460 0.003 0.000 0.276 19 C C 2.675 177.661 174.990 -0.006 0.000 1.215 19 C CA 1.460 60.475 59.018 -0.005 0.000 1.743 19 C CB -1.418 26.318 27.740 -0.007 0.000 2.044 19 C HN 0.700 nan 8.230 nan 0.000 0.464 20 E N 0.012 120.210 120.200 -0.004 0.000 2.130 20 E HA -0.241 4.111 4.350 0.003 0.000 0.196 20 E C 2.194 178.795 176.600 0.001 0.000 0.998 20 E CA 1.329 57.727 56.400 -0.003 0.000 0.806 20 E CB -0.089 29.611 29.700 -0.000 0.000 0.738 20 E HN 0.642 nan 8.360 nan 0.000 0.459 21 K N 0.468 120.871 120.400 0.004 0.000 2.076 21 K HA -0.074 4.248 4.320 0.003 0.000 0.204 21 K C 2.135 178.741 176.600 0.010 0.000 1.051 21 K CA 0.628 56.922 56.287 0.011 0.000 0.949 21 K CB -0.009 32.498 32.500 0.012 0.000 0.726 21 K HN -0.089 nan 8.250 nan 0.000 0.443 22 K N 1.069 121.471 120.400 0.003 0.000 2.009 22 K HA -0.182 4.140 4.320 0.003 0.000 0.210 22 K C 2.087 178.681 176.600 -0.010 0.000 1.049 22 K CA 1.122 57.408 56.287 -0.001 0.000 0.929 22 K CB -0.164 32.334 32.500 -0.003 0.000 0.714 22 K HN -0.048 nan 8.250 nan 0.000 0.440 23 L N 1.860 123.074 121.223 -0.015 0.000 2.051 23 L HA -0.226 4.116 4.340 0.003 0.000 0.214 23 L C 2.149 178.989 176.870 -0.050 0.000 1.076 23 L CA 1.882 56.704 54.840 -0.030 0.000 0.758 23 L CB -0.723 41.321 42.059 -0.026 0.000 0.890 23 L HN 0.285 nan 8.230 nan 0.000 0.433 24 E N -0.499 119.682 120.200 -0.033 0.000 2.015 24 E HA -0.111 4.241 4.350 0.003 0.000 0.191 24 E C 2.128 178.698 176.600 -0.050 0.000 0.991 24 E CA 1.445 57.819 56.400 -0.044 0.000 0.802 24 E CB -0.373 29.349 29.700 0.036 0.000 0.759 24 E HN 0.530 nan 8.360 nan 0.000 0.447 25 A N 0.523 123.359 122.820 0.026 0.000 2.067 25 A HA -0.114 4.208 4.320 0.003 0.000 0.219 25 A C 2.196 179.788 177.584 0.013 0.000 1.158 25 A CA 0.731 52.801 52.037 0.056 0.000 0.661 25 A CB -0.364 18.669 19.000 0.054 0.000 0.801 25 A HN 0.158 nan 8.150 nan 0.000 0.452 26 L N -0.210 121.000 121.223 -0.022 0.000 2.056 26 L HA -0.140 4.202 4.340 0.003 0.000 0.207 26 L C 2.405 179.229 176.870 -0.075 0.000 1.078 26 L CA 2.171 56.991 54.840 -0.033 0.000 0.749 26 L CB -0.496 41.544 42.059 -0.032 0.000 0.901 26 L HN 0.631 nan 8.230 nan 0.000 0.433 27 E N -1.565 118.541 120.200 -0.157 0.000 2.160 27 E HA -0.190 4.162 4.350 0.003 0.000 0.195 27 E C 0.626 177.039 176.600 -0.311 0.000 0.991 27 E CA 0.896 57.135 56.400 -0.269 0.000 0.810 27 E CB 0.145 29.610 29.700 -0.393 0.000 0.742 27 E HN 0.507 nan 8.360 nan 0.000 0.466 28 H N -1.264 117.805 119.070 -0.001 0.000 3.209 28 H HA 0.534 5.091 4.556 0.001 0.000 0.225 28 H C 0.860 176.187 175.328 -0.001 0.000 1.599 28 H CA 0.370 56.417 56.048 -0.001 0.000 1.691 28 H CB 0.347 30.109 29.762 -0.001 0.000 1.473 28 H HN 0.275 nan 8.280 nan 0.000 0.981 29 G N 0.000 108.899 108.800 0.165 0.000 0.000 29 G HA2 0.000 3.962 3.960 0.003 0.000 0.000 29 G HA3 0.000 3.962 3.960 0.003 0.000 0.000 29 G CA 0.000 45.145 45.100 0.076 0.000 0.000 29 G HN 0.000 nan 8.290 nan 0.000 0.000