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 2jgo_1_C DATA FIRST_RESID 1 DATA SEQUENCE EWEALEKKCA ALESKLQALE 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 0.000 176.719 176.600 0.198 0.000 1.382 1 E CA 0.000 56.477 56.400 0.128 0.000 0.976 1 E CB 0.000 29.778 29.700 0.130 0.000 0.812 2 W N 2.957 124.257 121.300 0.000 0.000 2.353 2 W HA -0.154 4.510 4.660 0.006 0.000 0.319 2 W C 1.958 178.477 176.519 0.000 0.000 1.207 2 W CA 2.175 59.520 57.345 0.000 0.000 1.291 2 W CB 0.114 29.574 29.460 0.000 0.000 1.159 2 W HN 0.180 nan 8.180 nan 0.000 0.478 3 E N 0.584 120.764 120.200 -0.032 0.000 2.070 3 E HA -0.280 4.072 4.350 0.003 0.000 0.197 3 E C 2.205 178.708 176.600 -0.160 0.000 1.004 3 E CA 1.998 58.314 56.400 -0.140 0.000 0.805 3 E CB -0.492 29.194 29.700 -0.024 0.000 0.744 3 E HN 0.211 nan 8.360 nan 0.000 0.451 4 A N 0.911 123.683 122.820 -0.079 0.000 1.883 4 A HA -0.203 4.119 4.320 0.003 0.000 0.217 4 A C 2.170 179.686 177.584 -0.114 0.000 1.186 4 A CA 1.619 53.614 52.037 -0.069 0.000 0.624 4 A CB -0.748 18.240 19.000 -0.020 0.000 0.822 4 A HN 0.399 nan 8.150 nan 0.000 0.444 5 L N -0.129 121.006 121.223 -0.147 0.000 2.072 5 L HA -0.080 4.262 4.340 0.003 0.000 0.205 5 L C 2.227 178.920 176.870 -0.295 0.000 1.079 5 L CA 2.173 56.907 54.840 -0.177 0.000 0.752 5 L CB -0.627 41.359 42.059 -0.122 0.000 0.906 5 L HN 0.518 nan 8.230 nan 0.000 0.436 6 E N -0.592 119.309 120.200 -0.498 0.000 2.110 6 E HA -0.259 4.093 4.350 0.003 0.000 0.193 6 E C 2.088 178.536 176.600 -0.254 0.000 0.988 6 E CA 1.401 57.519 56.400 -0.471 0.000 0.804 6 E CB -0.062 29.261 29.700 -0.629 0.000 0.745 6 E HN 0.486 nan 8.360 nan 0.000 0.458 7 K N 0.773 121.053 120.400 -0.200 0.000 2.103 7 K HA -0.113 4.208 4.320 0.003 0.000 0.204 7 K C 2.156 178.698 176.600 -0.098 0.000 1.052 7 K CA 0.814 57.027 56.287 -0.124 0.000 0.945 7 K CB 0.006 32.449 32.500 -0.095 0.000 0.722 7 K HN -0.057 nan 8.250 nan 0.000 0.443 8 K N 0.887 121.226 120.400 -0.101 0.000 2.025 8 K HA -0.137 4.185 4.320 0.003 0.000 0.207 8 K C 2.025 178.583 176.600 -0.070 0.000 1.049 8 K CA 1.539 57.783 56.287 -0.072 0.000 0.933 8 K CB -0.098 32.364 32.500 -0.062 0.000 0.714 8 K HN 0.155 nan 8.250 nan 0.000 0.438 9 C N 0.592 119.836 119.300 -0.093 0.000 2.425 9 C HA -0.009 4.453 4.460 0.003 0.000 0.277 9 C C 2.886 177.837 174.990 -0.064 0.000 1.280 9 C CA 0.776 59.748 59.018 -0.076 0.000 1.744 9 C CB -0.951 26.735 27.740 -0.089 0.000 1.989 9 C HN 0.643 nan 8.230 nan 0.000 0.491 10 A N 0.684 123.458 122.820 -0.077 0.000 1.933 10 A HA 0.092 4.414 4.320 0.003 0.000 0.218 10 A C 2.371 179.928 177.584 -0.045 0.000 1.175 10 A CA 1.992 53.993 52.037 -0.060 0.000 0.628 10 A CB -0.842 18.117 19.000 -0.069 0.000 0.814 10 A HN 0.564 nan 8.150 nan 0.000 0.444 11 A N -0.172 122.621 122.820 -0.046 0.000 1.902 11 A HA -0.038 4.284 4.320 0.003 0.000 0.217 11 A C 2.157 179.724 177.584 -0.028 0.000 1.181 11 A CA 1.466 53.482 52.037 -0.034 0.000 0.623 11 A CB -0.607 18.373 19.000 -0.033 0.000 0.818 11 A HN 0.471 nan 8.150 nan 0.000 0.443 12 L N -0.874 120.331 121.223 -0.030 0.000 2.046 12 L HA -0.221 4.121 4.340 0.003 0.000 0.208 12 L C 2.643 179.501 176.870 -0.020 0.000 1.077 12 L CA 1.874 56.700 54.840 -0.023 0.000 0.747 12 L CB -0.506 41.539 42.059 -0.023 0.000 0.896 12 L HN 0.614 nan 8.230 nan 0.000 0.432 13 E N -0.246 119.941 120.200 -0.022 0.000 2.077 13 E HA -0.267 4.085 4.350 0.003 0.000 0.193 13 E C 2.336 178.927 176.600 -0.015 0.000 0.989 13 E CA 1.528 57.918 56.400 -0.018 0.000 0.800 13 E CB -0.016 29.672 29.700 -0.020 0.000 0.746 13 E HN 0.304 nan 8.360 nan 0.000 0.452 14 S N -0.205 115.485 115.700 -0.017 0.000 2.382 14 S HA -0.162 4.310 4.470 0.003 0.000 0.228 14 S C 1.824 176.417 174.600 -0.011 0.000 1.027 14 S CA 1.423 59.615 58.200 -0.014 0.000 0.991 14 S CB -0.125 63.066 63.200 -0.016 0.000 0.823 14 S HN 0.215 nan 8.310 nan 0.000 0.469 15 K N 0.483 120.876 120.400 -0.012 0.000 2.057 15 K HA 0.051 4.373 4.320 0.003 0.000 0.206 15 K C 2.161 178.757 176.600 -0.007 0.000 1.050 15 K CA 1.260 57.541 56.287 -0.010 0.000 0.935 15 K CB -0.369 32.124 32.500 -0.011 0.000 0.715 15 K HN 0.400 nan 8.250 nan 0.000 0.439 16 L N 1.322 122.541 121.223 -0.008 0.000 2.083 16 L HA -0.247 4.095 4.340 0.003 0.000 0.209 16 L C 2.211 179.079 176.870 -0.003 0.000 1.083 16 L CA 1.372 56.209 54.840 -0.005 0.000 0.752 16 L CB -0.056 42.000 42.059 -0.005 0.000 0.899 16 L HN 0.236 nan 8.230 nan 0.000 0.433 17 Q N -0.436 119.362 119.800 -0.003 0.000 2.079 17 Q HA -0.184 4.158 4.340 0.003 0.000 0.200 17 Q C 2.323 178.323 176.000 0.001 0.000 0.974 17 Q CA 1.636 57.438 55.803 -0.001 0.000 0.840 17 Q CB -0.253 28.484 28.738 -0.003 0.000 0.898 17 Q HN 0.698 nan 8.270 nan 0.000 0.430 18 A N 0.712 123.531 122.820 -0.001 0.000 1.898 18 A HA -0.135 4.187 4.320 0.003 0.000 0.216 18 A C 2.038 179.623 177.584 0.001 0.000 1.181 18 A CA 1.005 53.042 52.037 -0.000 0.000 0.620 18 A CB -0.592 18.407 19.000 -0.003 0.000 0.819 18 A HN 0.275 nan 8.150 nan 0.000 0.442 19 L N -0.926 120.296 121.223 -0.000 0.000 2.056 19 L HA -0.143 4.199 4.340 0.003 0.000 0.207 19 L C 2.718 179.590 176.870 0.003 0.000 1.078 19 L CA 1.466 56.306 54.840 -0.000 0.000 0.749 19 L CB -0.510 41.548 42.059 -0.002 0.000 0.901 19 L HN 0.467 nan 8.230 nan 0.000 0.433 20 E N 0.708 120.911 120.200 0.005 0.000 2.106 20 E HA -0.255 4.097 4.350 0.003 0.000 0.192 20 E C 2.119 178.729 176.600 0.017 0.000 0.984 20 E CA 1.055 57.462 56.400 0.011 0.000 0.806 20 E CB 0.147 29.855 29.700 0.012 0.000 0.750 20 E HN 0.334 nan 8.360 nan 0.000 0.458 21 K N 0.702 121.111 120.400 0.015 0.000 2.032 21 K HA -0.171 4.151 4.320 0.003 0.000 0.209 21 K C 2.165 178.777 176.600 0.020 0.000 1.048 21 K CA 1.350 57.648 56.287 0.019 0.000 0.927 21 K CB 0.087 32.594 32.500 0.012 0.000 0.712 21 K HN -0.092 nan 8.250 nan 0.000 0.441 22 K N 0.703 121.110 120.400 0.012 0.000 2.097 22 K HA -0.099 4.223 4.320 0.003 0.000 0.205 22 K C 2.196 178.799 176.600 0.005 0.000 1.050 22 K CA 0.774 57.066 56.287 0.008 0.000 0.938 22 K CB -0.191 32.310 32.500 0.002 0.000 0.718 22 K HN 0.270 nan 8.250 nan 0.000 0.442 23 L N 1.410 122.635 121.223 0.003 0.000 2.012 23 L HA -0.212 4.130 4.340 0.003 0.000 0.210 23 L C 2.295 179.160 176.870 -0.009 0.000 1.073 23 L CA 1.472 56.307 54.840 -0.009 0.000 0.748 23 L CB -0.147 41.909 42.059 -0.005 0.000 0.891 23 L HN 0.207 nan 8.230 nan 0.000 0.431 24 E N -0.145 120.076 120.200 0.035 0.000 2.077 24 E HA -0.206 4.146 4.350 0.003 0.000 0.193 24 E C 2.120 178.792 176.600 0.120 0.000 0.989 24 E CA 1.268 57.738 56.400 0.117 0.000 0.800 24 E CB -0.157 29.631 29.700 0.148 0.000 0.746 24 E HN 0.576 nan 8.360 nan 0.000 0.452 25 A N 1.288 124.147 122.820 0.065 0.000 1.898 25 A HA -0.146 4.176 4.320 0.003 0.000 0.216 25 A C 2.230 179.826 177.584 0.021 0.000 1.181 25 A CA 1.063 53.132 52.037 0.053 0.000 0.620 25 A CB -0.526 18.494 19.000 0.032 0.000 0.819 25 A HN 0.222 nan 8.150 nan 0.000 0.442 26 L N 0.175 121.392 121.223 -0.010 0.000 2.046 26 L HA -0.140 4.202 4.340 0.003 0.000 0.208 26 L C 2.271 179.093 176.870 -0.079 0.000 1.077 26 L CA 2.696 57.516 54.840 -0.034 0.000 0.747 26 L CB -0.615 41.423 42.059 -0.035 0.000 0.896 26 L HN 0.622 nan 8.230 nan 0.000 0.432 27 E N -1.979 118.124 120.200 -0.162 0.000 2.107 27 E HA -0.207 4.145 4.350 0.003 0.000 0.191 27 E C 1.541 177.915 176.600 -0.378 0.000 0.982 27 E CA 1.189 57.386 56.400 -0.337 0.000 0.809 27 E CB -0.027 29.343 29.700 -0.550 0.000 0.756 27 E HN 0.663 nan 8.360 nan 0.000 0.459 28 H N -1.323 117.747 119.070 -0.001 0.000 2.885 28 H HA 0.273 4.827 4.556 -0.003 0.000 0.260 28 H C 0.763 176.090 175.328 -0.001 0.000 0.985 28 H CA 0.604 56.651 56.048 -0.001 0.000 1.210 28 H CB 0.786 30.547 29.762 -0.001 0.000 1.466 28 H HN 0.116 nan 8.280 nan 0.000 0.493 29 G N 0.000 108.860 108.800 0.100 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 45.137 45.100 0.061 0.000 0.000 29 G HN 0.000 nan 8.290 nan 0.000 0.000