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 3h5g_1_B DATA FIRST_RESID 1 DATA SEQUENCE EWEALEKKLA ALESKXQALE 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 0.000 176.694 176.600 0.157 0.000 1.382 1 E CA 0.000 56.463 56.400 0.104 0.000 0.976 1 E CB 0.000 29.764 29.700 0.106 0.000 0.812 2 W N 3.219 124.519 121.300 0.000 0.000 2.379 2 W HA -0.111 4.549 4.660 0.000 0.000 0.307 2 W C 1.777 178.296 176.519 0.000 0.000 1.200 2 W CA 2.115 59.460 57.345 0.000 0.000 1.297 2 W CB 0.153 29.613 29.460 0.000 0.000 1.140 2 W HN 0.172 nan 8.180 nan 0.000 0.507 3 E N 0.867 121.019 120.200 -0.080 0.000 2.085 3 E HA -0.243 4.109 4.350 0.004 0.000 0.194 3 E C 2.253 178.735 176.600 -0.197 0.000 0.994 3 E CA 1.873 58.149 56.400 -0.206 0.000 0.801 3 E CB -0.467 29.201 29.700 -0.053 0.000 0.743 3 E HN 0.196 nan 8.360 nan 0.000 0.453 4 A N 0.628 123.389 122.820 -0.099 0.000 1.902 4 A HA -0.161 4.161 4.320 0.004 0.000 0.217 4 A C 2.099 179.615 177.584 -0.114 0.000 1.181 4 A CA 1.303 53.293 52.037 -0.079 0.000 0.623 4 A CB -0.533 18.450 19.000 -0.028 0.000 0.818 4 A HN 0.284 nan 8.150 nan 0.000 0.443 5 L N -0.078 121.063 121.223 -0.137 0.000 2.017 5 L HA -0.156 4.187 4.340 0.004 0.000 0.208 5 L C 2.430 179.141 176.870 -0.265 0.000 1.073 5 L CA 2.058 56.804 54.840 -0.156 0.000 0.745 5 L CB -0.894 41.110 42.059 -0.092 0.000 0.894 5 L HN 0.456 nan 8.230 nan 0.000 0.432 6 E N -0.513 119.403 120.200 -0.473 0.000 2.085 6 E HA -0.213 4.139 4.350 0.004 0.000 0.194 6 E C 2.086 178.533 176.600 -0.256 0.000 0.994 6 E CA 0.920 57.041 56.400 -0.466 0.000 0.801 6 E CB -0.028 29.279 29.700 -0.656 0.000 0.743 6 E HN 0.348 nan 8.360 nan 0.000 0.453 7 K N 1.032 121.308 120.400 -0.208 0.000 2.097 7 K HA -0.076 4.246 4.320 0.004 0.000 0.205 7 K C 1.966 178.506 176.600 -0.099 0.000 1.050 7 K CA 0.831 57.040 56.287 -0.130 0.000 0.938 7 K CB -0.160 32.278 32.500 -0.103 0.000 0.718 7 K HN 0.072 nan 8.250 nan 0.000 0.442 8 K N 0.764 121.106 120.400 -0.098 0.000 2.057 8 K HA -0.123 4.199 4.320 0.004 0.000 0.207 8 K C 2.125 178.685 176.600 -0.066 0.000 1.049 8 K CA 0.809 57.055 56.287 -0.069 0.000 0.931 8 K CB -0.240 32.226 32.500 -0.057 0.000 0.714 8 K HN -0.044 nan 8.250 nan 0.000 0.440 9 L N 1.186 122.357 121.223 -0.085 0.000 2.046 9 L HA -0.137 4.206 4.340 0.004 0.000 0.208 9 L C 2.188 179.021 176.870 -0.062 0.000 1.077 9 L CA 1.836 56.634 54.840 -0.070 0.000 0.747 9 L CB -0.742 41.266 42.059 -0.086 0.000 0.896 9 L HN 0.124 nan 8.230 nan 0.000 0.432 10 A N -0.576 122.199 122.820 -0.076 0.000 1.902 10 A HA -0.113 4.210 4.320 0.004 0.000 0.217 10 A C 2.450 180.007 177.584 -0.044 0.000 1.181 10 A CA 1.886 53.888 52.037 -0.059 0.000 0.623 10 A CB -1.153 17.806 19.000 -0.068 0.000 0.818 10 A HN 0.576 nan 8.150 nan 0.000 0.443 11 A N -0.277 122.516 122.820 -0.045 0.000 1.902 11 A HA -0.025 4.297 4.320 0.004 0.000 0.217 11 A C 2.170 179.737 177.584 -0.027 0.000 1.181 11 A CA 1.460 53.477 52.037 -0.034 0.000 0.623 11 A CB -0.615 18.365 19.000 -0.034 0.000 0.818 11 A HN 0.469 nan 8.150 nan 0.000 0.443 12 L N -0.698 120.508 121.223 -0.029 0.000 2.046 12 L HA -0.232 4.110 4.340 0.004 0.000 0.208 12 L C 2.595 179.454 176.870 -0.018 0.000 1.077 12 L CA 1.761 56.588 54.840 -0.022 0.000 0.747 12 L CB -0.617 41.429 42.059 -0.022 0.000 0.896 12 L HN 0.473 nan 8.230 nan 0.000 0.432 13 E N -0.390 119.797 120.200 -0.021 0.000 2.118 13 E HA -0.183 4.170 4.350 0.004 0.000 0.195 13 E C 2.293 178.885 176.600 -0.014 0.000 0.992 13 E CA 1.523 57.913 56.400 -0.017 0.000 0.804 13 E CB -0.025 29.663 29.700 -0.019 0.000 0.741 13 E HN 0.395 nan 8.360 nan 0.000 0.458 14 S N 0.750 116.441 115.700 -0.016 0.000 2.368 14 S HA -0.066 4.406 4.470 0.004 0.000 0.224 14 S C 0.973 175.567 174.600 -0.010 0.000 1.029 14 S CA 0.746 58.938 58.200 -0.013 0.000 0.988 14 S CB -0.023 63.168 63.200 -0.016 0.000 0.838 14 S HN 0.146 nan 8.310 nan 0.000 0.462 18 A N 0.749 123.568 122.820 -0.001 0.000 1.902 18 A HA -0.117 4.205 4.320 0.004 0.000 0.217 18 A C 1.756 179.341 177.584 0.001 0.000 1.181 18 A CA 1.421 53.458 52.037 -0.001 0.000 0.623 18 A CB -0.320 18.678 19.000 -0.003 0.000 0.818 18 A HN 0.219 nan 8.150 nan 0.000 0.443 19 L N -0.498 120.725 121.223 -0.000 0.000 2.109 19 L HA -0.086 4.256 4.340 0.004 0.000 0.207 19 L C 2.413 179.285 176.870 0.002 0.000 1.086 19 L CA 2.036 56.876 54.840 -0.000 0.000 0.760 19 L CB -0.652 41.406 42.059 -0.002 0.000 0.910 19 L HN 0.522 nan 8.230 nan 0.000 0.437 20 E N 0.346 120.549 120.200 0.005 0.000 2.077 20 E HA -0.258 4.094 4.350 0.004 0.000 0.193 20 E C 2.224 178.834 176.600 0.017 0.000 0.989 20 E CA 1.485 57.891 56.400 0.011 0.000 0.800 20 E CB -0.130 29.577 29.700 0.012 0.000 0.746 20 E HN 0.314 nan 8.360 nan 0.000 0.452 21 K N 0.230 120.639 120.400 0.015 0.000 2.057 21 K HA -0.167 4.155 4.320 0.004 0.000 0.207 21 K C 1.973 178.584 176.600 0.019 0.000 1.049 21 K CA 1.486 57.784 56.287 0.019 0.000 0.931 21 K CB -0.016 32.491 32.500 0.012 0.000 0.714 21 K HN 0.027 nan 8.250 nan 0.000 0.440 22 K N 0.718 121.124 120.400 0.010 0.000 2.097 22 K HA -0.121 4.202 4.320 0.004 0.000 0.205 22 K C 2.222 178.823 176.600 0.002 0.000 1.050 22 K CA 1.009 57.300 56.287 0.006 0.000 0.938 22 K CB -0.159 32.342 32.500 0.001 0.000 0.718 22 K HN 0.222 nan 8.250 nan 0.000 0.442 23 L N 1.513 122.736 121.223 0.001 0.000 2.046 23 L HA -0.176 4.166 4.340 0.004 0.000 0.208 23 L C 2.180 179.041 176.870 -0.016 0.000 1.077 23 L CA 1.545 56.377 54.840 -0.012 0.000 0.747 23 L CB -0.078 41.976 42.059 -0.009 0.000 0.896 23 L HN 0.112 nan 8.230 nan 0.000 0.432 24 E N 0.390 120.608 120.200 0.029 0.000 2.077 24 E HA -0.208 4.144 4.350 0.004 0.000 0.193 24 E C 2.213 178.875 176.600 0.103 0.000 0.989 24 E CA 1.306 57.771 56.400 0.108 0.000 0.800 24 E CB -0.326 29.460 29.700 0.144 0.000 0.746 24 E HN 0.687 nan 8.360 nan 0.000 0.452 25 A N 1.212 124.065 122.820 0.056 0.000 1.933 25 A HA -0.146 4.176 4.320 0.004 0.000 0.218 25 A C 2.230 179.821 177.584 0.012 0.000 1.175 25 A CA 1.099 53.162 52.037 0.044 0.000 0.628 25 A CB -0.495 18.521 19.000 0.027 0.000 0.814 25 A HN 0.216 nan 8.150 nan 0.000 0.444 26 L N -0.073 121.140 121.223 -0.018 0.000 2.056 26 L HA -0.075 4.267 4.340 0.004 0.000 0.207 26 L C 2.251 179.070 176.870 -0.086 0.000 1.078 26 L CA 2.532 57.349 54.840 -0.040 0.000 0.749 26 L CB -0.559 41.477 42.059 -0.039 0.000 0.901 26 L HN 0.599 nan 8.230 nan 0.000 0.433 27 E N -1.764 118.334 120.200 -0.170 0.000 2.072 27 E HA -0.212 4.141 4.350 0.004 0.000 0.191 27 E C 1.516 177.885 176.600 -0.384 0.000 0.985 27 E CA 1.305 57.497 56.400 -0.347 0.000 0.801 27 E CB 0.007 29.348 29.700 -0.598 0.000 0.750 27 E HN 0.646 nan 8.360 nan 0.000 0.452 28 H N -1.532 117.537 119.070 -0.001 0.000 2.885 28 H HA 0.272 4.830 4.556 0.004 0.000 0.260 28 H C 0.748 176.075 175.328 -0.001 0.000 0.985 28 H CA 0.575 56.623 56.048 -0.001 0.000 1.210 28 H CB 0.768 30.529 29.762 -0.001 0.000 1.466 28 H HN 0.104 nan 8.280 nan 0.000 0.493 29 G N 0.000 108.856 108.800 0.093 0.000 0.000 29 G HA2 0.000 3.962 3.960 0.004 0.000 0.000 29 G HA3 0.000 3.962 3.960 0.004 0.000 0.000 29 G CA 0.000 45.135 45.100 0.059 0.000 0.000 29 G HN 0.000 nan 8.290 nan 0.000 0.000