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 3bkd_1_F DATA FIRST_RESID 22 DATA SEQUENCE SSDPLVVAAS IXGILHLILW ILDRL 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 22 S HA 0.000 nan 4.470 nan 0.000 0.327 22 S C 0.000 174.600 174.600 0.000 0.000 1.055 22 S CA 0.000 58.200 58.200 0.000 0.000 1.107 22 S CB 0.000 63.200 63.200 0.001 0.000 0.593 23 S N 1.377 117.077 115.700 0.000 0.000 2.580 23 S HA 0.400 4.870 4.470 0.000 0.000 0.274 23 S C -0.675 173.926 174.600 0.000 0.000 1.329 23 S CA -0.386 57.814 58.200 0.000 0.000 1.036 23 S CB -0.018 63.182 63.200 0.000 0.000 0.919 23 S HN 0.614 nan 8.310 nan 0.000 0.515 24 D N 3.321 123.721 120.400 -0.000 0.000 2.455 24 D HA 0.113 4.753 4.640 0.000 0.000 0.241 24 D C -1.437 174.863 176.300 0.000 0.000 1.138 24 D CA -1.448 52.552 54.000 -0.000 0.000 0.877 24 D CB 0.193 40.993 40.800 -0.001 0.000 1.187 24 D HN 0.166 nan 8.370 nan 0.000 0.451 25 P HA -0.216 nan 4.420 nan 0.000 0.218 25 P C 1.572 178.872 177.300 0.001 0.000 1.154 25 P CA 0.801 63.902 63.100 0.001 0.000 0.872 25 P CB 0.133 31.833 31.700 0.001 0.000 0.790 26 L N -1.037 120.186 121.223 -0.000 0.000 2.046 26 L HA -0.117 4.223 4.340 0.000 0.000 0.208 26 L C 2.057 178.926 176.870 -0.001 0.000 1.077 26 L CA 1.908 56.748 54.840 -0.001 0.000 0.747 26 L CB -1.259 40.799 42.059 -0.002 0.000 0.896 26 L HN -0.182 nan 8.230 nan 0.000 0.432 27 V N -0.915 118.998 119.914 -0.001 0.000 2.307 27 V HA -0.237 3.883 4.120 0.000 0.000 0.245 27 V C 2.595 178.690 176.094 0.001 0.000 1.045 27 V CA 1.566 63.865 62.300 -0.001 0.000 1.024 27 V CB -0.570 31.252 31.823 -0.001 0.000 0.651 27 V HN 0.357 nan 8.190 nan 0.000 0.449 28 V N 0.541 120.456 119.914 0.002 0.000 2.250 28 V HA -0.362 3.758 4.120 0.000 0.000 0.250 28 V C 2.765 178.862 176.094 0.005 0.000 1.060 28 V CA 2.454 64.756 62.300 0.003 0.000 1.030 28 V CB -1.255 30.570 31.823 0.003 0.000 0.643 28 V HN 0.581 nan 8.190 nan 0.000 0.445 29 A N -0.286 122.536 122.820 0.004 0.000 1.908 29 A HA -0.175 4.145 4.320 0.000 0.000 0.218 29 A C 2.402 179.989 177.584 0.005 0.000 1.181 29 A CA 2.402 54.442 52.037 0.004 0.000 0.627 29 A CB -0.862 18.140 19.000 0.003 0.000 0.818 29 A HN 0.645 nan 8.150 nan 0.000 0.445 30 A N -0.742 122.079 122.820 0.002 0.000 1.930 30 A HA -0.026 4.294 4.320 0.000 0.000 0.217 30 A C 2.419 180.006 177.584 0.005 0.000 1.175 30 A CA 1.974 54.011 52.037 0.001 0.000 0.627 30 A CB -0.725 18.273 19.000 -0.003 0.000 0.815 30 A HN 0.465 nan 8.150 nan 0.000 0.443 31 S N -0.210 115.494 115.700 0.006 0.000 2.368 31 S HA 0.026 4.496 4.470 0.000 0.000 0.224 31 S C 1.090 175.700 174.600 0.015 0.000 1.029 31 S CA 0.507 58.712 58.200 0.009 0.000 0.988 31 S CB -0.474 62.730 63.200 0.006 0.000 0.838 31 S HN 0.523 nan 8.310 nan 0.000 0.462 35 I N 1.052 121.652 120.570 0.051 0.000 2.226 35 I HA -0.073 4.097 4.170 0.000 0.000 0.245 35 I C 2.553 178.703 176.117 0.056 0.000 1.100 35 I CA 1.168 62.493 61.300 0.041 0.000 1.374 35 I CB -0.118 37.899 38.000 0.028 0.000 1.057 35 I HN 0.249 nan 8.210 nan 0.000 0.413 36 L N 0.437 121.702 121.223 0.069 0.000 2.046 36 L HA -0.274 4.066 4.340 0.000 0.000 0.208 36 L C 2.638 179.580 176.870 0.120 0.000 1.077 36 L CA 1.969 56.857 54.840 0.080 0.000 0.747 36 L CB -1.011 41.091 42.059 0.073 0.000 0.896 36 L HN 0.308 nan 8.230 nan 0.000 0.432 37 H N -1.002 118.093 119.070 0.042 0.000 2.321 37 H HA -0.193 4.363 4.556 0.001 0.000 0.300 37 H C 2.190 177.577 175.328 0.099 0.000 1.087 37 H CA 1.973 58.057 56.048 0.060 0.000 1.319 37 H CB 0.114 29.894 29.762 0.030 0.000 1.379 37 H HN 0.409 nan 8.280 nan 0.000 0.501 38 L N 1.283 122.461 121.223 -0.075 0.000 2.012 38 L HA -0.165 4.175 4.340 0.000 0.000 0.210 38 L C 2.380 179.285 176.870 0.058 0.000 1.073 38 L CA 1.496 56.285 54.840 -0.084 0.000 0.748 38 L CB -0.715 41.315 42.059 -0.047 0.000 0.891 38 L HN 0.328 nan 8.230 nan 0.000 0.431 39 I N -1.085 119.519 120.570 0.055 0.000 2.286 39 I HA -0.315 3.855 4.170 0.000 0.000 0.248 39 I C 2.385 178.542 176.117 0.066 0.000 1.115 39 I CA 1.257 62.596 61.300 0.064 0.000 1.392 39 I CB -0.315 37.713 38.000 0.047 0.000 1.065 39 I HN 0.296 nan 8.210 nan 0.000 0.418 40 L N -0.839 120.427 121.223 0.071 0.000 2.056 40 L HA -0.218 4.122 4.340 0.000 0.000 0.207 40 L C 2.489 179.399 176.870 0.066 0.000 1.078 40 L CA 1.506 56.388 54.840 0.069 0.000 0.749 40 L CB -0.635 41.489 42.059 0.107 0.000 0.901 40 L HN 0.423 nan 8.230 nan 0.000 0.433 41 W N 1.154 122.372 121.300 -0.136 0.000 2.338 41 W HA -0.219 4.440 4.660 -0.001 0.000 0.304 41 W C 2.272 178.739 176.519 -0.087 0.000 1.212 41 W CA 1.596 58.854 57.345 -0.145 0.000 1.264 41 W CB -0.098 29.192 29.460 -0.284 0.000 1.142 41 W HN -0.023 nan 8.180 nan 0.000 0.512 42 I N 0.235 120.883 120.570 0.131 0.000 2.179 42 I HA -0.355 3.815 4.170 0.000 0.000 0.242 42 I C 2.439 178.464 176.117 -0.152 0.000 1.088 42 I CA 1.435 62.714 61.300 -0.035 0.000 1.357 42 I CB -0.809 37.258 38.000 0.112 0.000 1.051 42 I HN 0.006 nan 8.210 nan 0.000 0.409 43 L N 0.280 121.456 121.223 -0.077 0.000 2.046 43 L HA -0.270 4.070 4.340 0.000 0.000 0.208 43 L C 2.214 179.008 176.870 -0.125 0.000 1.077 43 L CA 1.793 56.587 54.840 -0.077 0.000 0.747 43 L CB -0.666 41.373 42.059 -0.033 0.000 0.896 43 L HN 0.312 nan 8.230 nan 0.000 0.432 44 D N -0.371 119.930 120.400 -0.164 0.000 2.117 44 D HA -0.189 4.451 4.640 0.000 0.000 0.197 44 D C 2.337 178.476 176.300 -0.269 0.000 0.987 44 D CA 0.984 54.869 54.000 -0.191 0.000 0.829 44 D CB 0.195 40.882 40.800 -0.188 0.000 0.961 44 D HN -0.002 nan 8.370 nan 0.000 0.460 45 R N 0.008 120.245 120.500 -0.438 0.000 2.120 45 R HA 0.016 4.356 4.340 0.000 0.000 0.234 45 R C 1.040 177.187 176.300 -0.255 0.000 1.123 45 R CA 0.269 56.101 56.100 -0.447 0.000 0.975 45 R CB -0.822 29.039 30.300 -0.731 0.000 0.866 45 R HN 0.343 nan 8.270 nan 0.000 0.446 46 L N 0.000 121.104 121.223 -0.199 0.000 0.000 46 L HA 0.000 4.340 4.340 0.000 0.000 0.000 46 L CA 0.000 54.767 54.840 -0.122 0.000 0.000 46 L CB 0.000 42.005 42.059 -0.090 0.000 0.000 46 L HN 0.000 nan 8.230 nan 0.000 0.000