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_D 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 0.000 174.599 174.600 -0.001 0.000 1.055 22 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 22 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 23 S N 1.672 117.372 115.700 -0.001 0.000 2.564 23 S HA 0.293 4.775 4.470 0.020 0.000 0.278 23 S C -0.099 174.500 174.600 -0.001 0.000 1.333 23 S CA -0.349 57.851 58.200 -0.001 0.000 1.048 23 S CB 0.244 63.443 63.200 -0.001 0.000 0.900 23 S HN 0.673 nan 8.310 nan 0.000 0.505 24 D N 2.840 123.239 120.400 -0.002 0.000 2.488 24 D HA -0.002 4.650 4.640 0.020 0.000 0.238 24 D C -1.272 175.027 176.300 -0.001 0.000 1.138 24 D CA -1.362 52.637 54.000 -0.002 0.000 0.873 24 D CB 0.954 41.753 40.800 -0.002 0.000 1.183 24 D HN 0.168 nan 8.370 nan 0.000 0.458 25 P HA -0.146 nan 4.420 nan 0.000 0.217 25 P C 1.754 179.053 177.300 -0.001 0.000 1.148 25 P CA 0.918 64.018 63.100 -0.001 0.000 0.828 25 P CB 0.238 31.938 31.700 -0.001 0.000 0.783 26 L N -1.215 120.006 121.223 -0.002 0.000 2.156 26 L HA -0.084 4.268 4.340 0.020 0.000 0.208 26 L C 2.595 179.463 176.870 -0.003 0.000 1.095 26 L CA 0.972 55.810 54.840 -0.003 0.000 0.770 26 L CB -0.828 41.229 42.059 -0.004 0.000 0.914 26 L HN -0.150 nan 8.230 nan 0.000 0.439 27 V N -0.817 119.095 119.914 -0.003 0.000 2.379 27 V HA -0.200 3.931 4.120 0.020 0.000 0.245 27 V C 2.455 178.549 176.094 -0.001 0.000 1.044 27 V CA 1.216 63.515 62.300 -0.003 0.000 1.036 27 V CB -0.188 31.633 31.823 -0.003 0.000 0.664 27 V HN 0.169 nan 8.190 nan 0.000 0.453 28 V N 0.584 120.498 119.914 -0.000 0.000 2.332 28 V HA -0.289 3.843 4.120 0.020 0.000 0.248 28 V C 2.729 178.825 176.094 0.003 0.000 1.055 28 V CA 2.204 64.505 62.300 0.002 0.000 1.038 28 V CB -1.176 30.648 31.823 0.002 0.000 0.651 28 V HN 0.559 nan 8.190 nan 0.000 0.450 29 A N -0.049 122.772 122.820 0.002 0.000 1.873 29 A HA -0.068 4.264 4.320 0.020 0.000 0.215 29 A C 2.420 180.005 177.584 0.002 0.000 1.186 29 A CA 1.963 54.002 52.037 0.002 0.000 0.616 29 A CB -0.847 18.153 19.000 0.000 0.000 0.823 29 A HN 0.577 nan 8.150 nan 0.000 0.442 30 A N -0.507 122.312 122.820 -0.000 0.000 1.972 30 A HA -0.049 4.283 4.320 0.020 0.000 0.219 30 A C 2.390 179.977 177.584 0.005 0.000 1.169 30 A CA 2.019 54.055 52.037 -0.001 0.000 0.635 30 A CB -0.713 18.284 19.000 -0.006 0.000 0.810 30 A HN 0.455 nan 8.150 nan 0.000 0.446 31 S N -0.280 115.423 115.700 0.006 0.000 2.368 31 S HA 0.033 4.515 4.470 0.020 0.000 0.224 31 S C 1.106 175.716 174.600 0.016 0.000 1.029 31 S CA 0.477 58.682 58.200 0.009 0.000 0.988 31 S CB -0.432 62.772 63.200 0.006 0.000 0.838 31 S HN 0.536 nan 8.310 nan 0.000 0.462 35 I N 1.095 121.698 120.570 0.054 0.000 2.099 35 I HA -0.139 4.042 4.170 0.020 0.000 0.239 35 I C 2.686 178.838 176.117 0.058 0.000 1.066 35 I CA 1.204 62.530 61.300 0.044 0.000 1.324 35 I CB -0.299 37.719 38.000 0.030 0.000 1.037 35 I HN 0.135 nan 8.210 nan 0.000 0.401 36 L N 0.034 121.298 121.223 0.068 0.000 1.978 36 L HA -0.342 4.010 4.340 0.020 0.000 0.218 36 L C 2.696 179.637 176.870 0.118 0.000 1.075 36 L CA 2.258 57.146 54.840 0.080 0.000 0.767 36 L CB -1.036 41.068 42.059 0.076 0.000 0.890 36 L HN 0.306 nan 8.230 nan 0.000 0.434 37 H N -0.493 118.602 119.070 0.042 0.000 2.319 37 H HA -0.183 4.379 4.556 0.010 0.000 0.297 37 H C 2.017 177.406 175.328 0.102 0.000 1.097 37 H CA 1.966 58.051 56.048 0.060 0.000 1.285 37 H CB -0.197 29.587 29.762 0.036 0.000 1.368 37 H HN 0.240 nan 8.280 nan 0.000 0.495 38 L N -0.598 120.587 121.223 -0.063 0.000 2.240 38 L HA -0.043 4.309 4.340 0.020 0.000 0.211 38 L C 2.482 179.383 176.870 0.052 0.000 1.106 38 L CA 0.529 55.327 54.840 -0.070 0.000 0.793 38 L CB -0.199 41.825 42.059 -0.059 0.000 0.927 38 L HN 0.304 nan 8.230 nan 0.000 0.446 39 I N -0.009 120.589 120.570 0.046 0.000 2.179 39 I HA -0.321 3.861 4.170 0.020 0.000 0.242 39 I C 2.353 178.502 176.117 0.053 0.000 1.088 39 I CA 1.534 62.865 61.300 0.053 0.000 1.357 39 I CB -0.176 37.850 38.000 0.042 0.000 1.051 39 I HN 0.218 nan 8.210 nan 0.000 0.409 40 L N -1.071 120.181 121.223 0.049 0.000 2.093 40 L HA -0.222 4.130 4.340 0.020 0.000 0.208 40 L C 2.428 179.316 176.870 0.031 0.000 1.085 40 L CA 1.388 56.251 54.840 0.038 0.000 0.755 40 L CB -0.686 41.411 42.059 0.063 0.000 0.904 40 L HN 0.410 nan 8.230 nan 0.000 0.435 41 W N 1.300 122.504 121.300 -0.160 0.000 2.353 41 W HA -0.211 4.455 4.660 0.010 0.000 0.319 41 W C 2.348 178.813 176.519 -0.090 0.000 1.207 41 W CA 1.663 58.913 57.345 -0.159 0.000 1.291 41 W CB -0.162 29.141 29.460 -0.261 0.000 1.159 41 W HN -0.065 nan 8.180 nan 0.000 0.478 42 I N 0.401 121.112 120.570 0.235 0.000 2.208 42 I HA -0.376 3.806 4.170 0.020 0.000 0.245 42 I C 2.482 178.543 176.117 -0.094 0.000 1.097 42 I CA 1.464 62.815 61.300 0.086 0.000 1.363 42 I CB -0.840 37.266 38.000 0.176 0.000 1.051 42 I HN 0.059 nan 8.210 nan 0.000 0.413 43 L N 0.273 121.461 121.223 -0.060 0.000 2.042 43 L HA -0.271 4.081 4.340 0.020 0.000 0.210 43 L C 2.175 178.965 176.870 -0.133 0.000 1.076 43 L CA 1.418 56.213 54.840 -0.074 0.000 0.749 43 L CB -0.645 41.391 42.059 -0.038 0.000 0.893 43 L HN 0.277 nan 8.230 nan 0.000 0.432 44 D N -0.539 119.745 120.400 -0.193 0.000 2.149 44 D HA -0.215 4.437 4.640 0.020 0.000 0.198 44 D C 2.216 178.328 176.300 -0.312 0.000 0.990 44 D CA 0.961 54.816 54.000 -0.242 0.000 0.839 44 D CB -0.186 40.436 40.800 -0.296 0.000 0.948 44 D HN 0.047 nan 8.370 nan 0.000 0.460 45 R N 0.402 120.628 120.500 -0.457 0.000 2.235 45 R HA 0.065 4.417 4.340 0.020 0.000 0.213 45 R C 0.757 176.910 176.300 -0.246 0.000 1.059 45 R CA 0.260 56.075 56.100 -0.476 0.000 0.997 45 R CB -0.445 29.401 30.300 -0.757 0.000 0.884 45 R HN 0.141 nan 8.270 nan 0.000 0.462 46 L N 0.000 121.117 121.223 -0.176 0.000 0.000 46 L HA 0.000 4.352 4.340 0.020 0.000 0.000 46 L CA 0.000 54.777 54.840 -0.105 0.000 0.000 46 L CB 0.000 42.014 42.059 -0.074 0.000 0.000 46 L HN 0.000 nan 8.230 nan 0.000 0.000