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_A 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 0.001 0.000 1.055 22 S CA 0.000 58.201 58.200 0.001 0.000 1.107 22 S CB 0.000 63.201 63.200 0.001 0.000 0.593 23 S N 0.491 116.192 115.700 0.001 0.000 2.664 23 S HA 0.665 5.127 4.470 -0.014 0.000 0.304 23 S C -1.104 173.496 174.600 0.001 0.000 1.099 23 S CA -0.787 57.413 58.200 0.001 0.000 1.003 23 S CB 0.702 63.902 63.200 0.001 0.000 1.092 23 S HN 0.751 nan 8.310 nan 0.000 0.525 24 D N 2.403 122.804 120.400 0.001 0.000 2.443 24 D HA 0.158 4.789 4.640 -0.014 0.000 0.239 24 D C -1.562 174.739 176.300 0.001 0.000 1.136 24 D CA -1.200 52.801 54.000 0.001 0.000 0.879 24 D CB 0.219 41.020 40.800 0.001 0.000 1.195 24 D HN 0.130 nan 8.370 nan 0.000 0.443 25 P HA -0.140 nan 4.420 nan 0.000 0.217 25 P C 1.562 178.863 177.300 0.002 0.000 1.148 25 P CA 0.651 63.752 63.100 0.002 0.000 0.828 25 P CB 0.195 31.896 31.700 0.002 0.000 0.783 26 L N -1.220 120.004 121.223 0.002 0.000 2.141 26 L HA -0.101 4.230 4.340 -0.014 0.000 0.209 26 L C 1.954 178.825 176.870 0.002 0.000 1.094 26 L CA 1.370 56.211 54.840 0.002 0.000 0.763 26 L CB -0.501 41.558 42.059 0.001 0.000 0.908 26 L HN -0.190 nan 8.230 nan 0.000 0.437 27 V N -0.671 119.244 119.914 0.002 0.000 2.453 27 V HA -0.208 3.904 4.120 -0.014 0.000 0.247 27 V C 2.488 178.584 176.094 0.004 0.000 1.048 27 V CA 1.487 63.788 62.300 0.002 0.000 1.049 27 V CB -0.067 31.757 31.823 0.001 0.000 0.672 27 V HN 0.342 nan 8.190 nan 0.000 0.457 28 V N 0.664 120.580 119.914 0.004 0.000 2.287 28 V HA -0.278 3.833 4.120 -0.014 0.000 0.248 28 V C 2.736 178.834 176.094 0.006 0.000 1.053 28 V CA 2.117 64.420 62.300 0.005 0.000 1.027 28 V CB -1.277 30.549 31.823 0.004 0.000 0.646 28 V HN 0.553 nan 8.190 nan 0.000 0.447 29 A N 0.031 122.854 122.820 0.006 0.000 1.933 29 A HA -0.082 4.230 4.320 -0.014 0.000 0.218 29 A C 2.423 180.012 177.584 0.008 0.000 1.175 29 A CA 2.039 54.080 52.037 0.007 0.000 0.628 29 A CB -0.763 18.240 19.000 0.004 0.000 0.814 29 A HN 0.582 nan 8.150 nan 0.000 0.444 30 A N -0.616 122.208 122.820 0.007 0.000 1.933 30 A HA -0.047 4.265 4.320 -0.014 0.000 0.218 30 A C 2.435 180.027 177.584 0.014 0.000 1.175 30 A CA 2.023 54.065 52.037 0.009 0.000 0.628 30 A CB -0.749 18.255 19.000 0.006 0.000 0.814 30 A HN 0.448 nan 8.150 nan 0.000 0.444 31 S N -0.262 115.445 115.700 0.012 0.000 2.355 31 S HA 0.032 4.494 4.470 -0.014 0.000 0.222 31 S C 1.115 175.726 174.600 0.019 0.000 1.031 31 S CA 0.538 58.746 58.200 0.013 0.000 0.993 31 S CB -0.472 62.734 63.200 0.009 0.000 0.859 31 S HN 0.519 nan 8.310 nan 0.000 0.453 35 I N 0.991 121.593 120.570 0.053 0.000 2.252 35 I HA -0.034 4.127 4.170 -0.014 0.000 0.245 35 I C 2.514 178.673 176.117 0.071 0.000 1.102 35 I CA 0.989 62.317 61.300 0.046 0.000 1.385 35 I CB -0.080 37.940 38.000 0.032 0.000 1.064 35 I HN 0.238 nan 8.210 nan 0.000 0.414 36 L N 0.398 121.669 121.223 0.079 0.000 2.042 36 L HA -0.302 4.029 4.340 -0.014 0.000 0.210 36 L C 2.579 179.543 176.870 0.157 0.000 1.076 36 L CA 2.029 56.924 54.840 0.093 0.000 0.749 36 L CB -0.929 41.171 42.059 0.069 0.000 0.893 36 L HN 0.313 nan 8.230 nan 0.000 0.432 37 H N -1.549 117.546 119.070 0.042 0.000 2.319 37 H HA -0.220 4.331 4.556 -0.008 0.000 0.299 37 H C 2.212 177.598 175.328 0.096 0.000 1.092 37 H CA 1.651 57.733 56.048 0.056 0.000 1.302 37 H CB 0.120 29.898 29.762 0.026 0.000 1.373 37 H HN 0.373 nan 8.280 nan 0.000 0.497 38 L N 1.140 122.402 121.223 0.065 0.000 1.989 38 L HA -0.182 4.149 4.340 -0.014 0.000 0.211 38 L C 2.322 179.296 176.870 0.173 0.000 1.071 38 L CA 1.521 56.385 54.840 0.040 0.000 0.749 38 L CB -0.696 41.363 42.059 -0.001 0.000 0.890 38 L HN 0.374 nan 8.230 nan 0.000 0.431 39 I N -0.896 119.753 120.570 0.133 0.000 2.151 39 I HA -0.379 3.782 4.170 -0.014 0.000 0.243 39 I C 2.421 178.615 176.117 0.128 0.000 1.080 39 I CA 1.734 63.104 61.300 0.117 0.000 1.339 39 I CB -0.417 37.631 38.000 0.081 0.000 1.039 39 I HN 0.295 nan 8.210 nan 0.000 0.409 40 L N -1.060 120.257 121.223 0.158 0.000 2.083 40 L HA -0.228 4.103 4.340 -0.014 0.000 0.209 40 L C 2.439 179.408 176.870 0.166 0.000 1.083 40 L CA 1.439 56.367 54.840 0.147 0.000 0.752 40 L CB -0.606 41.557 42.059 0.172 0.000 0.899 40 L HN 0.441 nan 8.230 nan 0.000 0.433 41 W N 1.033 122.358 121.300 0.041 0.000 2.381 41 W HA -0.167 4.489 4.660 -0.006 0.000 0.301 41 W C 2.240 178.756 176.519 -0.005 0.000 1.205 41 W CA 1.393 58.742 57.345 0.006 0.000 1.285 41 W CB -0.069 29.352 29.460 -0.066 0.000 1.133 41 W HN -0.034 nan 8.180 nan 0.000 0.521 42 I N 0.409 121.049 120.570 0.117 0.000 2.142 42 I HA -0.363 3.798 4.170 -0.014 0.000 0.240 42 I C 2.425 178.448 176.117 -0.157 0.000 1.078 42 I CA 1.539 62.798 61.300 -0.068 0.000 1.343 42 I CB -0.885 37.173 38.000 0.096 0.000 1.046 42 I HN -0.014 nan 8.210 nan 0.000 0.405 43 L N 0.298 121.481 121.223 -0.067 0.000 2.042 43 L HA -0.267 4.064 4.340 -0.014 0.000 0.210 43 L C 2.275 179.076 176.870 -0.115 0.000 1.076 43 L CA 1.685 56.484 54.840 -0.068 0.000 0.749 43 L CB -0.773 41.273 42.059 -0.021 0.000 0.893 43 L HN 0.309 nan 8.230 nan 0.000 0.432 44 D N -0.105 120.207 120.400 -0.146 0.000 2.123 44 D HA -0.195 4.437 4.640 -0.014 0.000 0.196 44 D C 2.329 178.475 176.300 -0.257 0.000 0.992 44 D CA 1.210 55.104 54.000 -0.177 0.000 0.833 44 D CB 0.157 40.854 40.800 -0.172 0.000 0.954 44 D HN 0.004 nan 8.370 nan 0.000 0.455 45 R N -0.112 120.134 120.500 -0.422 0.000 2.092 45 R HA 0.072 4.403 4.340 -0.014 0.000 0.231 45 R C 1.138 177.290 176.300 -0.245 0.000 1.119 45 R CA 0.180 56.023 56.100 -0.428 0.000 0.970 45 R CB -0.904 28.971 30.300 -0.708 0.000 0.864 45 R HN 0.321 nan 8.270 nan 0.000 0.440 46 L N 0.000 121.104 121.223 -0.198 0.000 0.000 46 L HA 0.000 4.331 4.340 -0.014 0.000 0.000 46 L CA 0.000 54.768 54.840 -0.120 0.000 0.000 46 L CB 0.000 42.005 42.059 -0.089 0.000 0.000 46 L HN 0.000 nan 8.230 nan 0.000 0.000