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_C 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 0.000 0.000 0.593 23 S N 1.019 116.719 115.700 0.000 0.000 2.549 23 S HA 0.649 5.116 4.470 -0.005 0.000 0.297 23 S C -1.006 173.594 174.600 -0.000 0.000 1.115 23 S CA -0.756 57.444 58.200 -0.000 0.000 1.059 23 S CB 0.891 64.091 63.200 0.000 0.000 1.046 23 S HN 0.717 nan 8.310 nan 0.000 0.506 24 D N 2.453 122.852 120.400 -0.001 0.000 2.362 24 D HA 0.194 4.830 4.640 -0.005 0.000 0.242 24 D C -1.505 174.795 176.300 -0.000 0.000 1.132 24 D CA -1.586 52.414 54.000 -0.000 0.000 0.907 24 D CB 0.131 40.931 40.800 -0.001 0.000 1.195 24 D HN 0.133 nan 8.370 nan 0.000 0.429 25 P HA -0.135 nan 4.420 nan 0.000 0.216 25 P C 1.513 178.813 177.300 0.001 0.000 1.154 25 P CA 1.023 64.123 63.100 0.001 0.000 0.865 25 P CB 0.214 31.915 31.700 0.001 0.000 0.789 26 L N -1.658 119.564 121.223 -0.000 0.000 2.201 26 L HA -0.116 4.221 4.340 -0.005 0.000 0.212 26 L C 2.276 179.145 176.870 -0.001 0.000 1.105 26 L CA 1.024 55.863 54.840 -0.001 0.000 0.775 26 L CB -0.737 41.321 42.059 -0.002 0.000 0.913 26 L HN -0.112 nan 8.230 nan 0.000 0.440 27 V N -1.198 118.715 119.914 -0.001 0.000 2.488 27 V HA -0.171 3.945 4.120 -0.005 0.000 0.246 27 V C 2.369 178.463 176.094 0.000 0.000 1.046 27 V CA 1.043 63.342 62.300 -0.002 0.000 1.053 27 V CB 0.076 31.897 31.823 -0.002 0.000 0.679 27 V HN 0.159 nan 8.190 nan 0.000 0.458 28 V N 0.623 120.538 119.914 0.001 0.000 2.295 28 V HA -0.265 3.852 4.120 -0.005 0.000 0.246 28 V C 2.771 178.868 176.094 0.004 0.000 1.049 28 V CA 2.099 64.401 62.300 0.003 0.000 1.024 28 V CB -1.171 30.653 31.823 0.003 0.000 0.648 28 V HN 0.546 nan 8.190 nan 0.000 0.447 29 A N 0.061 122.883 122.820 0.004 0.000 1.908 29 A HA -0.182 4.135 4.320 -0.005 0.000 0.218 29 A C 2.409 179.996 177.584 0.005 0.000 1.181 29 A CA 2.352 54.392 52.037 0.005 0.000 0.627 29 A CB -0.842 18.159 19.000 0.003 0.000 0.818 29 A HN 0.599 nan 8.150 nan 0.000 0.445 30 A N -0.847 121.974 122.820 0.002 0.000 1.969 30 A HA -0.011 4.306 4.320 -0.005 0.000 0.218 30 A C 2.413 180.000 177.584 0.004 0.000 1.169 30 A CA 1.937 53.974 52.037 -0.000 0.000 0.635 30 A CB -0.694 18.303 19.000 -0.005 0.000 0.810 30 A HN 0.457 nan 8.150 nan 0.000 0.445 31 S N -0.261 115.443 115.700 0.005 0.000 2.368 31 S HA 0.054 4.521 4.470 -0.005 0.000 0.224 31 S C 1.081 175.690 174.600 0.016 0.000 1.029 31 S CA 0.412 58.617 58.200 0.009 0.000 0.988 31 S CB -0.426 62.778 63.200 0.006 0.000 0.838 31 S HN 0.519 nan 8.310 nan 0.000 0.462 35 I N 1.083 121.688 120.570 0.057 0.000 2.226 35 I HA -0.064 4.102 4.170 -0.005 0.000 0.245 35 I C 2.562 178.715 176.117 0.060 0.000 1.100 35 I CA 1.137 62.465 61.300 0.047 0.000 1.374 35 I CB -0.121 37.897 38.000 0.031 0.000 1.057 35 I HN 0.257 nan 8.210 nan 0.000 0.413 36 L N 0.754 122.019 121.223 0.070 0.000 2.013 36 L HA -0.313 4.024 4.340 -0.005 0.000 0.212 36 L C 2.646 179.584 176.870 0.113 0.000 1.073 36 L CA 2.245 57.132 54.840 0.077 0.000 0.753 36 L CB -0.943 41.158 42.059 0.071 0.000 0.890 36 L HN 0.288 nan 8.230 nan 0.000 0.432 37 H N -0.909 118.186 119.070 0.041 0.000 2.319 37 H HA -0.228 4.328 4.556 0.001 0.000 0.297 37 H C 2.019 177.404 175.328 0.094 0.000 1.097 37 H CA 2.454 58.537 56.048 0.057 0.000 1.285 37 H CB -0.503 29.274 29.762 0.026 0.000 1.368 37 H HN 0.365 nan 8.280 nan 0.000 0.495 38 L N 0.231 121.415 121.223 -0.064 0.000 2.012 38 L HA -0.135 4.202 4.340 -0.005 0.000 0.210 38 L C 2.345 179.243 176.870 0.047 0.000 1.073 38 L CA 1.851 56.645 54.840 -0.078 0.000 0.748 38 L CB -0.828 41.217 42.059 -0.024 0.000 0.891 38 L HN 0.478 nan 8.230 nan 0.000 0.431 39 I N -1.436 119.164 120.570 0.050 0.000 2.252 39 I HA -0.276 3.890 4.170 -0.005 0.000 0.245 39 I C 2.222 178.373 176.117 0.058 0.000 1.102 39 I CA 0.644 61.979 61.300 0.058 0.000 1.385 39 I CB -0.309 37.717 38.000 0.043 0.000 1.064 39 I HN 0.260 nan 8.210 nan 0.000 0.414 40 L N -0.357 120.900 121.223 0.058 0.000 2.042 40 L HA -0.239 4.098 4.340 -0.005 0.000 0.210 40 L C 2.209 179.113 176.870 0.058 0.000 1.076 40 L CA 1.891 56.765 54.840 0.056 0.000 0.749 40 L CB -1.284 40.826 42.059 0.085 0.000 0.893 40 L HN 0.410 nan 8.230 nan 0.000 0.432 41 W N 0.228 121.438 121.300 -0.150 0.000 2.358 41 W HA -0.218 4.438 4.660 -0.006 0.000 0.303 41 W C 2.437 178.903 176.519 -0.089 0.000 1.208 41 W CA 1.658 58.913 57.345 -0.150 0.000 1.274 41 W CB -0.126 29.169 29.460 -0.273 0.000 1.138 41 W HN 0.099 nan 8.180 nan 0.000 0.515 42 I N 0.268 120.902 120.570 0.108 0.000 2.179 42 I HA -0.354 3.813 4.170 -0.005 0.000 0.242 42 I C 2.414 178.438 176.117 -0.154 0.000 1.088 42 I CA 1.479 62.745 61.300 -0.057 0.000 1.357 42 I CB -0.871 37.183 38.000 0.090 0.000 1.051 42 I HN -0.014 nan 8.210 nan 0.000 0.409 43 L N 0.138 121.314 121.223 -0.079 0.000 2.083 43 L HA -0.231 4.106 4.340 -0.005 0.000 0.209 43 L C 2.174 178.973 176.870 -0.120 0.000 1.083 43 L CA 1.129 55.922 54.840 -0.078 0.000 0.752 43 L CB -0.769 41.269 42.059 -0.034 0.000 0.899 43 L HN 0.256 nan 8.230 nan 0.000 0.433 44 D N 0.299 120.607 120.400 -0.153 0.000 2.133 44 D HA -0.185 4.452 4.640 -0.005 0.000 0.195 44 D C 2.346 178.506 176.300 -0.233 0.000 0.997 44 D CA 1.310 55.204 54.000 -0.177 0.000 0.840 44 D CB -0.095 40.588 40.800 -0.195 0.000 0.947 44 D HN 0.273 nan 8.370 nan 0.000 0.452 45 R N -0.293 119.993 120.500 -0.357 0.000 2.193 45 R HA 0.095 4.432 4.340 -0.005 0.000 0.213 45 R C 1.124 177.299 176.300 -0.209 0.000 1.055 45 R CA -0.003 55.892 56.100 -0.343 0.000 0.995 45 R CB 0.045 30.023 30.300 -0.538 0.000 0.893 45 R HN 0.185 nan 8.270 nan 0.000 0.459 46 L N 0.000 121.122 121.223 -0.168 0.000 0.000 46 L HA 0.000 4.337 4.340 -0.005 0.000 0.000 46 L CA 0.000 54.776 54.840 -0.106 0.000 0.000 46 L CB 0.000 42.011 42.059 -0.080 0.000 0.000 46 L HN 0.000 nan 8.230 nan 0.000 0.000