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_G 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 1.675 117.375 115.700 -0.000 0.000 2.560 23 S HA 0.273 4.742 4.470 -0.002 0.000 0.284 23 S C -0.339 174.261 174.600 -0.000 0.000 1.327 23 S CA -0.078 58.121 58.200 -0.001 0.000 1.055 23 S CB -0.202 62.997 63.200 -0.000 0.000 0.868 23 S HN 0.612 nan 8.310 nan 0.000 0.506 24 D N 3.042 123.442 120.400 -0.001 0.000 2.400 24 D HA 0.130 4.769 4.640 -0.002 0.000 0.238 24 D C -1.363 174.937 176.300 -0.000 0.000 1.157 24 D CA -1.526 52.474 54.000 -0.001 0.000 0.889 24 D CB 0.114 40.913 40.800 -0.001 0.000 1.199 24 D HN 0.177 nan 8.370 nan 0.000 0.436 25 P HA -0.127 nan 4.420 nan 0.000 0.216 25 P C 1.590 178.890 177.300 0.000 0.000 1.153 25 P CA 0.980 64.080 63.100 0.001 0.000 0.858 25 P CB 0.222 31.923 31.700 0.001 0.000 0.789 26 L N -1.520 119.703 121.223 -0.000 0.000 2.141 26 L HA -0.126 4.213 4.340 -0.002 0.000 0.209 26 L C 2.322 179.191 176.870 -0.002 0.000 1.094 26 L CA 1.090 55.929 54.840 -0.001 0.000 0.763 26 L CB -0.798 41.260 42.059 -0.002 0.000 0.908 26 L HN -0.115 nan 8.230 nan 0.000 0.437 27 V N -1.002 118.911 119.914 -0.002 0.000 2.323 27 V HA -0.212 3.907 4.120 -0.002 0.000 0.244 27 V C 2.412 178.505 176.094 -0.000 0.000 1.041 27 V CA 1.328 63.627 62.300 -0.002 0.000 1.025 27 V CB -0.217 31.605 31.823 -0.002 0.000 0.656 27 V HN 0.172 nan 8.190 nan 0.000 0.451 28 V N 0.618 120.532 119.914 0.001 0.000 2.287 28 V HA -0.287 3.832 4.120 -0.002 0.000 0.248 28 V C 2.768 178.864 176.094 0.004 0.000 1.053 28 V CA 2.150 64.451 62.300 0.002 0.000 1.027 28 V CB -1.262 30.563 31.823 0.003 0.000 0.646 28 V HN 0.554 nan 8.190 nan 0.000 0.447 29 A N 0.005 122.827 122.820 0.003 0.000 1.908 29 A HA -0.148 4.171 4.320 -0.002 0.000 0.218 29 A C 2.411 179.998 177.584 0.005 0.000 1.181 29 A CA 2.243 54.282 52.037 0.005 0.000 0.627 29 A CB -0.799 18.203 19.000 0.003 0.000 0.818 29 A HN 0.598 nan 8.150 nan 0.000 0.445 30 A N -0.814 122.007 122.820 0.001 0.000 1.930 30 A HA -0.016 4.303 4.320 -0.002 0.000 0.217 30 A C 2.414 180.000 177.584 0.002 0.000 1.175 30 A CA 1.927 53.963 52.037 -0.001 0.000 0.627 30 A CB -0.699 18.297 19.000 -0.006 0.000 0.815 30 A HN 0.448 nan 8.150 nan 0.000 0.443 31 S N -0.289 115.413 115.700 0.004 0.000 2.368 31 S HA 0.045 4.514 4.470 -0.002 0.000 0.224 31 S C 1.069 175.678 174.600 0.014 0.000 1.029 31 S CA 0.458 58.662 58.200 0.007 0.000 0.988 31 S CB -0.429 62.774 63.200 0.005 0.000 0.838 31 S HN 0.516 nan 8.310 nan 0.000 0.462 35 I N 1.147 121.750 120.570 0.056 0.000 2.226 35 I HA -0.093 4.076 4.170 -0.002 0.000 0.245 35 I C 2.571 178.725 176.117 0.061 0.000 1.100 35 I CA 1.212 62.541 61.300 0.048 0.000 1.374 35 I CB -0.114 37.905 38.000 0.031 0.000 1.057 35 I HN 0.262 nan 8.210 nan 0.000 0.413 36 L N 0.669 121.935 121.223 0.071 0.000 2.042 36 L HA -0.283 4.056 4.340 -0.002 0.000 0.210 36 L C 2.626 179.562 176.870 0.110 0.000 1.076 36 L CA 2.140 57.026 54.840 0.076 0.000 0.749 36 L CB -0.913 41.188 42.059 0.069 0.000 0.893 36 L HN 0.263 nan 8.230 nan 0.000 0.432 37 H N -0.836 118.260 119.070 0.043 0.000 2.319 37 H HA -0.210 4.347 4.556 0.000 0.000 0.299 37 H C 2.005 177.393 175.328 0.100 0.000 1.092 37 H CA 2.372 58.458 56.048 0.063 0.000 1.302 37 H CB -0.366 29.416 29.762 0.034 0.000 1.373 37 H HN 0.386 nan 8.280 nan 0.000 0.497 38 L N 0.187 121.394 121.223 -0.027 0.000 2.012 38 L HA -0.100 4.239 4.340 -0.002 0.000 0.210 38 L C 2.200 179.091 176.870 0.035 0.000 1.073 38 L CA 1.815 56.616 54.840 -0.065 0.000 0.748 38 L CB -0.746 41.304 42.059 -0.015 0.000 0.891 38 L HN 0.449 nan 8.230 nan 0.000 0.431 39 I N -0.878 119.717 120.570 0.041 0.000 2.315 39 I HA -0.297 3.872 4.170 -0.002 0.000 0.248 39 I C 2.371 178.515 176.117 0.046 0.000 1.117 39 I CA 1.219 62.549 61.300 0.051 0.000 1.404 39 I CB -0.318 37.705 38.000 0.038 0.000 1.071 39 I HN 0.285 nan 8.210 nan 0.000 0.419 40 L N -0.996 120.249 121.223 0.038 0.000 2.093 40 L HA -0.214 4.125 4.340 -0.002 0.000 0.208 40 L C 2.442 179.326 176.870 0.023 0.000 1.085 40 L CA 1.384 56.242 54.840 0.030 0.000 0.755 40 L CB -0.633 41.459 42.059 0.055 0.000 0.904 40 L HN 0.428 nan 8.230 nan 0.000 0.435 41 W N 1.227 122.410 121.300 -0.195 0.000 2.355 41 W HA -0.202 4.457 4.660 -0.002 0.000 0.309 41 W C 2.309 178.765 176.519 -0.105 0.000 1.206 41 W CA 1.587 58.818 57.345 -0.190 0.000 1.284 41 W CB -0.070 29.195 29.460 -0.326 0.000 1.145 41 W HN -0.043 nan 8.180 nan 0.000 0.502 42 I N 0.214 120.878 120.570 0.157 0.000 2.142 42 I HA -0.361 3.808 4.170 -0.002 0.000 0.240 42 I C 2.393 178.443 176.117 -0.111 0.000 1.078 42 I CA 1.508 62.821 61.300 0.022 0.000 1.343 42 I CB -0.916 37.155 38.000 0.118 0.000 1.046 42 I HN -0.012 nan 8.210 nan 0.000 0.405 43 L N 0.204 121.390 121.223 -0.062 0.000 2.083 43 L HA -0.244 4.095 4.340 -0.002 0.000 0.209 43 L C 2.174 178.975 176.870 -0.115 0.000 1.083 43 L CA 1.166 55.964 54.840 -0.069 0.000 0.752 43 L CB -0.790 41.249 42.059 -0.034 0.000 0.899 43 L HN 0.259 nan 8.230 nan 0.000 0.433 44 D N 0.242 120.548 120.400 -0.156 0.000 2.133 44 D HA -0.182 4.457 4.640 -0.002 0.000 0.195 44 D C 2.361 178.513 176.300 -0.246 0.000 0.997 44 D CA 1.292 55.176 54.000 -0.193 0.000 0.840 44 D CB -0.093 40.565 40.800 -0.236 0.000 0.947 44 D HN 0.278 nan 8.370 nan 0.000 0.452 45 R N -0.443 119.843 120.500 -0.357 0.000 2.148 45 R HA 0.001 4.340 4.340 -0.002 0.000 0.223 45 R C 0.644 176.826 176.300 -0.196 0.000 1.088 45 R CA -0.111 55.787 56.100 -0.338 0.000 0.985 45 R CB -0.050 29.952 30.300 -0.496 0.000 0.880 45 R HN 0.104 nan 8.270 nan 0.000 0.451 46 L N 0.000 121.131 121.223 -0.154 0.000 0.000 46 L HA 0.000 4.339 4.340 -0.002 0.000 0.000 46 L CA 0.000 54.783 54.840 -0.095 0.000 0.000 46 L CB 0.000 42.017 42.059 -0.071 0.000 0.000 46 L HN 0.000 nan 8.230 nan 0.000 0.000