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_E 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 58.200 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 2.065 117.766 115.700 0.001 0.000 2.568 23 S HA 0.615 5.085 4.470 -0.001 0.000 0.293 23 S C -1.793 172.807 174.600 0.001 0.000 1.089 23 S CA -0.702 57.499 58.200 0.001 0.000 0.945 23 S CB 1.454 64.655 63.200 0.001 0.000 1.077 23 S HN 0.319 nan 8.310 nan 0.000 0.485 24 D N 2.728 123.128 120.400 0.001 0.000 2.414 24 D HA 0.184 4.823 4.640 -0.001 0.000 0.242 24 D C -1.521 174.780 176.300 0.001 0.000 1.129 24 D CA -1.427 52.573 54.000 0.001 0.000 0.885 24 D CB 0.347 41.148 40.800 0.001 0.000 1.198 24 D HN 0.114 nan 8.370 nan 0.000 0.437 25 P HA -0.206 nan 4.420 nan 0.000 0.217 25 P C 1.525 178.826 177.300 0.002 0.000 1.158 25 P CA 0.711 63.812 63.100 0.002 0.000 0.887 25 P CB 0.193 31.894 31.700 0.001 0.000 0.792 26 L N -0.938 120.286 121.223 0.001 0.000 2.083 26 L HA -0.134 4.206 4.340 -0.001 0.000 0.209 26 L C 2.213 179.084 176.870 0.002 0.000 1.083 26 L CA 1.758 56.599 54.840 0.001 0.000 0.752 26 L CB -1.068 40.992 42.059 0.001 0.000 0.899 26 L HN -0.168 nan 8.230 nan 0.000 0.433 27 V N -1.706 118.209 119.914 0.002 0.000 2.379 27 V HA -0.224 3.896 4.120 -0.001 0.000 0.245 27 V C 2.448 178.544 176.094 0.004 0.000 1.044 27 V CA 1.404 63.705 62.300 0.002 0.000 1.036 27 V CB -0.464 31.360 31.823 0.001 0.000 0.664 27 V HN 0.278 nan 8.190 nan 0.000 0.453 28 V N 0.724 120.640 119.914 0.004 0.000 2.332 28 V HA -0.302 3.817 4.120 -0.001 0.000 0.248 28 V C 2.740 178.838 176.094 0.006 0.000 1.055 28 V CA 2.211 64.514 62.300 0.005 0.000 1.038 28 V CB -1.298 30.528 31.823 0.004 0.000 0.651 28 V HN 0.558 nan 8.190 nan 0.000 0.450 29 A N -0.003 122.820 122.820 0.005 0.000 1.898 29 A HA -0.066 4.254 4.320 -0.001 0.000 0.216 29 A C 2.440 180.028 177.584 0.007 0.000 1.181 29 A CA 1.997 54.037 52.037 0.006 0.000 0.620 29 A CB -0.824 18.178 19.000 0.004 0.000 0.819 29 A HN 0.585 nan 8.150 nan 0.000 0.442 30 A N -0.449 122.375 122.820 0.007 0.000 1.933 30 A HA -0.078 4.241 4.320 -0.001 0.000 0.218 30 A C 2.415 180.008 177.584 0.015 0.000 1.175 30 A CA 2.108 54.150 52.037 0.009 0.000 0.628 30 A CB -0.778 18.226 19.000 0.007 0.000 0.814 30 A HN 0.460 nan 8.150 nan 0.000 0.444 31 S N -0.339 115.368 115.700 0.012 0.000 2.383 31 S HA 0.048 4.517 4.470 -0.001 0.000 0.227 31 S C 1.091 175.703 174.600 0.020 0.000 1.026 31 S CA 0.503 58.711 58.200 0.014 0.000 0.981 31 S CB -0.426 62.779 63.200 0.009 0.000 0.818 31 S HN 0.522 nan 8.310 nan 0.000 0.472 35 I N 1.088 121.692 120.570 0.056 0.000 2.179 35 I HA -0.081 4.089 4.170 -0.001 0.000 0.242 35 I C 2.563 178.724 176.117 0.073 0.000 1.088 35 I CA 1.112 62.441 61.300 0.048 0.000 1.357 35 I CB -0.166 37.854 38.000 0.034 0.000 1.051 35 I HN 0.244 nan 8.210 nan 0.000 0.409 36 L N 0.565 121.836 121.223 0.080 0.000 2.042 36 L HA -0.306 4.034 4.340 -0.001 0.000 0.210 36 L C 2.584 179.547 176.870 0.155 0.000 1.076 36 L CA 2.055 56.950 54.840 0.092 0.000 0.749 36 L CB -1.003 41.095 42.059 0.066 0.000 0.893 36 L HN 0.297 nan 8.230 nan 0.000 0.432 37 H N -1.542 117.553 119.070 0.041 0.000 2.289 37 H HA -0.241 4.315 4.556 -0.001 0.000 0.296 37 H C 2.209 177.593 175.328 0.093 0.000 1.091 37 H CA 1.771 57.851 56.048 0.054 0.000 1.274 37 H CB 0.068 29.843 29.762 0.021 0.000 1.364 37 H HN 0.370 nan 8.280 nan 0.000 0.490 38 L N 1.052 122.326 121.223 0.085 0.000 2.042 38 L HA -0.163 4.176 4.340 -0.001 0.000 0.210 38 L C 2.291 179.266 176.870 0.175 0.000 1.076 38 L CA 1.418 56.291 54.840 0.055 0.000 0.749 38 L CB -0.623 41.438 42.059 0.003 0.000 0.893 38 L HN 0.386 nan 8.230 nan 0.000 0.432 39 I N -1.089 119.562 120.570 0.136 0.000 2.163 39 I HA -0.356 3.813 4.170 -0.001 0.000 0.243 39 I C 2.409 178.605 176.117 0.132 0.000 1.085 39 I CA 1.536 62.906 61.300 0.118 0.000 1.347 39 I CB -0.361 37.688 38.000 0.081 0.000 1.044 39 I HN 0.267 nan 8.210 nan 0.000 0.408 40 L N -0.871 120.445 121.223 0.156 0.000 2.046 40 L HA -0.241 4.099 4.340 -0.001 0.000 0.208 40 L C 2.471 179.442 176.870 0.169 0.000 1.077 40 L CA 1.586 56.514 54.840 0.145 0.000 0.747 40 L CB -0.613 41.542 42.059 0.160 0.000 0.896 40 L HN 0.447 nan 8.230 nan 0.000 0.432 41 W N 1.060 122.388 121.300 0.046 0.000 2.355 41 W HA -0.192 4.469 4.660 0.000 0.000 0.309 41 W C 2.290 178.810 176.519 0.002 0.000 1.206 41 W CA 1.481 58.836 57.345 0.017 0.000 1.284 41 W CB -0.152 29.287 29.460 -0.037 0.000 1.145 41 W HN -0.042 nan 8.180 nan 0.000 0.502 42 I N 0.268 120.932 120.570 0.157 0.000 2.163 42 I HA -0.356 3.814 4.170 -0.001 0.000 0.243 42 I C 2.296 178.319 176.117 -0.157 0.000 1.085 42 I CA 1.174 62.439 61.300 -0.058 0.000 1.347 42 I CB -0.890 37.181 38.000 0.119 0.000 1.044 42 I HN 0.019 nan 8.210 nan 0.000 0.408 43 L N 0.555 121.740 121.223 -0.063 0.000 2.042 43 L HA -0.271 4.069 4.340 -0.001 0.000 0.210 43 L C 2.151 178.952 176.870 -0.115 0.000 1.076 43 L CA 1.994 56.795 54.840 -0.065 0.000 0.749 43 L CB -1.023 41.026 42.059 -0.015 0.000 0.893 43 L HN 0.278 nan 8.230 nan 0.000 0.432 44 D N -1.129 119.184 120.400 -0.146 0.000 2.123 44 D HA -0.213 4.427 4.640 -0.001 0.000 0.196 44 D C 2.186 178.339 176.300 -0.244 0.000 0.992 44 D CA 1.010 54.909 54.000 -0.169 0.000 0.833 44 D CB 0.158 40.863 40.800 -0.159 0.000 0.954 44 D HN -0.063 nan 8.370 nan 0.000 0.455 45 R N -0.245 120.008 120.500 -0.412 0.000 2.148 45 R HA 0.198 4.538 4.340 -0.001 0.000 0.223 45 R C 0.581 176.732 176.300 -0.249 0.000 1.088 45 R CA 0.230 56.080 56.100 -0.416 0.000 0.985 45 R CB -0.575 29.290 30.300 -0.725 0.000 0.880 45 R HN 0.290 nan 8.270 nan 0.000 0.451 46 L N 0.000 121.103 121.223 -0.199 0.000 0.000 46 L HA 0.000 4.340 4.340 -0.001 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