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 2b3g_1_B DATA FIRST_RESID 33 DATA SEQUENCE SPLPSQAMDD LMLSPDDIEQ WFTE 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 33 S HA 0.000 nan 4.470 nan 0.000 0.327 33 S C 0.000 174.601 174.600 0.001 0.000 1.055 33 S CA 0.000 58.202 58.200 0.004 0.000 1.107 33 S CB 0.000 63.203 63.200 0.005 0.000 0.593 34 P HA 0.680 nan 4.420 nan 0.000 0.298 34 P C -1.281 176.021 177.300 0.004 0.000 1.314 34 P CA -0.612 62.490 63.100 0.003 0.000 0.854 34 P CB 0.702 32.402 31.700 0.000 0.000 1.019 35 L N 4.162 125.389 121.223 0.006 0.000 2.331 35 L HA 0.333 4.675 4.340 0.004 0.000 0.275 35 L C -1.362 175.512 176.870 0.007 0.000 1.022 35 L CA -2.089 52.754 54.840 0.006 0.000 0.812 35 L CB 1.814 43.877 42.059 0.007 0.000 1.257 35 L HN 0.183 nan 8.230 nan 0.000 0.435 36 P HA -0.183 nan 4.420 nan 0.000 0.216 36 P C 1.402 178.708 177.300 0.009 0.000 1.150 36 P CA 1.257 64.362 63.100 0.007 0.000 0.843 36 P CB 0.189 31.892 31.700 0.006 0.000 0.787 37 S N -1.539 114.166 115.700 0.009 0.000 2.555 37 S HA -0.077 4.395 4.470 0.004 0.000 0.230 37 S C 1.648 176.255 174.600 0.013 0.000 0.978 37 S CA 0.493 58.699 58.200 0.010 0.000 0.934 37 S CB -0.850 62.355 63.200 0.009 0.000 0.766 37 S HN 0.256 nan 8.310 nan 0.000 0.533 38 Q N 0.317 120.126 119.800 0.014 0.000 2.403 38 Q HA 0.380 4.722 4.340 0.004 0.000 0.203 38 Q C 2.169 178.182 176.000 0.021 0.000 0.932 38 Q CA 0.368 56.182 55.803 0.018 0.000 0.945 38 Q CB -0.185 28.564 28.738 0.018 0.000 1.045 38 Q HN 0.737 nan 8.270 nan 0.000 0.511 39 A N 1.096 123.927 122.820 0.018 0.000 1.892 39 A HA -0.180 4.143 4.320 0.004 0.000 0.218 39 A C 1.735 179.334 177.584 0.026 0.000 1.188 39 A CA 1.326 53.374 52.037 0.019 0.000 0.631 39 A CB -0.112 18.897 19.000 0.015 0.000 0.822 39 A HN 0.268 nan 8.150 nan 0.000 0.447 40 M N 0.200 119.815 119.600 0.025 0.000 2.549 40 M HA 0.101 4.583 4.480 0.004 0.000 0.273 40 M C 0.128 176.449 176.300 0.035 0.000 1.213 40 M CA -0.021 55.297 55.300 0.030 0.000 0.976 40 M CB -0.499 32.115 32.600 0.024 0.000 1.457 40 M HN 0.269 nan 8.290 nan 0.000 0.485 41 D N 1.408 121.831 120.400 0.038 0.000 2.182 41 D HA -0.155 4.487 4.640 0.004 0.000 0.201 41 D C 1.195 177.529 176.300 0.056 0.000 0.986 41 D CA 1.205 55.231 54.000 0.042 0.000 0.847 41 D CB 0.105 40.931 40.800 0.043 0.000 0.942 41 D HN 0.298 nan 8.370 nan 0.000 0.467 42 D N 0.010 120.456 120.400 0.075 0.000 2.309 42 D HA -0.080 4.562 4.640 0.004 0.000 0.212 42 D C 2.124 178.466 176.300 0.069 0.000 0.968 42 D CA 0.119 54.181 54.000 0.103 0.000 0.882 42 D CB -0.149 40.742 40.800 0.150 0.000 0.918 42 D HN 0.292 nan 8.370 nan 0.000 0.503 43 L N -0.179 121.073 121.223 0.049 0.000 2.187 43 L HA -0.150 4.192 4.340 0.004 0.000 0.213 43 L C 1.970 178.852 176.870 0.019 0.000 1.100 43 L CA 0.753 55.612 54.840 0.031 0.000 0.765 43 L CB -0.247 41.827 42.059 0.024 0.000 0.904 43 L HN 0.055 nan 8.230 nan 0.000 0.437 44 M N -0.669 118.943 119.600 0.021 0.000 2.495 44 M HA 0.161 4.644 4.480 0.004 0.000 0.237 44 M C 0.566 176.865 176.300 -0.002 0.000 1.131 44 M CA 0.135 55.441 55.300 0.009 0.000 1.032 44 M CB -0.435 32.173 32.600 0.013 0.000 1.513 44 M HN 0.087 nan 8.290 nan 0.000 0.488 45 L N 1.042 122.263 121.223 -0.003 0.000 2.540 45 L HA -0.027 4.316 4.340 0.004 0.000 0.276 45 L C 1.041 177.867 176.870 -0.072 0.000 1.212 45 L CA -0.014 54.801 54.840 -0.042 0.000 0.893 45 L CB 0.181 42.196 42.059 -0.074 0.000 1.138 45 L HN 0.117 nan 8.230 nan 0.000 0.491 46 S N 5.468 121.119 115.700 -0.081 0.000 2.525 46 S HA 0.088 4.561 4.470 0.004 0.000 0.285 46 S C -0.960 173.564 174.600 -0.126 0.000 1.283 46 S CA -1.254 56.895 58.200 -0.084 0.000 1.072 46 S CB 0.764 63.922 63.200 -0.071 0.000 0.867 46 S HN 0.447 nan 8.310 nan 0.000 0.492 47 P HA -0.147 nan 4.420 nan 0.000 0.217 47 P C 0.659 177.881 177.300 -0.130 0.000 1.148 47 P CA 1.164 64.198 63.100 -0.110 0.000 0.828 47 P CB 0.056 31.712 31.700 -0.073 0.000 0.783 48 D N -0.124 120.209 120.400 -0.111 0.000 2.178 48 D HA -0.123 4.519 4.640 0.004 0.000 0.202 48 D C 1.509 177.712 176.300 -0.162 0.000 0.974 48 D CA 1.044 54.981 54.000 -0.105 0.000 0.841 48 D CB -0.599 40.159 40.800 -0.071 0.000 0.953 48 D HN 0.172 nan 8.370 nan 0.000 0.478 49 D N 0.102 120.367 120.400 -0.225 0.000 2.117 49 D HA -0.034 4.609 4.640 0.004 0.000 0.198 49 D C 2.186 178.068 176.300 -0.696 0.000 0.982 49 D CA 0.419 54.215 54.000 -0.340 0.000 0.828 49 D CB -0.053 40.572 40.800 -0.290 0.000 0.967 49 D HN 0.221 nan 8.370 nan 0.000 0.464 50 I N 1.072 121.211 120.570 -0.719 0.000 2.202 50 I HA -0.193 3.979 4.170 0.004 0.000 0.242 50 I C 2.180 178.134 176.117 -0.273 0.000 1.091 50 I CA 0.911 61.670 61.300 -0.901 0.000 1.368 50 I CB -0.247 37.455 38.000 -0.498 0.000 1.058 50 I HN -0.006 nan 8.210 nan 0.000 0.410 51 E N 0.925 121.046 120.200 -0.131 0.000 2.114 51 E HA -0.306 4.046 4.350 0.004 0.000 0.199 51 E C 2.081 178.744 176.600 0.105 0.000 1.008 51 E CA 1.462 57.880 56.400 0.030 0.000 0.810 51 E CB -0.411 29.275 29.700 -0.024 0.000 0.739 51 E HN 0.657 nan 8.360 nan 0.000 0.456 52 Q N -0.668 119.119 119.800 -0.022 0.000 2.297 52 Q HA -0.120 4.222 4.340 0.004 0.000 0.204 52 Q C 1.924 178.014 176.000 0.151 0.000 0.962 52 Q CA 0.571 56.397 55.803 0.039 0.000 0.879 52 Q CB -0.075 28.658 28.738 -0.008 0.000 0.947 52 Q HN 0.411 nan 8.270 nan 0.000 0.462 53 W N -0.394 120.924 121.300 0.030 0.000 2.392 53 W HA -0.112 4.548 4.660 0.001 0.000 0.279 53 W C 1.376 177.713 176.519 -0.302 0.000 1.225 53 W CA 0.648 57.903 57.345 -0.150 0.000 1.233 53 W CB -0.602 28.706 29.460 -0.252 0.000 1.122 53 W HN 0.160 nan 8.180 nan 0.000 0.561 54 F N -0.413 119.666 119.950 0.214 0.000 2.714 54 F HA -0.021 4.508 4.527 0.003 0.000 0.294 54 F C 2.300 178.148 175.800 0.079 0.000 1.120 54 F CA 1.629 59.706 58.000 0.129 0.000 1.398 54 F CB -0.426 38.634 39.000 0.101 0.000 1.120 54 F HN -0.196 nan 8.300 nan 0.000 0.589 55 T N -4.526 110.148 114.554 0.200 0.000 2.955 55 T HA 0.180 4.532 4.350 0.004 0.000 0.251 55 T C 0.710 175.459 174.700 0.081 0.000 1.002 55 T CA -0.021 62.154 62.100 0.126 0.000 0.970 55 T CB 0.229 69.157 68.868 0.100 0.000 1.091 55 T HN -0.213 nan 8.240 nan 0.000 0.495 56 E N 0.000 120.247 120.200 0.078 0.000 2.725 56 E HA 0.000 4.352 4.350 0.004 0.000 0.291 56 E CA 0.000 56.433 56.400 0.055 0.000 0.976 56 E CB 0.000 29.737 29.700 0.061 0.000 0.812 56 E HN 0.000 nan 8.360 nan 0.000 0.440