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 3lu9_1_F DATA FIRST_RESID 33 DATA SEQUENCE ATNATLDPRS FLLRNPNDKY EPFWE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 33 A C 0.000 177.582 177.584 -0.003 0.000 1.274 33 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 33 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 34 T N 0.300 114.852 114.554 -0.004 0.000 3.400 34 T HA 0.260 4.609 4.350 -0.001 0.000 0.362 34 T C 0.634 175.331 174.700 -0.005 0.000 1.823 34 T CA -0.150 61.948 62.100 -0.005 0.000 1.374 34 T CB -0.979 67.886 68.868 -0.005 0.000 1.130 34 T HN 0.427 nan 8.240 nan 0.000 0.744 35 N N 1.613 120.310 118.700 -0.005 0.000 2.521 35 N HA 0.167 4.906 4.740 -0.001 0.000 0.188 35 N C 2.098 177.603 175.510 -0.007 0.000 1.146 35 N CA 0.552 53.599 53.050 -0.005 0.000 0.893 35 N CB 0.039 38.523 38.487 -0.004 0.000 0.975 35 N HN 0.629 nan 8.380 nan 0.000 0.451 36 A N 0.465 123.280 122.820 -0.008 0.000 1.971 36 A HA -0.274 4.046 4.320 -0.001 0.000 0.222 36 A C 2.237 179.813 177.584 -0.013 0.000 1.182 36 A CA 2.331 54.362 52.037 -0.009 0.000 0.649 36 A CB -1.361 17.633 19.000 -0.009 0.000 0.818 36 A HN 0.488 nan 8.150 nan 0.000 0.458 37 T N -2.419 112.127 114.554 -0.013 0.000 3.118 37 T HA 0.260 4.609 4.350 -0.001 0.000 0.260 37 T C 0.624 175.314 174.700 -0.017 0.000 1.139 37 T CA 0.376 62.466 62.100 -0.016 0.000 1.085 37 T CB -0.648 68.212 68.868 -0.015 0.000 0.934 37 T HN 0.367 nan 8.240 nan 0.000 0.518 38 L N 2.347 123.562 121.223 -0.013 0.000 2.462 38 L HA 0.269 4.608 4.340 -0.001 0.000 0.272 38 L C -1.026 175.836 176.870 -0.014 0.000 1.166 38 L CA 0.042 54.876 54.840 -0.011 0.000 0.880 38 L CB 0.378 42.433 42.059 -0.007 0.000 1.142 38 L HN 0.043 nan 8.230 nan 0.000 0.473 39 D N 6.641 127.033 120.400 -0.014 0.000 2.472 39 D HA 0.334 4.974 4.640 -0.001 0.000 0.234 39 D C -2.188 174.110 176.300 -0.003 0.000 1.088 39 D CA -0.960 53.029 54.000 -0.017 0.000 0.882 39 D CB 1.070 41.851 40.800 -0.031 0.000 1.037 39 D HN 0.407 nan 8.370 nan 0.000 0.520 40 P HA 0.183 nan 4.420 nan 0.000 0.268 40 P C 0.296 177.615 177.300 0.030 0.000 1.204 40 P CA -0.255 62.855 63.100 0.017 0.000 0.768 40 P CB 0.801 32.513 31.700 0.020 0.000 0.842 41 R N 0.784 121.302 120.500 0.030 0.000 3.907 41 R HA 0.183 4.523 4.340 -0.001 0.000 0.241 41 R C 0.228 176.565 176.300 0.061 0.000 1.784 41 R CA 0.161 56.288 56.100 0.044 0.000 1.509 41 R CB -0.326 29.993 30.300 0.032 0.000 1.275 41 R HN 0.270 nan 8.270 nan 0.000 0.642 42 S N 0.988 116.734 115.700 0.077 0.000 2.542 42 S HA 0.356 4.825 4.470 -0.001 0.000 0.245 42 S C -1.236 173.456 174.600 0.153 0.000 1.325 42 S CA -0.723 57.526 58.200 0.082 0.000 1.176 42 S CB 0.174 63.400 63.200 0.044 0.000 1.045 42 S HN 0.340 nan 8.310 nan 0.000 0.481 43 F N 5.222 125.168 119.950 -0.006 0.000 2.588 43 F HA 0.822 5.349 4.527 -0.000 0.000 0.314 43 F C -1.912 173.883 175.800 -0.008 0.000 1.069 43 F CA -1.002 56.994 58.000 -0.007 0.000 0.931 43 F CB 1.174 40.172 39.000 -0.004 0.000 1.260 43 F HN 0.376 nan 8.300 nan 0.000 0.465 44 L N 5.075 125.675 121.223 -1.038 0.000 2.376 44 L HA 0.934 5.273 4.340 -0.001 0.000 0.258 44 L C -1.595 174.838 176.870 -0.728 0.000 1.013 44 L CA -1.159 53.290 54.840 -0.652 0.000 0.822 44 L CB 1.925 43.782 42.059 -0.336 0.000 1.388 44 L HN 0.777 nan 8.230 nan 0.000 0.413 45 L N 0.751 121.737 121.223 -0.395 0.000 4.168 45 L HA 0.255 4.595 4.340 -0.001 0.000 0.240 45 L C -1.468 175.323 176.870 -0.133 0.000 1.025 45 L CA -0.368 54.323 54.840 -0.249 0.000 1.024 45 L CB 1.348 43.269 42.059 -0.231 0.000 1.660 45 L HN 0.622 nan 8.230 nan 0.000 0.427 46 R N 3.135 123.583 120.500 -0.086 0.000 2.325 46 R HA 0.238 4.577 4.340 -0.001 0.000 0.323 46 R C 0.394 176.735 176.300 0.068 0.000 1.177 46 R CA -0.334 55.780 56.100 0.023 0.000 1.018 46 R CB 0.143 30.455 30.300 0.020 0.000 1.070 46 R HN 0.550 nan 8.270 nan 0.000 0.495 47 N N 2.551 121.302 118.700 0.085 0.000 2.457 47 N HA -0.024 4.716 4.740 -0.001 0.000 0.180 47 N C -0.974 174.570 175.510 0.057 0.000 1.050 47 N CA 0.269 53.354 53.050 0.059 0.000 0.906 47 N CB -0.123 38.394 38.487 0.051 0.000 0.968 47 N HN 0.426 nan 8.380 nan 0.000 0.445 48 P HA 0.002 nan 4.420 nan 0.000 0.210 48 P C -0.417 176.910 177.300 0.044 0.000 1.191 48 P CA 1.261 64.389 63.100 0.047 0.000 0.917 48 P CB 0.193 31.921 31.700 0.046 0.000 0.778 49 N N -2.129 116.605 118.700 0.057 0.000 3.565 49 N HA 0.026 4.766 4.740 -0.001 0.000 0.139 49 N C -1.444 174.095 175.510 0.049 0.000 1.179 49 N CA -0.001 53.075 53.050 0.043 0.000 1.876 49 N CB -0.379 38.127 38.487 0.031 0.000 1.640 49 N HN -0.108 nan 8.380 nan 0.000 0.702 50 D N 0.153 120.586 120.400 0.056 0.000 2.907 50 D HA -0.183 4.457 4.640 -0.001 0.000 0.226 50 D C -0.595 175.757 176.300 0.086 0.000 1.141 50 D CA 1.076 55.105 54.000 0.048 0.000 0.779 50 D CB -0.931 39.883 40.800 0.023 0.000 1.095 50 D HN 0.536 nan 8.370 nan 0.000 0.430 51 K N 0.373 120.869 120.400 0.160 0.000 2.705 51 K HA 0.250 4.569 4.320 -0.001 0.000 0.238 51 K C -1.179 175.613 176.600 0.320 0.000 0.996 51 K CA -0.513 55.885 56.287 0.185 0.000 1.007 51 K CB 1.071 33.628 32.500 0.095 0.000 1.206 51 K HN -0.123 nan 8.250 nan 0.000 0.488 52 Y N 1.270 121.598 120.300 0.046 0.000 2.334 52 Y HA 0.209 4.759 4.550 -0.001 0.000 0.328 52 Y C 0.738 176.699 175.900 0.102 0.000 1.130 52 Y CA -0.948 57.200 58.100 0.081 0.000 1.163 52 Y CB 1.053 39.583 38.460 0.117 0.000 1.207 52 Y HN 0.406 nan 8.280 nan 0.000 0.471 53 E N 4.389 124.683 120.200 0.156 0.000 2.373 53 E HA 0.174 4.524 4.350 -0.001 0.000 0.267 53 E C -2.193 174.544 176.600 0.228 0.000 1.032 53 E CA -1.739 54.747 56.400 0.143 0.000 0.889 53 E CB 0.276 30.027 29.700 0.086 0.000 0.984 53 E HN 0.350 nan 8.360 nan 0.000 0.425 54 P HA 0.041 nan 4.420 nan 0.000 0.268 54 P C -1.015 176.364 177.300 0.132 0.000 1.205 54 P CA 0.248 63.364 63.100 0.026 0.000 0.771 54 P CB 0.229 31.925 31.700 -0.006 0.000 0.858 55 F N -1.114 118.903 119.950 0.110 0.000 2.629 55 F HA 0.708 5.234 4.527 -0.001 0.000 0.316 55 F C 0.064 176.020 175.800 0.259 0.000 1.081 55 F CA -1.024 57.068 58.000 0.154 0.000 0.954 55 F CB 0.349 39.432 39.000 0.138 0.000 1.337 55 F HN 0.376 nan 8.300 nan 0.000 0.474 56 W N 0.844 122.293 121.300 0.249 0.000 2.444 56 W HA -0.163 4.496 4.660 -0.001 0.000 0.288 56 W C 0.872 177.417 176.519 0.043 0.000 1.632 56 W CA 2.089 59.522 57.345 0.147 0.000 1.664 56 W CB -1.299 28.277 29.460 0.193 0.000 0.916 56 W HN 1.250 nan 8.180 nan 0.000 0.478 57 E N 0.000 120.301 120.200 0.168 0.000 0.000 57 E HA 0.000 4.349 4.350 -0.001 0.000 0.000 57 E CA 0.000 56.386 56.400 -0.024 0.000 0.000 57 E CB 0.000 29.685 29.700 -0.025 0.000 0.000 57 E HN 0.000 nan 8.360 nan 0.000 0.000