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_C 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 0.000 177.585 177.584 0.002 0.000 1.274 33 A CA 0.000 52.038 52.037 0.001 0.000 0.836 33 A CB 0.000 19.001 19.000 0.001 0.000 0.831 34 T N 0.651 115.206 114.554 0.002 0.000 3.143 34 T HA 0.454 4.792 4.350 -0.019 0.000 0.312 34 T C -0.035 174.667 174.700 0.004 0.000 0.986 34 T CA -0.282 61.820 62.100 0.003 0.000 1.024 34 T CB 0.372 69.242 68.868 0.004 0.000 1.030 34 T HN 0.455 nan 8.240 nan 0.000 0.448 35 N N 2.908 121.611 118.700 0.005 0.000 2.276 35 N HA 0.295 5.024 4.740 -0.019 0.000 0.212 35 N C 1.939 177.454 175.510 0.008 0.000 1.127 35 N CA 0.218 53.271 53.050 0.006 0.000 0.834 35 N CB 0.459 38.949 38.487 0.005 0.000 1.014 35 N HN 0.654 nan 8.380 nan 0.000 0.491 36 A N 0.563 123.387 122.820 0.008 0.000 1.948 36 A HA -0.205 4.103 4.320 -0.019 0.000 0.220 36 A C 2.171 179.762 177.584 0.013 0.000 1.177 36 A CA 2.088 54.131 52.037 0.010 0.000 0.636 36 A CB -0.915 18.090 19.000 0.008 0.000 0.815 36 A HN 0.431 nan 8.150 nan 0.000 0.449 37 T N -2.887 111.674 114.554 0.012 0.000 3.122 37 T HA 0.436 4.774 4.350 -0.019 0.000 0.250 37 T C 0.376 175.085 174.700 0.015 0.000 1.067 37 T CA -0.268 61.841 62.100 0.015 0.000 0.966 37 T CB -0.480 68.395 68.868 0.012 0.000 1.002 37 T HN 0.267 nan 8.240 nan 0.000 0.542 38 L N 2.435 123.666 121.223 0.013 0.000 2.462 38 L HA 0.271 4.599 4.340 -0.019 0.000 0.272 38 L C -0.963 175.917 176.870 0.017 0.000 1.166 38 L CA 0.148 54.995 54.840 0.011 0.000 0.880 38 L CB 0.341 42.404 42.059 0.008 0.000 1.142 38 L HN 0.128 nan 8.230 nan 0.000 0.473 39 D N 6.500 126.908 120.400 0.013 0.000 2.464 39 D HA 0.323 4.952 4.640 -0.019 0.000 0.243 39 D C -2.204 174.094 176.300 -0.003 0.000 1.104 39 D CA -1.022 52.989 54.000 0.018 0.000 0.883 39 D CB 1.175 41.986 40.800 0.019 0.000 1.050 39 D HN 0.354 nan 8.370 nan 0.000 0.524 40 P HA 0.148 nan 4.420 nan 0.000 0.265 40 P C 0.525 177.798 177.300 -0.044 0.000 1.193 40 P CA -0.156 62.938 63.100 -0.011 0.000 0.765 40 P CB 0.817 32.522 31.700 0.007 0.000 0.823 41 R N 0.628 121.087 120.500 -0.067 0.000 2.404 41 R HA 0.165 4.494 4.340 -0.019 0.000 0.236 41 R C 0.248 176.469 176.300 -0.130 0.000 1.044 41 R CA 0.231 56.256 56.100 -0.124 0.000 1.133 41 R CB -0.035 30.200 30.300 -0.109 0.000 1.142 41 R HN 0.285 nan 8.270 nan 0.000 0.512 42 S N 0.824 116.476 115.700 -0.080 0.000 2.552 42 S HA 0.526 4.984 4.470 -0.019 0.000 0.314 42 S C -0.856 173.756 174.600 0.021 0.000 1.099 42 S CA -0.833 57.323 58.200 -0.073 0.000 1.070 42 S CB 0.484 63.665 63.200 -0.032 0.000 0.998 42 S HN 0.305 nan 8.310 nan 0.000 0.474 43 F N 3.370 123.325 119.950 0.007 0.000 2.650 43 F HA 0.909 5.431 4.527 -0.008 0.000 0.320 43 F C -1.854 173.957 175.800 0.019 0.000 1.091 43 F CA -1.406 56.601 58.000 0.011 0.000 0.962 43 F CB 0.877 39.883 39.000 0.010 0.000 1.363 43 F HN 0.329 nan 8.300 nan 0.000 0.482 44 L N 1.947 123.434 121.223 0.441 0.000 2.341 44 L HA 0.949 5.278 4.340 -0.019 0.000 0.254 44 L C -1.201 175.783 176.870 0.191 0.000 1.040 44 L CA -1.128 53.856 54.840 0.241 0.000 0.837 44 L CB 1.506 43.651 42.059 0.142 0.000 1.425 44 L HN 0.928 nan 8.230 nan 0.000 0.414 45 L N -0.050 121.281 121.223 0.179 0.000 3.118 45 L HA 0.459 4.787 4.340 -0.019 0.000 0.269 45 L C -1.621 175.394 176.870 0.241 0.000 0.984 45 L CA -0.401 54.535 54.840 0.160 0.000 1.013 45 L CB 1.774 43.902 42.059 0.116 0.000 1.521 45 L HN 0.649 nan 8.230 nan 0.000 0.400 46 R N 1.799 122.419 120.500 0.200 0.000 2.423 46 R HA 0.351 4.679 4.340 -0.019 0.000 0.293 46 R C 0.244 176.535 176.300 -0.015 0.000 1.196 46 R CA -0.617 55.556 56.100 0.121 0.000 1.262 46 R CB 0.380 30.789 30.300 0.182 0.000 1.116 46 R HN 0.545 nan 8.270 nan 0.000 0.566 47 N N 2.801 121.473 118.700 -0.047 0.000 2.166 47 N HA -0.087 4.642 4.740 -0.019 0.000 0.186 47 N C -0.792 174.694 175.510 -0.039 0.000 1.019 47 N CA 1.247 54.282 53.050 -0.025 0.000 0.856 47 N CB -0.362 38.118 38.487 -0.012 0.000 0.993 47 N HN 0.343 nan 8.380 nan 0.000 0.426 48 P HA -0.086 nan 4.420 nan 0.000 0.216 48 P C -0.883 176.399 177.300 -0.032 0.000 1.150 48 P CA 1.252 64.320 63.100 -0.055 0.000 0.843 48 P CB -0.142 31.511 31.700 -0.078 0.000 0.787 49 N N -2.292 116.391 118.700 -0.028 0.000 4.969 49 N HA -0.099 4.630 4.740 -0.019 0.000 0.117 49 N C -1.064 174.449 175.510 0.005 0.000 2.105 49 N CA 0.654 53.702 53.050 -0.005 0.000 2.620 49 N CB -1.323 37.162 38.487 -0.002 0.000 0.476 49 N HN -0.045 nan 8.380 nan 0.000 0.705 50 D N -0.325 120.091 120.400 0.026 0.000 2.946 50 D HA -0.187 4.441 4.640 -0.019 0.000 0.202 50 D C -0.686 175.654 176.300 0.066 0.000 1.068 50 D CA 1.921 55.948 54.000 0.046 0.000 1.011 50 D CB -0.811 40.007 40.800 0.031 0.000 1.105 50 D HN 0.827 nan 8.370 nan 0.000 0.425 51 K N -0.329 120.095 120.400 0.041 0.000 2.637 51 K HA 0.432 4.740 4.320 -0.019 0.000 0.248 51 K C -1.265 175.291 176.600 -0.074 0.000 0.971 51 K CA -0.458 55.852 56.287 0.039 0.000 0.858 51 K CB 1.413 33.922 32.500 0.014 0.000 1.170 51 K HN -0.069 nan 8.250 nan 0.000 0.443 52 Y N 0.927 121.268 120.300 0.069 0.000 2.453 52 Y HA 0.291 4.829 4.550 -0.021 0.000 0.326 52 Y C 0.572 176.538 175.900 0.110 0.000 1.186 52 Y CA -0.584 57.571 58.100 0.091 0.000 1.200 52 Y CB 1.290 39.828 38.460 0.130 0.000 1.247 52 Y HN 0.429 nan 8.280 nan 0.000 0.482 53 E N 3.590 123.946 120.200 0.260 0.000 2.343 53 E HA 0.217 4.556 4.350 -0.019 0.000 0.269 53 E C -2.257 174.529 176.600 0.310 0.000 1.047 53 E CA -1.926 54.601 56.400 0.211 0.000 0.874 53 E CB 0.116 29.909 29.700 0.155 0.000 1.033 53 E HN 0.330 nan 8.360 nan 0.000 0.409 54 P HA 0.078 nan 4.420 nan 0.000 0.272 54 P C -0.965 176.506 177.300 0.286 0.000 1.223 54 P CA 0.057 63.249 63.100 0.154 0.000 0.784 54 P CB 0.256 31.986 31.700 0.050 0.000 0.923 55 F N -2.064 117.951 119.950 0.108 0.000 2.626 55 F HA 0.649 5.167 4.527 -0.014 0.000 0.311 55 F C 0.261 176.213 175.800 0.253 0.000 1.088 55 F CA -0.971 57.122 58.000 0.155 0.000 0.949 55 F CB 0.417 39.502 39.000 0.142 0.000 1.322 55 F HN 0.522 nan 8.300 nan 0.000 0.461 56 W N 0.324 121.719 121.300 0.159 0.000 0.356 56 W HA -0.179 4.473 4.660 -0.013 0.000 0.214 56 W C 0.769 177.304 176.519 0.026 0.000 0.937 56 W CA 1.957 59.360 57.345 0.096 0.000 0.553 56 W CB -1.353 28.175 29.460 0.112 0.000 1.872 56 W HN 1.151 nan 8.180 nan 0.000 0.463 57 E N 0.000 120.285 120.200 0.142 0.000 0.000 57 E HA 0.000 4.339 4.350 -0.019 0.000 0.000 57 E CA 0.000 56.394 56.400 -0.010 0.000 0.000 57 E CB 0.000 29.675 29.700 -0.041 0.000 0.000 57 E HN 0.000 nan 8.360 nan 0.000 0.000