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 2dym_1_F DATA FIRST_RESID 23 DATA SEQUENCE SMDDLLIRRL TDRNDKEAHL NELF 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 23 S HA 0.000 nan 4.470 nan 0.000 0.327 23 S C 0.000 174.598 174.600 -0.003 0.000 1.055 23 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 23 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 24 M N 2.685 122.284 119.600 -0.003 0.000 2.200 24 M HA 0.195 4.675 4.480 -0.000 0.000 0.265 24 M C 1.007 177.306 176.300 -0.003 0.000 1.066 24 M CA 2.197 57.495 55.300 -0.003 0.000 1.127 24 M CB -0.593 32.005 32.600 -0.003 0.000 1.379 24 M HN 0.319 nan 8.290 nan 0.000 0.420 25 D N 0.375 120.774 120.400 -0.003 0.000 2.144 25 D HA -0.149 4.490 4.640 -0.000 0.000 0.200 25 D C 1.566 177.864 176.300 -0.003 0.000 0.978 25 D CA 1.338 55.336 54.000 -0.003 0.000 0.833 25 D CB -0.291 40.508 40.800 -0.002 0.000 0.961 25 D HN 0.399 nan 8.370 nan 0.000 0.470 26 D N 0.002 120.401 120.400 -0.003 0.000 2.144 26 D HA -0.093 4.546 4.640 -0.000 0.000 0.200 26 D C 2.181 178.479 176.300 -0.004 0.000 0.978 26 D CA 0.224 54.222 54.000 -0.003 0.000 0.833 26 D CB -0.208 40.591 40.800 -0.003 0.000 0.961 26 D HN 0.224 nan 8.370 nan 0.000 0.470 27 L N 0.331 121.551 121.223 -0.004 0.000 2.056 27 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 27 L C 2.232 179.100 176.870 -0.005 0.000 1.078 27 L CA 0.910 55.748 54.840 -0.004 0.000 0.749 27 L CB -0.109 41.947 42.059 -0.004 0.000 0.901 27 L HN -0.023 nan 8.230 nan 0.000 0.433 28 L N -0.361 120.859 121.223 -0.004 0.000 2.027 28 L HA -0.240 4.099 4.340 -0.000 0.000 0.206 28 L C 2.538 179.405 176.870 -0.005 0.000 1.074 28 L CA 1.465 56.302 54.840 -0.005 0.000 0.745 28 L CB -0.511 41.545 42.059 -0.004 0.000 0.898 28 L HN 0.277 nan 8.230 nan 0.000 0.433 29 I N -0.392 120.176 120.570 -0.004 0.000 2.127 29 I HA -0.340 3.830 4.170 -0.000 0.000 0.241 29 I C 2.899 179.013 176.117 -0.005 0.000 1.075 29 I CA 1.361 62.659 61.300 -0.004 0.000 1.334 29 I CB -0.359 37.639 38.000 -0.004 0.000 1.040 29 I HN 0.245 nan 8.210 nan 0.000 0.405 30 R N 1.146 121.643 120.500 -0.005 0.000 2.080 30 R HA -0.195 4.144 4.340 -0.000 0.000 0.236 30 R C 2.500 178.796 176.300 -0.008 0.000 1.137 30 R CA 1.742 57.838 56.100 -0.006 0.000 0.943 30 R CB -0.154 30.142 30.300 -0.006 0.000 0.846 30 R HN 0.280 nan 8.270 nan 0.000 0.431 31 R N 0.105 120.600 120.500 -0.007 0.000 2.092 31 R HA -0.067 4.272 4.340 -0.000 0.000 0.231 31 R C 2.434 178.729 176.300 -0.009 0.000 1.119 31 R CA 1.329 57.424 56.100 -0.008 0.000 0.970 31 R CB -0.285 30.011 30.300 -0.008 0.000 0.864 31 R HN 0.290 nan 8.270 nan 0.000 0.440 32 L N -0.125 121.093 121.223 -0.007 0.000 2.093 32 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 32 L C 2.282 179.147 176.870 -0.007 0.000 1.085 32 L CA 1.235 56.070 54.840 -0.007 0.000 0.755 32 L CB -0.560 41.496 42.059 -0.006 0.000 0.904 32 L HN 0.206 nan 8.230 nan 0.000 0.435 33 T N -1.006 113.544 114.554 -0.007 0.000 2.708 33 T HA -0.254 4.096 4.350 -0.000 0.000 0.266 33 T C 1.479 176.174 174.700 -0.008 0.000 1.037 33 T CA 1.920 64.016 62.100 -0.006 0.000 1.146 33 T CB -0.252 68.613 68.868 -0.006 0.000 0.865 33 T HN 0.352 nan 8.240 nan 0.000 0.435 34 D N 0.342 120.736 120.400 -0.010 0.000 2.117 34 D HA -0.089 4.551 4.640 -0.000 0.000 0.197 34 D C 2.331 178.623 176.300 -0.014 0.000 0.987 34 D CA 0.822 54.813 54.000 -0.014 0.000 0.829 34 D CB -0.015 40.776 40.800 -0.015 0.000 0.961 34 D HN 0.200 nan 8.370 nan 0.000 0.460 35 R N 0.168 120.661 120.500 -0.012 0.000 2.083 35 R HA -0.173 4.167 4.340 -0.000 0.000 0.237 35 R C 1.698 177.991 176.300 -0.011 0.000 1.137 35 R CA 1.632 57.724 56.100 -0.013 0.000 0.951 35 R CB -0.239 30.054 30.300 -0.012 0.000 0.851 35 R HN 0.172 nan 8.270 nan 0.000 0.434 36 N N 1.030 119.724 118.700 -0.009 0.000 2.166 36 N HA -0.147 4.592 4.740 -0.000 0.000 0.186 36 N C 1.208 176.718 175.510 0.000 0.000 1.019 36 N CA 1.574 54.620 53.050 -0.006 0.000 0.856 36 N CB -0.449 38.036 38.487 -0.004 0.000 0.993 36 N HN 0.309 nan 8.380 nan 0.000 0.426 37 D N 0.740 121.140 120.400 -0.000 0.000 2.097 37 D HA -0.068 4.572 4.640 -0.000 0.000 0.197 37 D C 1.783 178.091 176.300 0.013 0.000 0.984 37 D CA 0.942 54.946 54.000 0.006 0.000 0.826 37 D CB -0.077 40.718 40.800 -0.007 0.000 0.973 37 D HN 0.296 nan 8.370 nan 0.000 0.460 38 K N 0.595 120.993 120.400 -0.003 0.000 2.057 38 K HA -0.124 4.195 4.320 -0.000 0.000 0.207 38 K C 1.970 178.586 176.600 0.027 0.000 1.049 38 K CA 0.947 57.235 56.287 0.002 0.000 0.931 38 K CB -0.105 32.387 32.500 -0.013 0.000 0.714 38 K HN 0.244 nan 8.250 nan 0.000 0.440 39 E N 0.047 120.248 120.200 0.003 0.000 2.347 39 E HA -0.076 4.274 4.350 -0.000 0.000 0.196 39 E C 1.577 178.166 176.600 -0.018 0.000 1.008 39 E CA 0.534 56.922 56.400 -0.020 0.000 0.852 39 E CB 0.152 29.831 29.700 -0.035 0.000 0.783 39 E HN 0.302 nan 8.360 nan 0.000 0.505 40 A N 0.479 123.311 122.820 0.020 0.000 2.147 40 A HA -0.023 4.297 4.320 -0.000 0.000 0.211 40 A C 0.676 178.304 177.584 0.074 0.000 1.160 40 A CA -0.079 51.975 52.037 0.029 0.000 0.781 40 A CB -0.219 18.801 19.000 0.032 0.000 0.842 40 A HN 0.186 nan 8.150 nan 0.000 0.475 41 H N 0.033 119.098 119.070 -0.009 0.000 3.034 41 H HA 0.194 4.750 4.556 -0.000 0.000 0.324 41 H C 0.638 175.983 175.328 0.029 0.000 1.015 41 H CA 0.743 56.796 56.048 0.008 0.000 1.429 41 H CB -0.182 29.582 29.762 0.004 0.000 1.429 41 H HN 0.296 nan 8.280 nan 0.000 0.585 42 L N 3.255 124.267 121.223 -0.352 0.000 4.040 42 L HA -0.385 3.955 4.340 -0.000 0.000 0.410 42 L C 1.482 178.369 176.870 0.029 0.000 1.187 42 L CA 0.852 55.560 54.840 -0.221 0.000 0.956 42 L CB -1.346 40.559 42.059 -0.258 0.000 2.022 42 L HN 0.836 nan 8.230 nan 0.000 0.897 43 N N 1.044 119.768 118.700 0.039 0.000 2.453 43 N HA -0.181 4.559 4.740 -0.000 0.000 0.183 43 N C 1.289 176.882 175.510 0.138 0.000 1.041 43 N CA 1.364 54.480 53.050 0.110 0.000 0.900 43 N CB -0.106 38.413 38.487 0.054 0.000 0.961 43 N HN 0.769 nan 8.380 nan 0.000 0.443 44 E N 1.375 121.616 120.200 0.067 0.000 2.409 44 E HA -0.119 4.231 4.350 -0.000 0.000 0.198 44 E C 1.700 178.313 176.600 0.021 0.000 1.024 44 E CA 0.472 56.895 56.400 0.037 0.000 0.861 44 E CB -0.362 29.341 29.700 0.006 0.000 0.788 44 E HN 0.488 nan 8.360 nan 0.000 0.521 45 L N -0.549 120.703 121.223 0.049 0.000 2.558 45 L HA 0.243 4.583 4.340 -0.000 0.000 0.225 45 L C 0.573 177.255 176.870 -0.313 0.000 1.128 45 L CA 0.179 54.954 54.840 -0.108 0.000 0.868 45 L CB -0.081 41.910 42.059 -0.112 0.000 1.006 45 L HN -0.049 nan 8.230 nan 0.000 0.454 46 F N 0.000 119.936 119.950 -0.024 0.000 2.286 46 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 46 F CA 0.000 57.990 58.000 -0.016 0.000 1.383 46 F CB 0.000 38.992 39.000 -0.014 0.000 1.145 46 F HN 0.000 nan 8.300 nan 0.000 0.574