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_D 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 -0.003 0.000 1.107 23 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 24 M N 2.630 122.229 119.600 -0.003 0.000 2.200 24 M HA 0.170 4.650 4.480 -0.000 0.000 0.265 24 M C 1.086 177.384 176.300 -0.003 0.000 1.066 24 M CA 2.082 57.380 55.300 -0.003 0.000 1.127 24 M CB -0.493 32.106 32.600 -0.003 0.000 1.379 24 M HN 0.208 nan 8.290 nan 0.000 0.420 25 D N 0.314 120.712 120.400 -0.003 0.000 2.144 25 D HA -0.149 4.491 4.640 -0.000 0.000 0.200 25 D C 1.512 177.810 176.300 -0.003 0.000 0.978 25 D CA 1.295 55.294 54.000 -0.003 0.000 0.833 25 D CB -0.396 40.403 40.800 -0.003 0.000 0.961 25 D HN 0.401 nan 8.370 nan 0.000 0.470 26 D N 0.370 120.768 120.400 -0.003 0.000 2.144 26 D HA -0.117 4.523 4.640 -0.000 0.000 0.199 26 D C 2.141 178.439 176.300 -0.004 0.000 0.984 26 D CA 0.273 54.271 54.000 -0.003 0.000 0.834 26 D CB -0.210 40.588 40.800 -0.003 0.000 0.955 26 D HN 0.143 nan 8.370 nan 0.000 0.465 27 L N 0.553 121.774 121.223 -0.004 0.000 2.056 27 L HA -0.060 4.280 4.340 -0.000 0.000 0.207 27 L C 2.137 179.004 176.870 -0.005 0.000 1.078 27 L CA 1.280 56.117 54.840 -0.005 0.000 0.749 27 L CB -0.490 41.566 42.059 -0.004 0.000 0.901 27 L HN -0.001 nan 8.230 nan 0.000 0.433 28 L N -1.129 120.092 121.223 -0.005 0.000 2.046 28 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 28 L C 2.528 179.395 176.870 -0.005 0.000 1.077 28 L CA 1.473 56.310 54.840 -0.005 0.000 0.747 28 L CB -0.535 41.521 42.059 -0.004 0.000 0.896 28 L HN 0.249 nan 8.230 nan 0.000 0.432 29 I N -0.424 120.143 120.570 -0.005 0.000 2.226 29 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 29 I C 2.888 179.001 176.117 -0.005 0.000 1.100 29 I CA 1.189 62.486 61.300 -0.005 0.000 1.374 29 I CB -0.303 37.694 38.000 -0.004 0.000 1.057 29 I HN 0.244 nan 8.210 nan 0.000 0.413 30 R N 1.136 121.632 120.500 -0.006 0.000 2.080 30 R HA -0.171 4.169 4.340 -0.000 0.000 0.236 30 R C 2.482 178.778 176.300 -0.008 0.000 1.137 30 R CA 1.621 57.717 56.100 -0.007 0.000 0.943 30 R CB -0.116 30.180 30.300 -0.007 0.000 0.846 30 R HN 0.247 nan 8.270 nan 0.000 0.431 31 R N 0.072 120.567 120.500 -0.008 0.000 2.092 31 R HA -0.048 4.292 4.340 -0.000 0.000 0.231 31 R C 2.368 178.662 176.300 -0.009 0.000 1.119 31 R CA 1.216 57.310 56.100 -0.008 0.000 0.970 31 R CB -0.214 30.082 30.300 -0.008 0.000 0.864 31 R HN 0.291 nan 8.270 nan 0.000 0.440 32 L N -0.208 121.011 121.223 -0.008 0.000 2.156 32 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 32 L C 2.164 179.029 176.870 -0.008 0.000 1.095 32 L CA 1.152 55.988 54.840 -0.008 0.000 0.770 32 L CB -0.494 41.561 42.059 -0.007 0.000 0.914 32 L HN 0.210 nan 8.230 nan 0.000 0.439 33 T N -1.144 113.406 114.554 -0.007 0.000 2.737 33 T HA -0.201 4.149 4.350 -0.000 0.000 0.265 33 T C 1.479 176.173 174.700 -0.009 0.000 1.038 33 T CA 1.555 63.650 62.100 -0.007 0.000 1.144 33 T CB -0.209 68.655 68.868 -0.007 0.000 0.866 33 T HN 0.258 nan 8.240 nan 0.000 0.434 34 D N 0.819 121.212 120.400 -0.011 0.000 2.106 34 D HA -0.118 4.522 4.640 -0.000 0.000 0.191 34 D C 2.289 178.580 176.300 -0.015 0.000 0.997 34 D CA 1.069 55.060 54.000 -0.015 0.000 0.834 34 D CB -0.201 40.590 40.800 -0.015 0.000 0.956 34 D HN 0.220 nan 8.370 nan 0.000 0.448 35 R N 0.082 120.575 120.500 -0.013 0.000 2.094 35 R HA -0.193 4.147 4.340 -0.000 0.000 0.239 35 R C 1.818 178.111 176.300 -0.012 0.000 1.137 35 R CA 1.817 57.909 56.100 -0.013 0.000 0.943 35 R CB -0.294 29.998 30.300 -0.012 0.000 0.850 35 R HN 0.155 nan 8.270 nan 0.000 0.433 36 N N 0.887 119.581 118.700 -0.010 0.000 2.149 36 N HA -0.147 4.593 4.740 -0.000 0.000 0.188 36 N C 1.213 176.722 175.510 -0.002 0.000 1.019 36 N CA 1.553 54.599 53.050 -0.007 0.000 0.857 36 N CB -0.451 38.032 38.487 -0.005 0.000 0.997 36 N HN 0.318 nan 8.380 nan 0.000 0.426 37 D N 0.703 121.101 120.400 -0.003 0.000 2.097 37 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 37 D C 1.881 178.186 176.300 0.008 0.000 0.984 37 D CA 1.075 55.076 54.000 0.001 0.000 0.826 37 D CB -0.159 40.633 40.800 -0.013 0.000 0.973 37 D HN 0.555 nan 8.370 nan 0.000 0.460 38 K N 0.845 121.241 120.400 -0.006 0.000 2.148 38 K HA -0.042 4.278 4.320 -0.000 0.000 0.204 38 K C 1.672 178.289 176.600 0.030 0.000 1.050 38 K CA 1.011 57.300 56.287 0.003 0.000 0.942 38 K CB -0.178 32.313 32.500 -0.015 0.000 0.724 38 K HN 0.073 nan 8.250 nan 0.000 0.446 39 E N 0.535 120.737 120.200 0.004 0.000 2.358 39 E HA -0.026 4.324 4.350 -0.000 0.000 0.195 39 E C 1.692 178.281 176.600 -0.018 0.000 1.010 39 E CA 0.624 57.013 56.400 -0.019 0.000 0.856 39 E CB 0.140 29.820 29.700 -0.034 0.000 0.795 39 E HN 0.525 nan 8.360 nan 0.000 0.504 40 A N 0.332 123.163 122.820 0.019 0.000 2.147 40 A HA -0.029 4.291 4.320 -0.000 0.000 0.211 40 A C 0.778 178.409 177.584 0.078 0.000 1.160 40 A CA -0.139 51.916 52.037 0.029 0.000 0.781 40 A CB -0.264 18.755 19.000 0.031 0.000 0.842 40 A HN 0.266 nan 8.150 nan 0.000 0.475 41 H N 0.204 119.266 119.070 -0.013 0.000 3.034 41 H HA 0.139 4.695 4.556 -0.000 0.000 0.324 41 H C 0.188 175.531 175.328 0.025 0.000 1.015 41 H CA 0.687 56.738 56.048 0.005 0.000 1.429 41 H CB 0.106 29.869 29.762 0.003 0.000 1.429 41 H HN 0.354 nan 8.280 nan 0.000 0.585 42 L N 3.292 124.323 121.223 -0.320 0.000 4.040 42 L HA -0.389 3.951 4.340 -0.000 0.000 0.410 42 L C 1.409 178.297 176.870 0.029 0.000 1.187 42 L CA 0.819 55.529 54.840 -0.216 0.000 0.956 42 L CB -1.749 40.145 42.059 -0.276 0.000 2.022 42 L HN 0.761 nan 8.230 nan 0.000 0.897 43 N N 0.329 119.053 118.700 0.040 0.000 2.364 43 N HA -0.208 4.532 4.740 -0.000 0.000 0.183 43 N C 1.539 177.134 175.510 0.142 0.000 1.022 43 N CA 1.183 54.295 53.050 0.103 0.000 0.883 43 N CB -0.175 38.341 38.487 0.049 0.000 0.965 43 N HN 0.697 nan 8.380 nan 0.000 0.438 44 E N 1.186 121.430 120.200 0.073 0.000 2.333 44 E HA -0.175 4.175 4.350 -0.000 0.000 0.198 44 E C 1.449 178.069 176.600 0.032 0.000 1.007 44 E CA 0.758 57.185 56.400 0.044 0.000 0.845 44 E CB -0.364 29.344 29.700 0.013 0.000 0.766 44 E HN 0.568 nan 8.360 nan 0.000 0.507 45 L N -0.544 120.719 121.223 0.066 0.000 2.558 45 L HA 0.228 4.568 4.340 -0.000 0.000 0.225 45 L C 0.575 177.276 176.870 -0.282 0.000 1.128 45 L CA 0.171 54.958 54.840 -0.088 0.000 0.868 45 L CB -0.046 41.956 42.059 -0.096 0.000 1.006 45 L HN -0.044 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 38.991 39.000 -0.014 0.000 1.145 46 F HN 0.000 nan 8.300 nan 0.000 0.574