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 1g1e_15_A DATA FIRST_RESID 6 DATA SEQUENCE RMNIQMLLEA ADYLER 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 6 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 6 R C 0.000 176.299 176.300 -0.002 0.000 0.893 6 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 6 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 7 M N 1.717 121.315 119.600 -0.003 0.000 2.027 7 M HA 0.255 4.733 4.480 -0.003 0.000 0.329 7 M C -1.393 174.904 176.300 -0.004 0.000 0.971 7 M CA 0.095 55.393 55.300 -0.004 0.000 0.933 7 M CB 0.114 32.711 32.600 -0.006 0.000 1.392 7 M HN 0.239 8.527 8.290 -0.004 0.000 0.394 8 N N 2.703 121.401 118.700 -0.003 0.000 2.782 8 N HA 0.040 4.777 4.740 -0.004 0.000 0.244 8 N C 1.439 176.948 175.510 -0.002 0.000 1.029 8 N CA 1.149 54.197 53.050 -0.003 0.000 0.999 8 N CB 2.002 40.488 38.487 -0.002 0.000 1.634 8 N HN 0.381 8.760 8.380 -0.002 0.000 0.478 9 I N -2.050 118.520 120.570 -0.001 0.000 2.400 9 I HA -0.163 4.008 4.170 0.000 0.000 0.248 9 I C 1.081 177.198 176.117 0.001 0.000 1.109 9 I CA 2.524 63.825 61.300 0.001 0.000 1.425 9 I CB -0.261 37.740 38.000 0.001 0.000 1.094 9 I HN -0.257 7.952 8.210 -0.001 0.000 0.425 10 Q N 1.259 121.060 119.800 0.001 0.000 2.119 10 Q HA -0.314 4.029 4.340 0.004 0.000 0.201 10 Q C 2.260 178.260 176.000 0.001 0.000 0.972 10 Q CA 3.341 59.145 55.803 0.002 0.000 0.847 10 Q CB -0.111 28.628 28.738 0.002 0.000 0.903 10 Q HN 0.091 8.362 8.270 0.001 0.000 0.433 11 M N -1.573 118.025 119.600 -0.003 0.000 2.144 11 M HA -0.309 4.166 4.480 -0.009 0.000 0.260 11 M C 1.587 177.882 176.300 -0.008 0.000 1.067 11 M CA 3.608 58.904 55.300 -0.007 0.000 1.095 11 M CB -0.377 32.217 32.600 -0.010 0.000 1.365 11 M HN 0.057 8.334 8.290 -0.003 0.011 0.406 12 L N -1.920 119.301 121.223 -0.004 0.000 2.102 12 L HA -0.160 4.177 4.340 -0.005 0.000 0.202 12 L C 1.219 178.092 176.870 0.005 0.000 1.076 12 L CA 2.566 57.405 54.840 -0.002 0.000 0.761 12 L CB -0.101 41.958 42.059 -0.001 0.000 0.921 12 L HN -0.921 7.202 8.230 -0.003 0.105 0.444 13 L N -1.282 119.945 121.223 0.007 0.000 1.978 13 L HA -0.616 3.732 4.340 0.013 0.000 0.218 13 L C 2.223 179.105 176.870 0.019 0.000 1.075 13 L CA 3.486 58.334 54.840 0.012 0.000 0.767 13 L CB -0.531 41.534 42.059 0.010 0.000 0.890 13 L HN 0.374 8.489 8.230 0.005 0.118 0.434 14 E N -3.279 116.931 120.200 0.017 0.000 2.147 14 E HA -0.428 4.046 4.350 0.032 -0.105 0.199 14 E C 2.224 178.849 176.600 0.041 0.000 1.005 14 E CA 2.626 59.042 56.400 0.026 0.000 0.810 14 E CB -0.373 29.336 29.700 0.015 0.000 0.736 14 E HN 0.091 8.458 8.360 0.011 0.000 0.460 15 A N -1.080 121.754 122.820 0.025 0.000 1.849 15 A HA -0.317 4.009 4.320 0.011 0.000 0.217 15 A C 1.901 179.534 177.584 0.082 0.000 1.202 15 A CA 2.908 54.964 52.037 0.031 0.000 0.629 15 A CB -1.113 17.892 19.000 0.008 0.000 0.834 15 A HN -0.406 7.631 8.150 0.011 0.120 0.447 16 A N -0.771 122.083 122.820 0.058 0.000 1.909 16 A HA -0.491 3.864 4.320 0.059 0.000 0.221 16 A C 1.968 179.597 177.584 0.074 0.000 1.223 16 A CA 3.276 55.348 52.037 0.058 0.000 0.658 16 A CB -1.126 17.895 19.000 0.036 0.000 0.831 16 A HN -0.186 7.987 8.150 0.039 0.000 0.462 17 D N -1.877 118.565 120.400 0.070 0.000 2.170 17 D HA -0.302 4.607 4.640 0.039 -0.246 0.193 17 D C 2.098 178.451 176.300 0.089 0.000 1.004 17 D CA 3.885 57.924 54.000 0.065 0.000 0.860 17 D CB -0.177 40.660 40.800 0.062 0.000 0.931 17 D HN -0.416 7.990 8.370 0.060 0.000 0.448 18 Y N -1.214 119.086 120.300 -0.000 0.000 2.269 18 Y HA -0.178 4.372 4.550 -0.000 0.000 0.294 18 Y C 1.503 177.403 175.900 -0.000 0.000 1.120 18 Y CA 2.663 60.763 58.100 -0.000 0.000 1.159 18 Y CB 0.797 39.257 38.460 -0.000 0.000 1.024 18 Y HN -0.508 7.803 8.280 0.230 0.107 0.532 19 L N -0.710 120.689 121.223 0.293 0.000 2.079 19 L HA -0.425 4.072 4.340 0.261 0.000 0.210 19 L C 1.945 178.851 176.870 0.060 0.000 1.081 19 L CA 2.917 57.868 54.840 0.185 0.000 0.752 19 L CB -0.534 41.598 42.059 0.122 0.000 0.896 19 L HN 0.455 8.675 8.230 0.271 0.172 0.433 20 E N -1.651 118.568 120.200 0.032 0.000 2.147 20 E HA -0.288 4.066 4.350 0.006 0.000 0.199 20 E C 0.716 177.294 176.600 -0.037 0.000 1.005 20 E CA 1.795 58.193 56.400 -0.003 0.000 0.810 20 E CB 0.059 29.756 29.700 -0.005 0.000 0.736 20 E HN 0.213 8.483 8.360 0.055 0.123 0.460 21 R N 0.000 120.445 120.500 -0.091 0.000 2.786 21 R HA 0.000 4.283 4.340 -0.095 0.000 0.208 21 R CA 0.000 56.024 56.100 -0.127 0.000 0.921 21 R CB 0.000 30.149 30.300 -0.251 0.000 0.687 21 R HN 0.000 8.087 8.270 -0.114 0.114 0.535