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 3ggw_1_F DATA FIRST_RESID 1 DATA SEQUENCE YLEDWIKYNN QK 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 1 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.977 175.900 0.128 0.000 1.272 1 Y CA 0.000 58.144 58.100 0.073 0.000 1.940 1 Y CB 0.000 38.488 38.460 0.046 0.000 1.050 2 L N 2.291 123.527 121.223 0.022 0.000 2.083 2 L HA -0.171 4.174 4.340 0.008 0.000 0.209 2 L C 2.437 179.306 176.870 -0.001 0.000 1.083 2 L CA 2.144 56.991 54.840 0.011 0.000 0.752 2 L CB -0.370 41.770 42.059 0.135 0.000 0.899 2 L HN 0.482 nan 8.230 nan 0.000 0.433 3 E N -0.274 119.925 120.200 -0.003 0.000 2.077 3 E HA -0.246 4.109 4.350 0.008 0.000 0.193 3 E C 1.450 178.025 176.600 -0.042 0.000 0.989 3 E CA 1.409 57.805 56.400 -0.006 0.000 0.800 3 E CB -0.616 29.086 29.700 0.004 0.000 0.746 3 E HN 0.453 nan 8.360 nan 0.000 0.452 4 D N 0.824 121.176 120.400 -0.080 0.000 2.092 4 D HA -0.169 4.476 4.640 0.008 0.000 0.193 4 D C 1.579 177.812 176.300 -0.111 0.000 0.994 4 D CA 1.118 55.058 54.000 -0.100 0.000 0.828 4 D CB -0.713 40.017 40.800 -0.117 0.000 0.963 4 D HN 0.364 nan 8.370 nan 0.000 0.450 5 W N 1.540 122.606 121.300 -0.390 0.000 2.335 5 W HA -0.187 4.476 4.660 0.004 0.000 0.311 5 W C 2.006 178.501 176.519 -0.039 0.000 1.213 5 W CA 0.902 58.101 57.345 -0.243 0.000 1.274 5 W CB -0.488 28.728 29.460 -0.406 0.000 1.148 5 W HN -0.037 nan 8.180 nan 0.000 0.498 6 I N 0.913 121.442 120.570 -0.068 0.000 2.226 6 I HA -0.353 3.822 4.170 0.008 0.000 0.245 6 I C 2.632 178.641 176.117 -0.180 0.000 1.100 6 I CA 1.844 63.082 61.300 -0.103 0.000 1.374 6 I CB -0.687 37.325 38.000 0.019 0.000 1.057 6 I HN -0.105 nan 8.210 nan 0.000 0.413 7 K N 0.340 120.665 120.400 -0.125 0.000 2.009 7 K HA -0.281 4.043 4.320 0.008 0.000 0.210 7 K C 2.401 178.915 176.600 -0.143 0.000 1.049 7 K CA 1.936 58.160 56.287 -0.104 0.000 0.929 7 K CB -0.389 32.077 32.500 -0.056 0.000 0.714 7 K HN 0.215 nan 8.250 nan 0.000 0.440 8 Y N 1.765 121.883 120.300 -0.302 0.000 2.097 8 Y HA -0.313 4.241 4.550 0.006 0.000 0.282 8 Y C 2.028 177.666 175.900 -0.436 0.000 1.152 8 Y CA 2.347 60.239 58.100 -0.348 0.000 1.136 8 Y CB -0.864 37.361 38.460 -0.391 0.000 0.975 8 Y HN 0.253 nan 8.280 nan 0.000 0.498 9 N N 0.169 118.348 118.700 -0.869 0.000 2.104 9 N HA -0.219 4.526 4.740 0.008 0.000 0.190 9 N C 1.452 176.673 175.510 -0.482 0.000 1.024 9 N CA 1.794 54.323 53.050 -0.869 0.000 0.853 9 N CB -0.390 37.589 38.487 -0.847 0.000 1.008 9 N HN 0.376 nan 8.380 nan 0.000 0.424 10 N N 0.201 118.702 118.700 -0.333 0.000 2.166 10 N HA -0.165 4.580 4.740 0.008 0.000 0.186 10 N C 1.071 176.463 175.510 -0.198 0.000 1.019 10 N CA 1.159 54.086 53.050 -0.206 0.000 0.856 10 N CB -0.282 38.121 38.487 -0.140 0.000 0.993 10 N HN 0.699 nan 8.380 nan 0.000 0.426 11 Q N -0.089 119.572 119.800 -0.230 0.000 2.320 11 Q HA 0.220 4.565 4.340 0.008 0.000 0.201 11 Q C 0.433 176.305 176.000 -0.213 0.000 0.910 11 Q CA 0.071 55.767 55.803 -0.179 0.000 0.946 11 Q CB 0.334 28.999 28.738 -0.121 0.000 1.062 11 Q HN 0.006 nan 8.270 nan 0.000 0.503 12 K N 0.000 120.206 120.400 -0.323 0.000 2.780 12 K HA 0.000 4.325 4.320 0.008 0.000 0.191 12 K CA 0.000 56.101 56.287 -0.310 0.000 0.838 12 K CB 0.000 32.264 32.500 -0.394 0.000 1.064 12 K HN 0.000 nan 8.250 nan 0.000 0.543