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 1ca0_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGVPAIQPVL S 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 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 1 C C 0.000 174.990 174.990 -0.000 0.000 1.270 1 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 1 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 2 G N 0.255 109.055 108.800 -0.000 0.000 2.180 2 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.263 2 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.263 2 G C -0.129 174.771 174.900 -0.000 0.000 0.989 2 G CA 0.601 45.701 45.100 -0.000 0.000 0.692 2 G HN 2.035 10.325 8.290 -0.000 0.000 0.526 3 V N 1.215 121.129 119.914 -0.000 0.000 2.320 3 V HA 0.327 4.447 4.120 -0.000 0.000 0.268 3 V C -1.533 174.561 176.094 -0.000 0.000 1.021 3 V CA -1.529 60.771 62.300 -0.000 0.000 0.813 3 V CB 1.203 33.026 31.823 -0.000 0.000 1.054 3 V HN 0.205 8.396 8.190 -0.000 0.000 0.444 4 P HA 0.208 4.628 4.420 -0.000 0.000 0.264 4 P C 1.034 178.334 177.300 -0.000 0.000 1.183 4 P CA 0.183 63.283 63.100 -0.000 0.000 0.763 4 P CB 1.131 32.831 31.700 -0.000 0.000 0.807 5 A N 3.963 126.783 122.820 -0.000 0.000 1.858 5 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 5 A C 1.057 178.641 177.584 -0.000 0.000 1.190 5 A CA 0.954 52.991 52.037 -0.000 0.000 0.617 5 A CB -0.756 18.244 19.000 -0.000 0.000 0.827 5 A HN 0.599 8.749 8.150 -0.000 0.000 0.443 6 I N 1.830 122.400 120.570 -0.000 0.000 2.294 6 I HA 0.038 4.208 4.170 -0.000 0.000 0.295 6 I C 0.513 176.630 176.117 -0.000 0.000 1.098 6 I CA -0.387 60.913 61.300 -0.000 0.000 1.277 6 I CB 0.532 38.532 38.000 -0.000 0.000 1.434 6 I HN 0.513 8.723 8.210 -0.000 0.000 0.498 7 Q N 10.225 130.025 119.800 -0.000 0.000 2.274 7 Q HA 0.171 4.511 4.340 -0.000 0.000 0.280 7 Q C -2.362 173.638 176.000 -0.000 0.000 1.047 7 Q CA -1.066 54.737 55.803 -0.000 0.000 0.907 7 Q CB 0.740 29.478 28.738 -0.000 0.000 1.171 7 Q HN 0.372 8.642 8.270 -0.000 0.000 0.381 8 P HA 0.128 4.548 4.420 -0.000 0.000 0.279 8 P C -0.727 176.573 177.300 -0.000 0.000 1.239 8 P CA -0.395 62.705 63.100 -0.000 0.000 0.789 8 P CB 1.264 32.964 31.700 -0.000 0.000 0.933 9 V N 2.044 121.958 119.914 -0.000 0.000 2.378 9 V HA 0.363 4.483 4.120 -0.000 0.000 0.288 9 V C -0.634 175.460 176.094 -0.000 0.000 1.016 9 V CA -0.857 61.443 62.300 -0.000 0.000 0.840 9 V CB 1.395 33.218 31.823 -0.000 0.000 0.994 9 V HN 0.210 8.400 8.190 -0.000 0.000 0.431 10 L N 5.002 126.225 121.223 -0.000 0.000 2.261 10 L HA 0.686 5.026 4.340 -0.000 0.000 0.289 10 L C 0.734 177.604 176.870 -0.000 0.000 1.059 10 L CA 0.793 55.633 54.840 -0.000 0.000 0.816 10 L CB -0.330 41.729 42.059 -0.000 0.000 1.191 10 L HN 1.222 9.452 8.230 -0.000 0.000 0.431 11 S N 0.000 115.700 115.700 -0.000 0.000 0.000 11 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 11 S CA 0.000 58.200 58.200 -0.000 0.000 0.000 11 S CB 0.000 63.200 63.200 -0.000 0.000 0.000 11 S HN 0.000 8.310 8.310 -0.000 0.000 0.000