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 1ghb_1_E 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 -0.023 108.777 108.800 -0.000 0.000 2.196 2 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.268 2 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.268 2 G C 0.143 175.043 174.900 -0.000 0.000 0.975 2 G CA 0.885 45.985 45.100 -0.000 0.000 0.648 2 G HN 2.555 10.845 8.290 -0.000 0.000 0.538 3 V N -1.213 118.701 119.914 -0.000 0.000 2.276 3 V HA 0.668 4.788 4.120 -0.000 0.000 0.268 3 V C -1.042 175.053 176.094 -0.000 0.000 1.032 3 V CA -1.954 60.346 62.300 -0.000 0.000 0.810 3 V CB 0.930 32.753 31.823 -0.000 0.000 1.060 3 V HN 0.258 8.448 8.190 -0.000 0.000 0.446 4 P HA 0.246 4.666 4.420 -0.000 0.000 0.267 4 P C 1.003 178.303 177.300 -0.000 0.000 1.200 4 P CA 0.396 63.496 63.100 -0.000 0.000 0.772 4 P CB 1.585 33.285 31.700 -0.000 0.000 0.855 5 A N 3.320 126.140 122.820 -0.000 0.000 1.929 5 A HA 0.012 4.332 4.320 -0.000 0.000 0.216 5 A C 1.232 178.816 177.584 -0.000 0.000 1.176 5 A CA 0.824 52.861 52.037 -0.000 0.000 0.628 5 A CB -0.293 18.707 19.000 -0.000 0.000 0.816 5 A HN 0.522 8.672 8.150 -0.000 0.000 0.444 6 I N 1.337 121.907 120.570 -0.000 0.000 2.331 6 I HA 0.243 4.413 4.170 -0.000 0.000 0.292 6 I C -0.522 175.595 176.117 -0.000 0.000 0.998 6 I CA -0.429 60.871 61.300 -0.000 0.000 1.267 6 I CB 0.908 38.908 38.000 -0.000 0.000 1.386 6 I HN 0.290 8.500 8.210 -0.000 0.000 0.476 7 Q N 6.385 126.185 119.800 -0.000 0.000 2.261 7 Q HA 0.444 4.784 4.340 -0.000 0.000 0.252 7 Q C -2.028 173.972 176.000 -0.000 0.000 0.915 7 Q CA -1.627 54.176 55.803 -0.000 0.000 0.915 7 Q CB 0.785 29.523 28.738 -0.000 0.000 1.204 7 Q HN 0.367 8.637 8.270 -0.000 0.000 0.421 8 P HA 0.167 4.587 4.420 -0.000 0.000 0.270 8 P C -0.985 176.315 177.300 -0.000 0.000 1.223 8 P CA -0.273 62.827 63.100 -0.000 0.000 0.785 8 P CB 0.630 32.330 31.700 -0.000 0.000 0.923 9 V N 2.801 122.715 119.914 -0.000 0.000 2.567 9 V HA 0.277 4.397 4.120 -0.000 0.000 0.298 9 V C -0.438 175.656 176.094 -0.000 0.000 1.047 9 V CA -0.497 61.803 62.300 -0.000 0.000 0.880 9 V CB 1.450 33.273 31.823 -0.000 0.000 1.009 9 V HN 0.329 8.519 8.190 -0.000 0.000 0.429 10 L N 4.512 125.735 121.223 -0.000 0.000 2.280 10 L HA 0.971 5.311 4.340 -0.000 0.000 0.287 10 L C 0.392 177.262 176.870 -0.000 0.000 1.023 10 L CA 0.260 55.100 54.840 -0.000 0.000 0.819 10 L CB 1.000 43.059 42.059 -0.000 0.000 1.212 10 L HN 0.916 9.146 8.230 -0.000 0.000 0.420 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