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 3p8o_1_C DATA FIRST_RESID 220 DATA SEQUENCE KGSVVIVGRI ILS 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 220 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 220 K C 0.000 176.600 176.600 -0.000 0.000 0.988 220 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 220 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 221 G N 2.378 111.178 108.800 -0.000 0.000 2.441 221 G HA2 0.422 4.382 3.960 -0.000 0.000 0.243 221 G HA3 0.422 4.382 3.960 -0.000 0.000 0.243 221 G C 0.455 175.355 174.900 -0.000 0.000 1.281 221 G CA 0.682 45.782 45.100 -0.000 0.000 0.854 221 G HN 1.176 9.466 8.290 -0.000 0.000 0.560 222 S N 0.451 116.151 115.700 -0.000 0.000 2.632 222 S HA 0.505 4.975 4.470 -0.000 0.000 0.267 222 S C 0.215 174.815 174.600 -0.000 0.000 1.276 222 S CA -0.847 57.353 58.200 -0.000 0.000 0.998 222 S CB 1.638 64.838 63.200 -0.000 0.000 0.953 222 S HN 0.490 8.800 8.310 -0.000 0.000 0.547 223 V N 1.411 121.325 119.914 -0.000 0.000 2.732 223 V HA 0.423 4.543 4.120 -0.000 0.000 0.297 223 V C -0.079 176.015 176.094 -0.000 0.000 1.060 223 V CA -0.519 61.781 62.300 -0.000 0.000 1.038 223 V CB 1.201 33.024 31.823 -0.000 0.000 1.003 223 V HN 0.781 8.971 8.190 -0.000 0.000 0.481 224 V N 4.890 124.804 119.914 -0.000 0.000 2.588 224 V HA 0.446 4.566 4.120 -0.000 0.000 0.304 224 V C -0.146 175.948 176.094 -0.000 0.000 1.042 224 V CA -0.576 61.724 62.300 -0.000 0.000 0.877 224 V CB 2.018 33.841 31.823 -0.000 0.000 0.996 224 V HN 0.641 8.831 8.190 -0.000 0.000 0.425 225 I N 5.016 125.586 120.570 -0.000 0.000 2.421 225 I HA 0.112 4.282 4.170 -0.000 0.000 0.291 225 I C 0.976 177.093 176.117 -0.000 0.000 1.089 225 I CA 0.123 61.423 61.300 -0.000 0.000 1.354 225 I CB 1.260 39.260 38.000 -0.000 0.000 1.413 225 I HN 0.634 8.844 8.210 -0.000 0.000 0.513 226 V N 2.733 122.647 119.914 -0.000 0.000 3.528 226 V HA 0.649 4.769 4.120 -0.000 0.000 0.294 226 V C 0.581 176.675 176.094 -0.000 0.000 1.404 226 V CA 0.253 62.553 62.300 -0.000 0.000 1.065 226 V CB -0.129 31.694 31.823 -0.000 0.000 0.904 226 V HN 0.868 9.058 8.190 -0.000 0.000 0.435 227 G N 0.587 109.387 108.800 -0.000 0.000 2.328 227 G HA2 0.585 4.545 3.960 -0.000 0.000 0.295 227 G HA3 0.585 4.545 3.960 -0.000 0.000 0.295 227 G C -1.520 173.380 174.900 -0.000 0.000 1.413 227 G CA -0.446 44.654 45.100 -0.000 0.000 0.817 227 G HN 0.630 8.920 8.290 -0.000 0.000 0.546 228 R N -0.787 119.713 120.500 -0.000 0.000 2.734 228 R HA 0.724 5.064 4.340 -0.000 0.000 0.271 228 R C -1.961 174.339 176.300 -0.000 0.000 1.021 228 R CA -0.904 55.196 56.100 -0.000 0.000 0.893 228 R CB 0.919 31.219 30.300 -0.000 0.000 1.244 228 R HN 0.642 8.912 8.270 -0.000 0.000 0.464 229 I N 2.116 122.686 120.570 -0.000 0.000 2.466 229 I HA 0.375 4.545 4.170 -0.000 0.000 0.289 229 I C -0.275 175.842 176.117 -0.000 0.000 1.026 229 I CA -1.221 60.080 61.300 -0.000 0.000 1.078 229 I CB 2.003 40.003 38.000 -0.000 0.000 1.249 229 I HN 0.367 8.577 8.210 -0.000 0.000 0.429 230 I N 6.603 127.173 120.570 -0.000 0.000 2.359 230 I HA 0.361 4.531 4.170 -0.000 0.000 0.294 230 I C -0.295 175.822 176.117 -0.000 0.000 0.987 230 I CA -0.712 60.588 61.300 -0.000 0.000 1.225 230 I CB 1.353 39.353 38.000 -0.000 0.000 1.366 230 I HN 0.263 8.473 8.210 -0.000 0.000 0.466 231 L N 5.878 127.101 121.223 -0.000 0.000 2.317 231 L HA 0.572 4.912 4.340 -0.000 0.000 0.281 231 L C 0.410 177.280 176.870 -0.000 0.000 1.024 231 L CA 0.066 54.906 54.840 -0.000 0.000 0.810 231 L CB 1.579 43.638 42.059 -0.000 0.000 1.240 231 L HN 0.850 9.080 8.230 -0.000 0.000 0.427 232 S N 0.000 115.700 115.700 -0.000 0.000 0.000 232 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 232 S CA 0.000 58.200 58.200 -0.000 0.000 0.000 232 S CB 0.000 63.200 63.200 -0.000 0.000 0.000 232 S HN 0.000 8.310 8.310 -0.000 0.000 0.000