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 1xoc_1_B DATA FIRST_RESID 1 DATA SEQUENCE VDSKNTSSW 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.104 176.094 0.016 0.000 1.182 1 V CA 0.000 62.309 62.300 0.014 0.000 1.235 1 V CB 0.000 31.834 31.823 0.018 0.000 1.184 2 D N 1.039 121.449 120.400 0.016 0.000 2.466 2 D HA 0.616 5.256 4.640 0.001 0.000 0.262 2 D C 0.209 176.522 176.300 0.022 0.000 1.177 2 D CA -0.505 53.505 54.000 0.017 0.000 1.035 2 D CB 1.228 42.036 40.800 0.013 0.000 1.105 2 D HN 0.680 nan 8.370 nan 0.000 0.551 3 S N -0.591 115.122 115.700 0.022 0.000 2.564 3 S HA 0.378 4.848 4.470 0.001 0.000 0.278 3 S C -0.098 174.521 174.600 0.031 0.000 1.333 3 S CA -0.462 57.755 58.200 0.029 0.000 1.048 3 S CB 0.249 63.464 63.200 0.025 0.000 0.900 3 S HN 0.324 nan 8.310 nan 0.000 0.505 4 K N 1.750 122.175 120.400 0.042 0.000 2.498 4 K HA 0.328 4.648 4.320 0.001 0.000 0.254 4 K C -1.031 175.597 176.600 0.047 0.000 0.933 4 K CA -0.824 55.485 56.287 0.038 0.000 0.806 4 K CB 1.088 33.610 32.500 0.036 0.000 1.301 4 K HN 0.410 nan 8.250 nan 0.000 0.432 5 N N 1.155 119.874 118.700 0.033 0.000 2.454 5 N HA 0.004 4.745 4.740 0.001 0.000 0.260 5 N C -0.607 174.919 175.510 0.027 0.000 1.218 5 N CA 0.447 53.517 53.050 0.032 0.000 0.904 5 N CB 1.077 39.574 38.487 0.016 0.000 1.065 5 N HN 0.447 nan 8.380 nan 0.000 0.462 6 T N -0.486 114.094 114.554 0.042 0.000 2.829 6 T HA 0.271 4.622 4.350 0.001 0.000 0.280 6 T C 1.198 175.854 174.700 -0.072 0.000 0.999 6 T CA -0.747 61.348 62.100 -0.008 0.000 0.983 6 T CB 0.575 69.504 68.868 0.101 0.000 0.968 6 T HN 0.462 nan 8.240 nan 0.000 0.446 7 S N 2.872 118.474 115.700 -0.163 0.000 2.425 7 S HA 0.092 4.562 4.470 0.001 0.000 0.225 7 S C 1.119 175.577 174.600 -0.237 0.000 1.024 7 S CA 0.256 58.361 58.200 -0.158 0.000 0.951 7 S CB -0.280 62.834 63.200 -0.143 0.000 0.796 7 S HN 0.816 nan 8.310 nan 0.000 0.498 8 S N 0.144 115.547 115.700 -0.494 0.000 2.672 8 S HA 0.648 5.119 4.470 0.001 0.000 0.276 8 S C -0.344 173.882 174.600 -0.624 0.000 1.207 8 S CA -0.805 56.981 58.200 -0.691 0.000 1.002 8 S CB -0.084 62.481 63.200 -1.058 0.000 0.998 8 S HN 0.669 nan 8.310 nan 0.000 0.542 9 W N 0.000 121.300 121.300 -0.000 0.000 2.388 9 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 9 W CA 0.000 57.345 57.345 -0.000 0.000 1.226 9 W CB 0.000 29.460 29.460 -0.000 0.000 1.126 9 W HN 0.000 nan 8.180 nan 0.000 0.535