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 1joj_1_R DATA FIRST_RESID 2 DATA SEQUENCE MYWYPY 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.449 176.300 0.248 0.000 1.140 2 M CA 0.000 55.366 55.300 0.111 0.000 0.988 2 M CB 0.000 32.634 32.600 0.056 0.000 1.302 3 Y N 0.887 121.260 120.300 0.122 0.000 2.460 3 Y HA 0.370 4.920 4.550 -0.000 0.000 0.249 3 Y C 0.515 176.661 175.900 0.409 0.000 1.024 3 Y CA 1.533 59.763 58.100 0.218 0.000 1.044 3 Y CB 0.193 38.751 38.460 0.163 0.000 1.034 3 Y HN 0.484 nan 8.280 nan 0.000 0.470 4 W N -1.735 119.646 121.300 0.135 0.000 3.739 4 W HA 0.198 4.858 4.660 0.000 0.000 0.282 4 W C -2.333 174.292 176.519 0.176 0.000 1.202 4 W CA -1.514 55.868 57.345 0.061 0.000 1.163 4 W CB -0.742 28.697 29.460 -0.035 0.000 1.289 4 W HN 0.142 nan 8.180 nan 0.000 0.571 5 Y N 2.503 123.099 120.300 0.494 0.000 2.365 5 Y HA 0.247 4.797 4.550 -0.000 0.000 0.340 5 Y C -1.499 174.741 175.900 0.567 0.000 1.016 5 Y CA -1.962 56.352 58.100 0.358 0.000 1.196 5 Y CB 1.382 39.997 38.460 0.259 0.000 1.167 5 Y HN -0.087 nan 8.280 nan 0.000 0.509 6 P HA 0.157 nan 4.420 nan 0.000 0.218 6 P C -1.115 176.455 177.300 0.449 0.000 1.793 6 P CA 0.683 64.102 63.100 0.532 0.000 0.941 6 P CB -0.377 31.372 31.700 0.081 0.000 1.919 7 Y N 0.000 120.503 120.300 0.338 0.000 2.660 7 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 7 Y CA 0.000 58.234 58.100 0.223 0.000 1.940 7 Y CB 0.000 38.535 38.460 0.126 0.000 1.050 7 Y HN 0.000 nan 8.280 nan 0.000 0.758