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 3c5i_1_E DATA FIRST_RESID 3 DATA SEQUENCE NLYFQ 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.530 175.510 0.033 0.000 1.280 3 N CA 0.000 53.072 53.050 0.036 0.000 0.885 3 N CB 0.000 38.517 38.487 0.049 0.000 1.341 4 L N 0.634 121.870 121.223 0.022 0.000 1.989 4 L HA 0.074 4.414 4.340 -0.000 0.000 0.211 4 L C -0.021 176.742 176.870 -0.179 0.000 1.071 4 L CA 1.966 56.739 54.840 -0.111 0.000 0.749 4 L CB -0.456 41.487 42.059 -0.194 0.000 0.890 4 L HN 0.569 nan 8.230 nan 0.000 0.431 5 Y N -1.600 118.724 120.300 0.041 0.000 2.335 5 Y HA 0.248 4.798 4.550 -0.000 0.000 0.323 5 Y C 0.030 175.985 175.900 0.092 0.000 1.224 5 Y CA -0.838 57.302 58.100 0.067 0.000 1.241 5 Y CB 0.290 38.776 38.460 0.042 0.000 1.235 5 Y HN -0.015 nan 8.280 nan 0.000 0.492 6 F N 2.833 122.870 119.950 0.145 0.000 2.443 6 F HA 0.271 4.798 4.527 -0.000 0.000 0.353 6 F C -0.153 175.696 175.800 0.082 0.000 1.101 6 F CA 0.020 58.070 58.000 0.083 0.000 1.226 6 F CB 0.287 39.319 39.000 0.053 0.000 1.140 6 F HN 0.528 nan 8.300 nan 0.000 0.557 7 Q N 0.000 119.269 119.800 -0.886 0.000 0.000 7 Q HA 0.000 4.340 4.340 -0.000 0.000 0.000 7 Q CA 0.000 55.375 55.803 -0.713 0.000 0.000 7 Q CB 0.000 28.552 28.738 -0.310 0.000 0.000 7 Q HN 0.000 nan 8.270 nan 0.000 0.000