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 5gds_1_I DATA FIRST_RESID 2 DATA SEQUENCE VXTXXXXXXX XXXXDYEEIP XXY 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.096 176.094 0.003 0.000 1.182 2 V CA 0.000 62.302 62.300 0.003 0.000 1.235 2 V CB 0.000 31.826 31.823 0.004 0.000 1.184 17 Y N 1.684 121.984 120.300 0.001 0.000 2.304 17 Y HA 0.341 4.888 4.550 -0.004 0.000 0.328 17 Y C 1.304 177.206 175.900 0.003 0.000 1.123 17 Y CA -0.689 57.411 58.100 0.000 0.000 1.218 17 Y CB 0.874 39.333 38.460 -0.001 0.000 1.207 17 Y HN -0.002 nan 8.280 nan 0.000 0.495 18 E N 3.051 123.330 120.200 0.132 0.000 2.415 18 E HA -0.039 4.316 4.350 0.009 0.000 0.263 18 E C -0.582 176.075 176.600 0.094 0.000 0.995 18 E CA -0.299 56.151 56.400 0.083 0.000 0.915 18 E CB 0.484 30.218 29.700 0.057 0.000 0.951 18 E HN 0.627 nan 8.360 nan 0.000 0.449 19 E N 2.957 123.200 120.200 0.072 0.000 2.392 19 E HA 0.059 4.414 4.350 0.009 0.000 0.264 19 E C 0.070 176.712 176.600 0.068 0.000 1.024 19 E CA -0.208 56.233 56.400 0.069 0.000 0.903 19 E CB 0.496 30.230 29.700 0.056 0.000 0.963 19 E HN 0.429 nan 8.360 nan 0.000 0.432 20 I N 1.225 121.839 120.570 0.072 0.000 2.677 20 I HA 0.374 4.549 4.170 0.009 0.000 0.305 20 I C -2.064 174.133 176.117 0.134 0.000 0.988 20 I CA -1.781 59.575 61.300 0.094 0.000 1.260 20 I CB -0.239 37.805 38.000 0.072 0.000 1.410 20 I HN 0.285 nan 8.210 nan 0.000 0.523 24 Y N 0.000 120.298 120.300 -0.004 0.000 2.660 24 Y HA 0.000 4.558 4.550 0.013 0.000 0.201 24 Y CA 0.000 58.096 58.100 -0.006 0.000 1.940 24 Y CB 0.000 38.455 38.460 -0.008 0.000 1.050 24 Y HN 0.000 nan 8.280 nan 0.000 0.758