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 1nrp_1_R DATA FIRST_RESID 38 DATA SEQUENCE LDPXSXXXXX XXXKYEPF 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 38 L HA 0.000 nan 4.340 nan 0.000 0.249 38 L C 0.000 176.887 176.870 0.029 0.000 1.165 38 L CA 0.000 54.856 54.840 0.026 0.000 0.813 38 L CB 0.000 42.077 42.059 0.029 0.000 0.961 39 D N 0.502 120.916 120.400 0.023 0.000 10.804 39 D HA -0.134 4.505 4.640 -0.000 0.000 0.364 39 D C -2.087 174.228 176.300 0.025 0.000 3.053 39 D CA 0.747 54.761 54.000 0.023 0.000 2.493 39 D CB 0.470 41.285 40.800 0.026 0.000 1.114 39 D HN 0.070 nan 8.370 nan 0.000 0.990 52 Y N 1.380 121.706 120.300 0.043 0.000 2.615 52 Y HA 0.341 4.891 4.550 -0.000 0.000 0.341 52 Y C -0.196 175.742 175.900 0.062 0.000 1.089 52 Y CA -0.803 57.332 58.100 0.059 0.000 1.049 52 Y CB 2.198 40.713 38.460 0.092 0.000 1.296 52 Y HN -0.014 nan 8.280 nan 0.000 0.470 53 E N 1.864 122.195 120.200 0.218 0.000 2.622 53 E HA 0.320 4.670 4.350 -0.000 0.000 0.255 53 E C -2.142 174.558 176.600 0.167 0.000 1.313 53 E CA -1.709 54.766 56.400 0.125 0.000 1.011 53 E CB 0.260 29.984 29.700 0.041 0.000 1.173 53 E HN 0.351 nan 8.360 nan 0.000 0.601 54 P HA 0.137 nan 4.420 nan 0.000 0.275 54 P C -0.951 176.410 177.300 0.102 0.000 1.266 54 P CA 0.105 63.297 63.100 0.152 0.000 0.793 54 P CB 0.381 32.126 31.700 0.076 0.000 1.074 55 F N 0.000 119.962 119.950 0.020 0.000 0.000 55 F HA 0.000 4.527 4.527 -0.000 0.000 0.000 55 F CA 0.000 58.007 58.000 0.012 0.000 0.000 55 F CB 0.000 39.002 39.000 0.002 0.000 0.000 55 F HN 0.000 nan 8.300 nan 0.000 0.000