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 1lhg_1_I DATA FIRST_RESID 54 DATA SEQUENCE GDFEEIP 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 54 G HA2 0.000 nan 3.960 nan 0.000 0.244 54 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 54 G C 0.000 175.044 174.900 0.239 0.000 0.946 54 G CA 0.000 45.226 45.100 0.210 0.000 0.502 55 D N 0.420 120.979 120.400 0.265 0.000 2.354 55 D HA 0.039 4.674 4.640 -0.008 0.000 0.216 55 D C 0.316 176.571 176.300 -0.075 0.000 0.970 55 D CA 0.132 54.159 54.000 0.045 0.000 0.905 55 D CB -0.225 40.558 40.800 -0.029 0.000 0.903 55 D HN 0.112 nan 8.370 nan 0.000 0.508 56 F N 1.046 120.996 119.950 -0.000 0.000 2.418 56 F HA 0.215 4.742 4.527 -0.000 0.000 0.341 56 F C 1.143 176.943 175.800 -0.000 0.000 1.120 56 F CA -0.501 57.499 58.000 -0.000 0.000 1.232 56 F CB 0.460 39.460 39.000 -0.000 0.000 1.175 56 F HN -0.220 nan 8.300 nan 0.000 0.569 57 E N 2.285 122.564 120.200 0.131 0.000 2.259 57 E HA 0.075 4.420 4.350 -0.008 0.000 0.281 57 E C -0.380 176.284 176.600 0.106 0.000 1.027 57 E CA -0.784 55.664 56.400 0.080 0.000 0.838 57 E CB 0.624 30.345 29.700 0.034 0.000 1.066 57 E HN 0.404 nan 8.360 nan 0.000 0.401 58 E N 2.817 123.061 120.200 0.073 0.000 2.467 58 E HA -0.009 4.336 4.350 -0.008 0.000 0.264 58 E C 0.163 176.793 176.600 0.051 0.000 1.020 58 E CA 0.472 56.907 56.400 0.058 0.000 0.945 58 E CB 0.349 30.071 29.700 0.037 0.000 0.942 58 E HN 0.441 nan 8.360 nan 0.000 0.449 59 I N -0.382 120.213 120.570 0.042 0.000 2.607 59 I HA 0.459 4.625 4.170 -0.008 0.000 0.305 59 I C -1.606 174.524 176.117 0.021 0.000 0.995 59 I CA -2.171 59.150 61.300 0.034 0.000 1.148 59 I CB 0.206 38.227 38.000 0.034 0.000 1.323 59 I HN 0.240 nan 8.210 nan 0.000 0.461 60 P HA 0.000 nan 4.420 nan 0.000 0.216 60 P CA 0.000 63.108 63.100 0.013 0.000 0.800 60 P CB 0.000 31.707 31.700 0.012 0.000 0.726