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 1lhf_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 3.960 3.960 -0.000 0.000 0.244 54 G C 0.000 174.998 174.900 0.163 0.000 0.946 54 G CA 0.000 45.210 45.100 0.183 0.000 0.502 55 D N -0.006 120.530 120.400 0.226 0.000 2.349 55 D HA 0.254 4.893 4.640 -0.000 0.000 0.215 55 D C 0.073 176.222 176.300 -0.251 0.000 1.016 55 D CA -0.205 53.764 54.000 -0.053 0.000 0.870 55 D CB 0.009 40.715 40.800 -0.157 0.000 0.917 55 D HN 0.153 nan 8.370 nan 0.000 0.524 56 F N 1.035 120.985 119.950 -0.000 0.000 2.399 56 F HA 0.342 4.869 4.527 -0.000 0.000 0.328 56 F C 0.814 176.614 175.800 -0.000 0.000 1.084 56 F CA -1.112 56.888 58.000 -0.000 0.000 1.053 56 F CB 0.866 39.866 39.000 -0.000 0.000 1.209 56 F HN -0.242 nan 8.300 nan 0.000 0.502 57 E N 1.900 122.190 120.200 0.150 0.000 2.200 57 E HA 0.083 4.432 4.350 -0.000 0.000 0.283 57 E C -0.407 176.249 176.600 0.094 0.000 1.015 57 E CA -0.719 55.732 56.400 0.085 0.000 0.819 57 E CB 0.626 30.355 29.700 0.047 0.000 1.081 57 E HN 0.380 nan 8.360 nan 0.000 0.397 58 E N 3.023 123.263 120.200 0.067 0.000 2.534 58 E HA -0.047 4.302 4.350 -0.000 0.000 0.264 58 E C 0.036 176.661 176.600 0.043 0.000 0.981 58 E CA 0.518 56.948 56.400 0.050 0.000 0.948 58 E CB 0.248 29.967 29.700 0.033 0.000 0.934 58 E HN 0.489 nan 8.360 nan 0.000 0.459 59 I N 0.352 120.942 120.570 0.034 0.000 2.460 59 I HA 0.452 4.621 4.170 -0.000 0.000 0.298 59 I C -1.582 174.545 176.117 0.017 0.000 0.989 59 I CA -2.112 59.203 61.300 0.026 0.000 1.173 59 I CB 0.558 38.572 38.000 0.024 0.000 1.338 59 I HN 0.254 nan 8.210 nan 0.000 0.456 60 P HA 0.000 nan 4.420 nan 0.000 0.216 60 P CA 0.000 63.106 63.100 0.010 0.000 0.800 60 P CB 0.000 31.705 31.700 0.009 0.000 0.726