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 1d4p_1_H DATA FIRST_RESID 300 DATA SEQUENCE GDFEEIPEEX LQ 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 300 G HA2 0.000 nan 3.960 nan 0.000 0.244 300 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 300 G C 0.000 174.801 174.900 -0.165 0.000 0.946 300 G CA 0.000 45.035 45.100 -0.109 0.000 0.502 301 D N -0.284 120.058 120.400 -0.097 0.000 2.414 301 D HA 0.503 5.143 4.640 -0.001 0.000 0.251 301 D C -0.408 175.792 176.300 -0.166 0.000 1.252 301 D CA -0.268 53.711 54.000 -0.036 0.000 0.999 301 D CB 0.397 41.231 40.800 0.056 0.000 1.093 301 D HN 0.167 nan 8.370 nan 0.000 0.515 302 F N -0.965 118.985 119.950 -0.000 0.000 2.377 302 F HA 0.219 4.746 4.527 -0.000 0.000 0.328 302 F C 1.324 177.124 175.800 -0.000 0.000 1.094 302 F CA -0.843 57.157 58.000 -0.000 0.000 1.093 302 F CB 0.964 39.964 39.000 -0.000 0.000 1.214 302 F HN 0.323 nan 8.300 nan 0.000 0.518 303 E N 1.470 121.766 120.200 0.160 0.000 2.343 303 E HA 0.133 4.482 4.350 -0.001 0.000 0.269 303 E C -0.846 175.816 176.600 0.102 0.000 1.047 303 E CA -0.776 55.680 56.400 0.093 0.000 0.874 303 E CB 0.651 30.384 29.700 0.055 0.000 1.033 303 E HN 0.610 nan 8.360 nan 0.000 0.409 304 E N 3.737 123.975 120.200 0.065 0.000 2.465 304 E HA 0.070 4.420 4.350 -0.001 0.000 0.260 304 E C 0.129 176.754 176.600 0.042 0.000 0.980 304 E CA 0.174 56.603 56.400 0.048 0.000 0.927 304 E CB 0.044 29.764 29.700 0.032 0.000 0.934 304 E HN 0.424 nan 8.360 nan 0.000 0.459 305 I N -0.930 119.661 120.570 0.034 0.000 2.607 305 I HA 0.514 4.683 4.170 -0.001 0.000 0.305 305 I C -2.243 173.883 176.117 0.015 0.000 0.995 305 I CA -3.239 58.076 61.300 0.025 0.000 1.148 305 I CB 0.901 38.913 38.000 0.019 0.000 1.323 305 I HN 0.241 nan 8.210 nan 0.000 0.461 306 P HA -0.038 nan 4.420 nan 0.000 0.263 306 P C 0.279 177.582 177.300 0.005 0.000 1.168 306 P CA 0.291 63.396 63.100 0.008 0.000 0.759 306 P CB 0.550 32.255 31.700 0.007 0.000 0.782 307 E N 2.586 122.789 120.200 0.004 0.000 2.204 307 E HA -0.174 4.175 4.350 -0.001 0.000 0.195 307 E C 0.595 177.195 176.600 -0.000 0.000 0.990 307 E CA 0.932 57.333 56.400 0.002 0.000 0.821 307 E CB -0.176 29.525 29.700 0.002 0.000 0.750 307 E HN 0.466 nan 8.360 nan 0.000 0.477 311 Q N 0.000 119.796 119.800 -0.007 0.000 2.315 311 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 311 Q CA 0.000 55.799 55.803 -0.006 0.000 1.022 311 Q CB 0.000 28.735 28.738 -0.004 0.000 1.108 311 Q HN 0.000 nan 8.270 nan 0.000 0.481